 vasp.4.6.31 08Feb07 complex 
 executed on             LinuxPgi date 2007.03.02  13:01:42
 running on    2 nodes
 distr:  one band on    1 nodes,    2 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW Ir                                
 POTCAR:    PAW H                                 
 POTCAR:    PAW Ir                                
   VRHFIN =Ir: s1d8                                                             
   LEXCH  = 91                                                                  
   EATOM  =   561.0228 eV,   41.2340 Ry                                         
                                                                                
   TITEL  = PAW Ir                                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.250    partial core radius                                     
   POMASS =  192.220; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.600    outmost cutoff radius                                   
   RWIGS  =    2.690; RWIGS  =    1.423    wigner-seitz radius (au A)           
   ENMAX  =  210.865; ENMIN  =  158.149 eV                                      
   RCLOC  =    1.857    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  318.962                                                            
   DEXC   =    -.009                                                            
   RMAX   =    3.175    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.748    core radius for depl-charge                             
   QCUT   =   -3.937; QGAM   =    7.874    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.600                                                     
     2   .000     23  2.600                                                     
     0   .000     23  2.600                                                     
     0   .000     23  2.600                                                     
     1  -.200     23  2.600                                                     
     1  1.500     23  2.600                                                     
     3   .000      7   .000                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=            2  read in
    real space projection operators read in
  non local Contribution for L=            2  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =            6
   number of lm-projection operators is LMMAX =           18

 POTCAR:    PAW H                                 
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = 91                                                                  
   EATOM  =    12.5313 eV,     .9210 Ry                                         
                                                                                
   TITEL  = PAW H                                                               
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =     .700; RWIGS  =     .370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =     .701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    2.174    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    core radius for depl-charge                             
   QCUT   =   -5.749; QGAM   =   11.498    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.100                                                     
     0   .500     23  1.100                                                     
     1  -.300     23  1.100                                                     
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5

  PAW Ir                                :
 energy of atom  1       EATOM= -561.0228
 kinetic energy error for atom=    0.0413 (will be added to EATOM!!)
  PAW H                                 :
 energy of atom  2       EATOM=  -12.5313
 kinetic energy error for atom=    0.0871 (will be added to EATOM!!)

 EXHCAR: internal setup
 exchange correlation table for  LEXCH =        7
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 POSCAR: Ir H                                    
  positions in direct lattice
  No initial velocities read in

 VTST: version 2.01

 CHAIN: initializing optimizer
 
 OPT: Using Conjugate-Gradient optimizer
 OPT: CG, Init
 OPT: CG, FDSTEP      0.005000
 OPT: CG, MAXMOVE      0.200000
 
 CHAIN: Read ICHAIN             2
 CHAIN: Running the Dimer method

 Dimer: -----------------
 Dimer: Input Parameters
 Dimer:   Seed      0
 Dimer: RotMax      4
 Dimer:     dR      0.005000
 Dimer:  FNMax      1.000000
 Dimer:  FNMin      0.010000
 Dimer: -----------------



--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.125  0.125  0.125-   3 2.66   4 2.66   2 2.66   2 2.72   3 2.72   4 2.72   4 2.72   3 2.72
                             2 2.72   2 2.77   4 2.77   3 2.77
   2  0.125  0.635  0.635-   5 1.60   1 2.66   4 2.66   3 2.66   1 2.72   4 2.72   3 2.72   3 2.72
                             4 2.72   1 2.72   3 2.77   4 2.77   1 2.77
   3  0.635  0.125  0.635-   5 1.60   1 2.66   4 2.66   2 2.66   1 2.72   4 2.72   2 2.72   2 2.72
                             4 2.72   1 2.72   2 2.77   4 2.77   1 2.77
   4  0.635  0.635  0.125-   5 1.60   1 2.66   3 2.66   2 2.66   2 2.72   3 2.72   1 2.72   3 2.72
                             1 2.72   2 2.72   2 2.77   3 2.77   1 2.77
   5  0.480  0.480  0.480-   4 1.60   3 1.60   2 1.60


IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.



 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-Points           NKPTS =      4   number of bands    NBANDS=     22
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5416
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   32
   support grid    NGXF=    32 NGYF=   32 NGZF=   32
   ions per type =               4   1
 NGX,Y,Z   is equivalent  to a cutoff of   6.92,  6.92,  6.92 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  13.84, 13.84, 13.84 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    15 NGY =   15 NGZ =   15
 SYSTEM =  Typical Dimer Run                       
 POSCAR =  Ir H                                    

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = norm      medium, high low
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  250.0 eV  18.37 Ry    4.29 a.u.   4.96  4.96  4.96*2*pi/ulx,y,z
   ENINI  =  250.0     initial cutoff
   ENAUG  =  400.0 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-06   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.1E-02   stopping-criterion for IOM
   NSW    =    600    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    600    inner block; outer block 
   IBRION =      3    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  =   0.00    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =  0.00 mass=  -0.338E-27a.u.
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 192.22  1.00
  Ionic Valenz
   ZVAL   =   9.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
   NELECT =      37.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.11E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.10     timestep for ELM

  volume/ion in A,a.u.               =      11.36        76.63
  Fermi-wavevector in a.u.,eV,Ry     =   1.419333 27.409018  2.014506

 Second variation
   LSECVAR=     F    do a second variation

 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   IDIPOL =      0    1-x, 2-y, 3-z
   LDIPOL =      F    correct potential



--------------------------------------------------------------------------------------------------------


 quickmin algorithm: (dynamic with friction)
   using selective dynamics as specified on POSCAR
 charge density will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 performe sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands             3
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977



 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.250
   0.25000000 -0.25000000  0.25000000       0.250
  -0.25000000 -0.25000000  0.25000000       0.250

 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.250
   0.25000000 -0.25000000  0.25000000       0.250
  -0.25000000 -0.25000000  0.25000000       0.250

 position of ions in fractional coordinates (direct lattice) 
   0.12500000  0.12500000  0.12500000
   0.12500937  0.63473653  0.63473930
   0.63473766  0.12500788  0.63474031
   0.63473926  0.63473848  0.12501068
   0.47985749  0.47985229  0.47985339

 position of ions in cartesian coordinates  (Angst):
   0.48043482  0.48043482  0.48043482
   0.48047084  2.43959623  2.43960687
   2.43960057  0.48046509  2.43961075
   2.43960670  2.43960372  0.48047586
   1.84432195  1.84430199  1.84430619



--------------------------------------------------------------------------------------------------------


 k-point  1 :  0.25000.25000.2500  plane waves:    504
 k-point  2 :  -.25000.25000.2500  plane waves:    504
 k-point  3 :  0.2500-.25000.2500  plane waves:    504
 k-point  4 :  -.2500-.25000.2500  plane waves:    504

 maximum and minimum number of plane-waves per node :    504   504

 maximum number of plane-waves:    504
 maximal index in each direction: 
   IXMAX=  5   IYMAX=  5   IZMAX=  4
   IXMIN= -5   IYMIN= -5   IZMIN= -5

 WARNING: wrap around error must be expected set NGX to  22
 WARNING: wrap around error must be expected set NGY to  22
 WARNING: wrap around error must be expected set NGZ to  20

 parallel 3dFFT wavefunction:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3dFFT charge:
    minimum data exchange during FFTs selected (reduces bandwidth)

 For storing wavefunctions    0.71 MBYTES are necessary
 For predicting wavefunctions    0.60 MBYTES are necessary
Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 32   NGY  = 32   NGZ  = 32)
 gives a total of    729 points
 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron   37.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges          2541 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.461
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  VPU time    0.00: CPU time    0.00


----------------------------------------- Iteration    1(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.26: CPU time    0.27

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2232510E+03  (-0.1066866E+04)
 number of electron   37.0000000 magnetization 
 augmentation part    37.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -155.61605996
  -V(xc)+E(xc)   XCENC  =       -64.65936329
  PAW double counting   =      1831.37981122    -1668.84128825
  entropy T*S    EENTRO =        -0.02518634
  eigenvalues    EBANDS =       511.10333455
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       223.25095582 eV

  energy without entropy =      223.27614215  energy(sigma->0) =      223.25935126


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   2)  ---------------------------------------


    EDDAV :  VPU time    0.19: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.20: CPU time    0.21

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2458499E+03  (-0.2379463E+03)
 number of electron   37.0000000 magnetization 
 augmentation part    37.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -155.61605996
  -V(xc)+E(xc)   XCENC  =       -64.65936329
  PAW double counting   =      1831.37981122    -1668.84128825
  entropy T*S    EENTRO =        -0.01247155
  eigenvalues    EBANDS =       265.24072712
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -22.59893682 eV

  energy without entropy =      -22.58646528  energy(sigma->0) =      -22.59477964


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   3)  ---------------------------------------


    EDDAV :  VPU time    0.27: CPU time    0.28
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.28

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1697723E+02  (-0.1673905E+02)
 number of electron   37.0000000 magnetization 
 augmentation part    37.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -155.61605996
  -V(xc)+E(xc)   XCENC  =       -64.65936329
  PAW double counting   =      1831.37981122    -1668.84128825
  entropy T*S    EENTRO =        -0.02909502
  eigenvalues    EBANDS =       248.28012207
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -39.57616534 eV

  energy without entropy =      -39.54707032  energy(sigma->0) =      -39.56646700


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   4)  ---------------------------------------


    EDDAV :  VPU time    0.22: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.22: CPU time    0.23

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.3764007E+00  (-0.3741700E+00)
 number of electron   37.0000000 magnetization 
 augmentation part    37.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -155.61605996
  -V(xc)+E(xc)   XCENC  =       -64.65936329
  PAW double counting   =      1831.37981122    -1668.84128825
  entropy T*S    EENTRO =        -0.03058180
  eigenvalues    EBANDS =       247.90520819
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -39.95256601 eV

  energy without entropy =      -39.92198420  energy(sigma->0) =      -39.94237207


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   5)  ---------------------------------------


    EDDAV :  VPU time    0.23: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.25: CPU time    0.25

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1150899E-01  (-0.1146089E-01)
 number of electron   36.9999936 magnetization 
 augmentation part     9.9683784 magnetization 

 Broyden mixing:
  rms(total) = 0.81442E+00    rms(broyden)= 0.81258E+00
  rms(prec ) = 0.19475E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -155.61605996
  -V(xc)+E(xc)   XCENC  =       -64.65936329
  PAW double counting   =      1831.37981122    -1668.84128825
  entropy T*S    EENTRO =        -0.03077888
  eigenvalues    EBANDS =       247.89389628
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -39.96407500 eV

  energy without entropy =      -39.93329611  energy(sigma->0) =      -39.95381537


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.36

 eigenvalue-minimisations  :   254
 total energy-change (2. order) : 0.1546702E+01  (-0.2989237E+00)
 number of electron   36.9999934 magnetization 
 augmentation part    10.3722790 magnetization 

 Broyden mixing:
  rms(total) = 0.33413E+00    rms(broyden)= 0.33399E+00
  rms(prec ) = 0.82222E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5408
  1.5408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -137.21956703
  -V(xc)+E(xc)   XCENC  =       -64.85997072
  PAW double counting   =      1955.89190216    -1798.73987075
  entropy T*S    EENTRO =        -0.05253541
  eigenvalues    EBANDS =       236.65296105
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.41737283 eV

  energy without entropy =      -38.36483741  energy(sigma->0) =      -38.39986102


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.35

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.8505846E-01  (-0.2178288E+00)
 number of electron   36.9999942 magnetization 
 augmentation part    10.5714923 magnetization 

 Broyden mixing:
  rms(total) = 0.32066E+00    rms(broyden)= 0.31998E+00
  rms(prec ) = 0.10734E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9837
  1.6325  0.3350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -127.61214809
  -V(xc)+E(xc)   XCENC  =       -64.90981146
  PAW double counting   =      2076.95419811    -1923.81436597
  entropy T*S    EENTRO =        -0.02120143
  eigenvalues    EBANDS =       231.16130660
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.33231437 eV

  energy without entropy =      -38.31111293  energy(sigma->0) =      -38.32524722


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.36

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.2326044E+00  (-0.6414704E-01)
 number of electron   36.9999936 magnetization 
 augmentation part    10.6000415 magnetization 

 Broyden mixing:
  rms(total) = 0.42204E-01    rms(broyden)= 0.40664E-01
  rms(prec ) = 0.89406E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1428
  0.3528  1.2450  1.8306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -126.30335297
  -V(xc)+E(xc)   XCENC  =       -64.91495361
  PAW double counting   =      2105.60940097    -1953.28633254
  entropy T*S    EENTRO =        -0.05699913
  eigenvalues    EBANDS =       230.94281942
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.09970997 eV

  energy without entropy =      -38.04271084  energy(sigma->0) =      -38.08071026


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.22: CPU time    0.22
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.31

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1641610E-01  (-0.2835699E-02)
 number of electron   36.9999936 magnetization 
 augmentation part    10.6064910 magnetization 

 Broyden mixing:
  rms(total) = 0.18421E-01    rms(broyden)= 0.18253E-01
  rms(prec ) = 0.45844E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2436
  2.2591  1.5286  0.3567  0.8298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -125.66513593
  -V(xc)+E(xc)   XCENC  =       -64.91301042
  PAW double counting   =      2151.43040456    -2000.19648716
  entropy T*S    EENTRO =        -0.05997938
  eigenvalues    EBANDS =       231.41120657
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.08329387 eV

  energy without entropy =      -38.02331449  energy(sigma->0) =      -38.06330075


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.33

 eigenvalue-minimisations  :   226
 total energy-change (2. order) : 0.2308039E-02  (-0.3865788E-03)
 number of electron   36.9999936 magnetization 
 augmentation part    10.6016770 magnetization 

 Broyden mixing:
  rms(total) = 0.11969E-01    rms(broyden)= 0.11928E-01
  rms(prec ) = 0.32338E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1160
  2.3598  1.5365  0.8763  0.3586  0.4490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -125.60073007
  -V(xc)+E(xc)   XCENC  =       -64.91130585
  PAW double counting   =      2168.37953464    -2017.50866563
  entropy T*S    EENTRO =        -0.05859097
  eigenvalues    EBANDS =       231.70906416
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.08098583 eV

  energy without entropy =      -38.02239487  energy(sigma->0) =      -38.06145551


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.36

 eigenvalue-minimisations  :   258
 total energy-change (2. order) : 0.4400632E-03  (-0.1849364E-03)
 number of electron   36.9999936 magnetization 
 augmentation part    10.6000095 magnetization 

 Broyden mixing:
  rms(total) = 0.67561E-02    rms(broyden)= 0.67002E-02
  rms(prec ) = 0.16338E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1801
  2.5409  1.5300  1.5300  0.8307  0.3569  0.2918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -125.55216927
  -V(xc)+E(xc)   XCENC  =       -64.91059780
  PAW double counting   =      2175.00305536    -2024.26939128
  entropy T*S    EENTRO =        -0.05848152
  eigenvalues    EBANDS =       231.79733085
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.08054577 eV

  energy without entropy =      -38.02206425  energy(sigma->0) =      -38.06105193


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.32

 eigenvalue-minimisations  :   222
 total energy-change (2. order) : 0.1097800E-03  (-0.3465240E-04)
 number of electron   36.9999936 magnetization 
 augmentation part    10.6000147 magnetization 

 Broyden mixing:
  rms(total) = 0.13811E-02    rms(broyden)= 0.13471E-02
  rms(prec ) = 0.28972E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1624
  2.5581  1.5719  1.5719  0.8362  0.9541  0.3569  0.2881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -125.43997286
  -V(xc)+E(xc)   XCENC  =       -64.90966257
  PAW double counting   =      2183.39418400    -2032.82290312
  entropy T*S    EENTRO =        -0.05870185
  eigenvalues    EBANDS =       231.84691253
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.08043599 eV

  energy without entropy =      -38.02173414  energy(sigma->0) =      -38.06086871


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  13)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.34

 eigenvalue-minimisations  :   236
 total energy-change (2. order) : 0.1205901E-05  (-0.2634970E-05)
 number of electron   36.9999936 magnetization 
 augmentation part    10.6003670 magnetization 

 Broyden mixing:
  rms(total) = 0.74281E-03    rms(broyden)= 0.73777E-03
  rms(prec ) = 0.17678E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2234
  2.5821  2.1442  1.3605  1.3605  0.3569  0.2882  0.8946  0.8000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -125.43762555
  -V(xc)+E(xc)   XCENC  =       -64.90947618
  PAW double counting   =      2183.73496228    -2033.15174980
  entropy T*S    EENTRO =        -0.05865887
  eigenvalues    EBANDS =       231.83240545
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.08043478 eV

  energy without entropy =      -38.02177592  energy(sigma->0) =      -38.06088183


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.28: CPU time    0.28
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.36: CPU time    0.37

 eigenvalue-minimisations  :   266
 total energy-change (2. order) : 0.2218513E-05  (-0.4929512E-06)
 number of electron   36.9999936 magnetization 
 augmentation part    10.6004612 magnetization 

 Broyden mixing:
  rms(total) = 0.41906E-03    rms(broyden)= 0.41631E-03
  rms(prec ) = 0.12587E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1629
  2.6008  2.3266  1.3834  1.3834  0.8122  0.9151  0.3569  0.2882  0.3995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -125.44576686
  -V(xc)+E(xc)   XCENC  =       -64.90935087
  PAW double counting   =      2183.72575914    -2033.13030643
  entropy T*S    EENTRO =        -0.05866664
  eigenvalues    EBANDS =       231.82819122
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.08043257 eV

  energy without entropy =      -38.02176592  energy(sigma->0) =      -38.06087702


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.32

 eigenvalue-minimisations  :   220
 total energy-change (2. order) : 0.1169126E-05  (-0.1878535E-06)
 number of electron   36.9999936 magnetization 
 augmentation part    10.6004805 magnetization 

 Broyden mixing:
  rms(total) = 0.13453E-03    rms(broyden)= 0.13138E-03
  rms(prec ) = 0.34122E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1576
  2.6076  2.3758  1.4137  1.4137  1.0388  0.9733  0.8148  0.3569  0.2868  0.2948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -125.45005958
  -V(xc)+E(xc)   XCENC  =       -64.90929306
  PAW double counting   =      2183.69603658    -2033.09503175
  entropy T*S    EENTRO =        -0.05866471
  eigenvalues    EBANDS =       231.82687324
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.08043140 eV

  energy without entropy =      -38.02176669  energy(sigma->0) =      -38.06087649


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.13: CPU time    0.13
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.21: CPU time    0.21

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.6811343E-06  (-0.1718447E-07)
 number of electron   36.9999936 magnetization 
 augmentation part    10.6004789 magnetization 

 Broyden mixing:
  rms(total) = 0.72332E-04    rms(broyden)= 0.71927E-04
  rms(prec ) = 0.16969E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2019
  2.6730  2.4071  1.6367  1.4072  1.4072  1.0729  0.8861  0.7952  0.3569  0.2862
  0.2923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -125.45324463
  -V(xc)+E(xc)   XCENC  =       -64.90924905
  PAW double counting   =      2183.64189805    -2033.03761165
  entropy T*S    EENTRO =        -0.05865883
  eigenvalues    EBANDS =       231.82672752
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.08043072 eV

  energy without entropy =      -38.02177188  energy(sigma->0) =      -38.06087777


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.13: CPU time    0.13
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.21: CPU time    0.22

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.2132222E-06  (-0.3906141E-08)
 number of electron   36.9999936 magnetization 
 augmentation part    10.6004716 magnetization 

 Broyden mixing:
  rms(total) = 0.23108E-04    rms(broyden)= 0.22775E-04
  rms(prec ) = 0.61751E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2080
  2.6661  2.4453  2.0382  1.3552  1.3552  1.1322  0.8938  0.8938  0.7810  0.3569
  0.2863  0.2926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -125.45471349
  -V(xc)+E(xc)   XCENC  =       -64.90921045
  PAW double counting   =      2183.63380725    -2033.02816738
  entropy T*S    EENTRO =        -0.05866362
  eigenvalues    EBANDS =       231.82680930
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.08043050 eV

  energy without entropy =      -38.02176688  energy(sigma->0) =      -38.06087596


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.13: CPU time    0.13
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.19: CPU time    0.19

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.4473343E-07  (-0.9817416E-09)
 number of electron   36.9999936 magnetization 
 augmentation part    10.6004716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.07353349
  -1/2 Hartree   DENC   =      -125.45475519
  -V(xc)+E(xc)   XCENC  =       -64.90920462
  PAW double counting   =      2183.62803258    -2033.02219459
  entropy T*S    EENTRO =        -0.05866317
  eigenvalues    EBANDS =       231.82664665
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.08043046 eV

  energy without entropy =      -38.02176729  energy(sigma->0) =      -38.06087607


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1273       2 -48.2407       3 -48.2407       4 -48.2407       5 -30.7350



 E-fermi :  11.6640     XC(G=0): -14.0545     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.0527      2.00000
      2       2.7439      2.00000
      3       3.7677      2.00000
      4       3.7677      2.00000
      5       4.6749      2.00000
      6       5.2005      2.00000
      7       5.2005      2.00000
      8       6.2240      2.00000
      9       6.5739      2.00000
     10       6.8660      2.00000
     11       6.8660      2.00000
     12       7.2696      2.00000
     13       7.2696      2.00000
     14       8.6382      2.00000
     15       8.6382      2.00000
     16       8.8595      2.00000
     17       9.7447      2.00000
     18       9.7447      2.00000
     19      11.6868      0.80803
     20      11.6868      0.80792
     21      11.7554      0.30880
     22      12.4798      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5617      2.00000
      2       2.6123      2.00000
      3       3.5827      2.00000
      4       3.8608      2.00000
      5       4.3012      2.00000
      6       5.0691      2.00000
      7       5.1466      2.00000
      8       5.6566      2.00000
      9       6.5302      2.00000
     10       6.9368      2.00000
     11       6.9504      2.00000
     12       7.2868      2.00000
     13       7.3022      2.00000
     14       8.4799      2.00000
     15       8.5184      2.00000
     16       8.8071      2.00000
     17       9.6095      2.00000
     18       9.6589      2.00000
     19      11.7069      0.64618
     20      11.8205      0.02907
     21      11.8253      0.01654
     22      13.9762      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5617      2.00000
      2       2.6123      2.00000
      3       3.5827      2.00000
      4       3.8608      2.00000
      5       4.3012      2.00000
      6       5.0691      2.00000
      7       5.1466      2.00000
      8       5.6565      2.00000
      9       6.5302      2.00000
     10       6.9368      2.00000
     11       6.9504      2.00000
     12       7.2868      2.00000
     13       7.3022      2.00000
     14       8.4799      2.00000
     15       8.5184      2.00000
     16       8.8071      2.00000
     17       9.6095      2.00000
     18       9.6589      2.00000
     19      11.7069      0.64613
     20      11.8205      0.02907
     21      11.8253      0.01654
     22      13.9762      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5617      2.00000
      2       2.6123      2.00000
      3       3.5827      2.00000
      4       3.8608      2.00000
      5       4.3012      2.00000
      6       5.0691      2.00000
      7       5.1466      2.00000
      8       5.6565      2.00000
      9       6.5302      2.00000
     10       6.9368      2.00000
     11       6.9504      2.00000
     12       7.2868      2.00000
     13       7.3022      2.00000
     14       8.4799      2.00000
     15       8.5184      2.00000
     16       8.8071      2.00000
     17       9.6095      2.00000
     18       9.6589      2.00000
     19      11.7069      0.64612
     20      11.8205      0.02906
     21      11.8253      0.01654
     22      13.9763      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.216  -0.021   0.023  -0.021   0.000  -0.461   0.003  -0.003
 -0.021  -4.216  -0.012  -0.021   0.020   0.003  -0.461   0.002
  0.023  -0.012  -4.174  -0.012   0.000  -0.003   0.002  -0.466
 -0.021  -0.021  -0.012  -4.216  -0.020   0.003   0.003   0.002
  0.000   0.020   0.000  -0.020  -4.174   0.000  -0.003   0.000
 -0.461   0.003  -0.003   0.003   0.000   0.281   0.000   0.000
  0.003  -0.461   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.003   0.002  -0.466   0.002   0.000   0.000   0.000   0.282
  0.003   0.003   0.002  -0.461   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.466   0.000   0.000   0.000
  0.010   0.010   0.000   0.010   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.526  -0.021   0.022  -0.021   0.000   0.416   0.015  -0.025   0.015   0.000  -0.006   0.015  -0.011  -0.005  -0.011   0.001
 -0.021   1.526  -0.011  -0.021   0.019   0.015   0.416   0.013   0.015  -0.022  -0.006   0.015  -0.011  -0.011  -0.005   0.001
  0.022  -0.011   1.688  -0.011   0.000  -0.023   0.011   0.186   0.011   0.000   0.000   0.000  -0.001   0.001  -0.001   0.000
 -0.021  -0.021  -0.011   1.526  -0.019   0.015   0.015   0.013   0.416   0.022  -0.006   0.015  -0.005  -0.011  -0.011   0.001
  0.000   0.019   0.000  -0.019   1.688   0.000  -0.020   0.000   0.020   0.186   0.000   0.000  -0.001   0.000   0.001   0.000
  0.416   0.015  -0.023   0.015   0.000   0.414  -0.010   0.019  -0.010   0.000   0.014  -0.006  -0.014   0.001  -0.014   0.000
  0.015   0.416   0.011   0.015  -0.020  -0.010   0.414  -0.010  -0.010   0.017   0.014  -0.006  -0.014  -0.014   0.001   0.000
 -0.025   0.013   0.186   0.013   0.000   0.019  -0.010   0.416  -0.010   0.000   0.000   0.000   0.003  -0.007   0.003   0.000
  0.015   0.015   0.011   0.416   0.020  -0.010  -0.010  -0.010   0.414  -0.017   0.014  -0.006   0.001  -0.014  -0.014   0.000
  0.000  -0.022   0.000   0.022   0.186   0.000   0.017   0.000  -0.017   0.416   0.000   0.000   0.006   0.000  -0.006   0.000
 -0.006  -0.006   0.000  -0.006   0.000   0.014   0.014   0.000   0.014   0.000   1.259  -0.406  -0.021  -0.021  -0.021   0.001
  0.015   0.015   0.000   0.015   0.000  -0.006  -0.006   0.000  -0.006   0.000  -0.406   0.170   0.003   0.003   0.003   0.000
 -0.011  -0.011  -0.001  -0.005  -0.001  -0.014  -0.014   0.003   0.001   0.006  -0.021   0.003   0.285  -0.003  -0.003  -0.015
 -0.005  -0.011   0.001  -0.011   0.000   0.001  -0.014  -0.007  -0.014   0.000  -0.021   0.003  -0.003   0.285  -0.003   0.000
 -0.011  -0.005  -0.001  -0.011   0.001  -0.014   0.001   0.003  -0.014  -0.006  -0.021   0.003  -0.003  -0.003   0.285   0.000
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.13: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.080430 eV

  energy  without entropy=      -38.021767  energy(sigma->0) =      -38.060876


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.03   -939.02   -939.02    -17.24    -17.24    -17.24
  Hartree     41.82     41.82     41.82     -3.14     -3.14     -3.14
  E(xc)     -171.02   -171.02   -171.02      0.13      0.13      0.13
  Local      140.03    140.03    140.03     17.00     17.00     17.00
  n-local    -36.44    -36.44    -36.44     -0.44     -0.44     -0.44
  augment    156.14    156.14    156.14      0.00      0.00      0.00
  Kinetic    489.49    489.49    489.49      0.26      0.26      0.26
  -------------------------------------------------------------------------------------
  Total       11.61     11.61     11.61     -3.42     -3.42     -3.42
  in kB      327.52    327.53    327.53    -96.63    -96.64    -96.64
  external pressure =      327.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.634E+01 -.634E+01 -.635E+01   0.618E+01 0.618E+01 0.618E+01   0.566E+00 0.566E+00 0.566E+00   0.266E-05 -.113E-04 -.753E-05
   0.126E+02 -.205E+01 -.205E+01   -.150E+02 0.319E+01 0.319E+01   0.645E+00 -.589E+00 -.589E+00   0.844E-04 -.187E-04 -.403E-04
   -.205E+01 0.126E+02 -.205E+01   0.319E+01 -.150E+02 0.319E+01   -.589E+00 0.645E+00 -.589E+00   -.241E-04 0.712E-04 -.379E-04
   -.205E+01 -.205E+01 0.126E+02   0.319E+01 0.319E+01 -.150E+02   -.589E+00 -.589E+00 0.645E+00   -.309E-04 -.212E-04 0.824E-04
   -.192E+01 -.192E+01 -.192E+01   0.239E+01 0.239E+01 0.239E+01   -.269E+00 -.269E+00 -.269E+00   -.264E-04 -.456E-05 0.173E-04
 -----------------------------------------------------------------------------------------------
   0.231E+00 0.231E+00 0.231E+00   -.355E-14 0.355E-14 0.000E+00   -.235E+00 -.235E+00 -.235E+00   0.568E-05 0.155E-04 0.141E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.405198      0.405132      0.405342
      0.48047      2.43960      2.43961        -1.702927      0.549584      0.549474
      2.43960      0.48047      2.43961         0.549612     -1.703020      0.549477
      2.43961      2.43960      0.48048         0.549509      0.549531     -1.703102
      1.84432      1.84430      1.84431         0.198608      0.198772      0.198809
 -----------------------------------------------------------------------------------
    total drift:                               -0.004486     -0.004481     -0.004492


--------------------------------------------------------------------------------------------------------


 Dimer: Init Mode:
 Dimer: MODECAR found
 Dimer: -----------------
 Dimer: Itr    1 Rot    0

 Dimer: Central Point
 Dimer: F0      3.260549

 Dimer: Projection
 Dimer: N*F0  -0.2157520078305163     
 Dimer: F0sq    10.63118121974545     
 Dimer: Feffsq    4.6548928882899174E-002
 
  FORCES: max atom, RMS     0.214787    0.096487
  FORCE total and by dimension    0.215752    0.124008
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    5.55: CPU time    5.70


----------------------------------------- Iteration    2(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.29

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3807939E+02  (-0.8329938E-03)
 number of electron   36.9999940 magnetization 
 augmentation part    10.6005080 magnetization 

 Broyden mixing:
  rms(total) = 0.18986E-02    rms(broyden)= 0.18845E-02
  rms(prec ) = 0.41158E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.05700657
  -1/2 Hartree   DENC   =      -125.46048312
  -V(xc)+E(xc)   XCENC  =       -64.90878316
  PAW double counting   =      2183.62883819    -2033.02309082
  entropy T*S    EENTRO =        -0.05854452
  eigenvalues    EBANDS =       231.81644180
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07938682 eV

  energy without entropy =      -38.02084231  energy(sigma->0) =      -38.05987198


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.32

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.2095495E-04  (-0.2259050E-04)
 number of electron   36.9999940 magnetization 
 augmentation part    10.6005348 magnetization 

 Broyden mixing:
  rms(total) = 0.18613E-02    rms(broyden)= 0.18552E-02
  rms(prec ) = 0.53023E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5362
  0.5362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.05700657
  -1/2 Hartree   DENC   =      -125.46202483
  -V(xc)+E(xc)   XCENC  =       -64.90871767
  PAW double counting   =      2183.65223066    -2033.04679760
  entropy T*S    EENTRO =        -0.05871729
  eigenvalues    EBANDS =       231.81838415
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07940778 eV

  energy without entropy =      -38.02069049  energy(sigma->0) =      -38.05983535


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.35

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.2211232E-05  (-0.2140993E-05)
 number of electron   36.9999940 magnetization 
 augmentation part    10.6005353 magnetization 

 Broyden mixing:
  rms(total) = 0.11577E-02    rms(broyden)= 0.11506E-02
  rms(prec ) = 0.27615E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2116
  0.2732  2.1500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.05700657
  -1/2 Hartree   DENC   =      -125.46192620
  -V(xc)+E(xc)   XCENC  =       -64.90870621
  PAW double counting   =      2183.65570727    -2033.05025729
  entropy T*S    EENTRO =        -0.05857812
  eigenvalues    EBANDS =       231.81812018
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07940557 eV

  energy without entropy =      -38.02082744  energy(sigma->0) =      -38.05987953


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.34

 eigenvalue-minimisations  :   238
 total energy-change (2. order) : 0.9443691E-06  (-0.4748742E-06)
 number of electron   36.9999940 magnetization 
 augmentation part    10.6005048 magnetization 

 Broyden mixing:
  rms(total) = 0.24399E-03    rms(broyden)= 0.24038E-03
  rms(prec ) = 0.57551E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2542
  2.4820  1.0110  0.2697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.05700657
  -1/2 Hartree   DENC   =      -125.46336270
  -V(xc)+E(xc)   XCENC  =       -64.90865250
  PAW double counting   =      2183.67659259    -2033.07120599
  entropy T*S    EENTRO =        -0.05865036
  eigenvalues    EBANDS =       231.81963954
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07940462 eV

  energy without entropy =      -38.02075427  energy(sigma->0) =      -38.05985450


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.14: CPU time    0.14
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.20: CPU time    0.21

 eigenvalue-minimisations  :   106
 total energy-change (2. order) : 0.2361334E-07  (-0.2258473E-07)
 number of electron   36.9999940 magnetization 
 augmentation part    10.6005048 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.05700657
  -1/2 Hartree   DENC   =      -125.46322488
  -V(xc)+E(xc)   XCENC  =       -64.90864789
  PAW double counting   =      2183.67974503    -2033.07437624
  entropy T*S    EENTRO =        -0.05863594
  eigenvalues    EBANDS =       231.81950051
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07940460 eV

  energy without entropy =      -38.02076866  energy(sigma->0) =      -38.05985929


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1285       2 -48.2405       3 -48.2404       4 -48.2404       5 -30.7376



 E-fermi :  11.6637     XC(G=0): -14.0544     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.0533      2.00000
      2       2.7437      2.00000
      3       3.7675      2.00000
      4       3.7675      2.00000
      5       4.6768      2.00000
      6       5.2001      2.00000
      7       5.2001      2.00000
      8       6.2219      2.00000
      9       6.5702      2.00000
     10       6.8658      2.00000
     11       6.8658      2.00000
     12       7.2704      2.00000
     13       7.2705      2.00000
     14       8.6379      2.00000
     15       8.6379      2.00000
     16       8.8601      2.00000
     17       9.7449      2.00000
     18       9.7449      2.00000
     19      11.6864      0.80963
     20      11.6864      0.80955
     21      11.7555      0.30676
     22      12.4829      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5622      2.00000
      2       2.6124      2.00000
      3       3.5834      2.00000
      4       3.8607      2.00000
      5       4.3017      2.00000
      6       5.0686      2.00000
      7       5.1460      2.00000
      8       5.6523      2.00000
      9       6.5301      2.00000
     10       6.9375      2.00000
     11       6.9499      2.00000
     12       7.2869      2.00000
     13       7.3025      2.00000
     14       8.4806      2.00000
     15       8.5178      2.00000
     16       8.8081      2.00000
     17       9.6094      2.00000
     18       9.6591      2.00000
     19      11.7067      0.64563
     20      11.8203      0.02888
     21      11.8249      0.01687
     22      13.9763      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5622      2.00000
      2       2.6124      2.00000
      3       3.5834      2.00000
      4       3.8607      2.00000
      5       4.3017      2.00000
      6       5.0686      2.00000
      7       5.1460      2.00000
      8       5.6523      2.00000
      9       6.5301      2.00000
     10       6.9375      2.00000
     11       6.9499      2.00000
     12       7.2869      2.00000
     13       7.3025      2.00000
     14       8.4806      2.00000
     15       8.5178      2.00000
     16       8.8081      2.00000
     17       9.6094      2.00000
     18       9.6590      2.00000
     19      11.7067      0.64559
     20      11.8203      0.02888
     21      11.8249      0.01687
     22      13.9763      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5622      2.00000
      2       2.6124      2.00000
      3       3.5834      2.00000
      4       3.8607      2.00000
      5       4.3017      2.00000
      6       5.0686      2.00000
      7       5.1460      2.00000
      8       5.6523      2.00000
      9       6.5301      2.00000
     10       6.9375      2.00000
     11       6.9499      2.00000
     12       7.2869      2.00000
     13       7.3025      2.00000
     14       8.4806      2.00000
     15       8.5178      2.00000
     16       8.8081      2.00000
     17       9.6094      2.00000
     18       9.6590      2.00000
     19      11.7067      0.64558
     20      11.8203      0.02888
     21      11.8249      0.01687
     22      13.9763      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.216  -0.021   0.023  -0.021   0.000  -0.461   0.003  -0.003
 -0.021  -4.216  -0.012  -0.021   0.020   0.003  -0.461   0.002
  0.023  -0.012  -4.175  -0.012   0.000  -0.003   0.002  -0.466
 -0.021  -0.021  -0.012  -4.216  -0.020   0.003   0.003   0.002
  0.000   0.020   0.000  -0.020  -4.175   0.000  -0.003   0.000
 -0.461   0.003  -0.003   0.003   0.000   0.281   0.000   0.000
  0.003  -0.461   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.003   0.002  -0.466   0.002   0.000   0.000   0.000   0.282
  0.003   0.003   0.002  -0.461   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.466   0.000   0.000   0.000
  0.010   0.010   0.000   0.010   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.526  -0.021   0.022  -0.021   0.000   0.416   0.015  -0.025   0.015   0.000  -0.006   0.015  -0.011  -0.005  -0.011   0.001
 -0.021   1.526  -0.011  -0.021   0.019   0.015   0.416   0.013   0.015  -0.022  -0.006   0.015  -0.011  -0.011  -0.005   0.001
  0.022  -0.011   1.688  -0.011   0.000  -0.023   0.011   0.186   0.011   0.000   0.000   0.000  -0.001   0.001  -0.001   0.000
 -0.021  -0.021  -0.011   1.526  -0.019   0.015   0.015   0.013   0.416   0.022  -0.006   0.015  -0.005  -0.011  -0.011   0.001
  0.000   0.019   0.000  -0.019   1.688   0.000  -0.020   0.000   0.020   0.186   0.000   0.000  -0.001   0.000   0.001   0.000
  0.416   0.015  -0.023   0.015   0.000   0.415  -0.009   0.020  -0.009   0.000   0.015  -0.006  -0.014   0.001  -0.014   0.000
  0.015   0.416   0.011   0.015  -0.020  -0.009   0.415  -0.010  -0.009   0.017   0.015  -0.006  -0.014  -0.014   0.001   0.000
 -0.025   0.013   0.186   0.013   0.000   0.020  -0.010   0.416  -0.010   0.000   0.000   0.000   0.003  -0.007   0.003   0.000
  0.015   0.015   0.011   0.416   0.020  -0.009  -0.009  -0.010   0.415  -0.017   0.015  -0.006   0.001  -0.014  -0.014   0.000
  0.000  -0.022   0.000   0.022   0.186   0.000   0.017   0.000  -0.017   0.416   0.000   0.000   0.006   0.000  -0.006   0.000
 -0.006  -0.006   0.000  -0.006   0.000   0.015   0.015   0.000   0.015   0.000   1.258  -0.406  -0.021  -0.021  -0.021   0.001
  0.015   0.015   0.000   0.015   0.000  -0.006  -0.006   0.000  -0.006   0.000  -0.406   0.170   0.003   0.003   0.003   0.000
 -0.011  -0.011  -0.001  -0.005  -0.001  -0.014  -0.014   0.003   0.001   0.006  -0.021   0.003   0.285  -0.003  -0.003  -0.015
 -0.005  -0.011   0.001  -0.011   0.000   0.001  -0.014  -0.007  -0.014   0.000  -0.021   0.003  -0.003   0.285  -0.003   0.000
 -0.011  -0.005  -0.001  -0.011   0.001  -0.014   0.001   0.003  -0.014  -0.006  -0.021   0.003  -0.003  -0.003   0.285   0.000
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.13: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.1032769E-02[-0.987E-03,-0.108E-02]  d Energy =-0.1025857E-02-0.691E-05
 d Force =-0.1652690E-01[-0.162E-01,-0.169E-01]  d Ewald  =-0.1652692E-01 0.211E-07


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.079405 eV

  energy  without entropy=      -38.020769  energy(sigma->0) =      -38.059859


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.02   -939.02   -939.02    -17.25    -17.25    -17.25
  Hartree     41.82     41.82     41.82     -3.14     -3.14     -3.14
  E(xc)     -171.02   -171.02   -171.02      0.13      0.13      0.13
  Local      140.02    140.02    140.02     17.01     17.01     17.01
  n-local    -36.43    -36.43    -36.43     -0.44     -0.44     -0.44
  augment    156.14    156.14    156.14      0.00      0.00      0.00
  Kinetic    489.49    489.49    489.49      0.26      0.26      0.26
  -------------------------------------------------------------------------------------
  Total       11.61     11.61     11.61     -3.43     -3.43     -3.43
  in kB      327.68    327.68    327.68    -96.77    -96.78    -96.77
  external pressure =      327.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.636E+01 -.636E+01 -.636E+01   0.619E+01 0.619E+01 0.620E+01   0.573E+00 0.573E+00 0.573E+00   0.647E-03 0.647E-03 0.651E-03
   0.125E+02 -.205E+01 -.205E+01   -.149E+02 0.320E+01 0.319E+01   0.647E+00 -.591E+00 -.591E+00   0.327E-04 -.105E-02 -.105E-02
   -.205E+01 0.125E+02 -.205E+01   0.320E+01 -.149E+02 0.319E+01   -.591E+00 0.647E+00 -.591E+00   -.105E-02 0.332E-04 -.105E-02
   -.205E+01 -.205E+01 0.125E+02   0.319E+01 0.320E+01 -.149E+02   -.591E+00 -.591E+00 0.647E+00   -.105E-02 -.105E-02 0.371E-04
   -.185E+01 -.185E+01 -.185E+01   0.230E+01 0.230E+01 0.230E+01   -.260E+00 -.260E+00 -.260E+00   -.109E-03 -.114E-03 -.133E-03
 -----------------------------------------------------------------------------------------------
   0.219E+00 0.219E+00 0.220E+00   0.000E+00 0.178E-14 -.222E-14   -.222E+00 -.222E+00 -.222E+00   -.154E-02 -.154E-02 -.154E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.406929      0.406857      0.407066
      0.48047      2.43979      2.43980        -1.700662      0.552713      0.552599
      2.43979      0.48047      2.43980         0.552743     -1.700764      0.552612
      2.43980      2.43980      0.48048         0.552641      0.552669     -1.700847
      1.84145      1.84143      1.84143         0.188348      0.188525      0.188570
 -----------------------------------------------------------------------------------
    total drift:                               -0.004490     -0.004489     -0.004482


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    1 Rot    1

 Dimer: Projection
 Dimer: N*F0  -0.2157520078305163     
 Dimer: F0sq    10.63118121974545     
 Dimer: Feffsq     10.63118121974545     
 
 Dimer: CN      -3.679277
 Dimer: F0       3.260549
 Dimer: FN       1.425512

 Dimer: Trial Rotation
 Dimer: CG reset
 Dimer: Gam      0.000000
 Dimer: FN1      1.425512

  FORCES: max atom, RMS     1.881904    1.458162
  FORCE total and by dimension    3.260549    1.703078
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    1.88: CPU time    1.93


----------------------------------------- Iteration    3(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3807794E+02  (-0.4948143E-02)
 number of electron   36.9999944 magnetization 
 augmentation part    10.6003782 magnetization 

 Broyden mixing:
  rms(total) = 0.15586E-02    rms(broyden)= 0.14981E-02
  rms(prec ) = 0.28597E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.03532231
  -1/2 Hartree   DENC   =      -125.48086849
  -V(xc)+E(xc)   XCENC  =       -64.90833498
  PAW double counting   =      2183.67932560    -2033.07398583
  entropy T*S    EENTRO =        -0.05856794
  eigenvalues    EBANDS =       231.81656880
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07794378 eV

  energy without entropy =      -38.01937584  energy(sigma->0) =      -38.05842113


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.34

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6019000E-04  (-0.6129146E-04)
 number of electron   36.9999944 magnetization 
 augmentation part    10.6004385 magnetization 

 Broyden mixing:
  rms(total) = 0.17332E-02    rms(broyden)= 0.17283E-02
  rms(prec ) = 0.42722E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3613
  0.3613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.03532231
  -1/2 Hartree   DENC   =      -125.47960037
  -V(xc)+E(xc)   XCENC  =       -64.90829951
  PAW double counting   =      2183.70932858    -2033.10450936
  entropy T*S    EENTRO =        -0.05853691
  eigenvalues    EBANDS =       231.81569455
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07800397 eV

  energy without entropy =      -38.01946706  energy(sigma->0) =      -38.05849167


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.22: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.32

 eigenvalue-minimisations  :   218
 total energy-change (2. order) : 0.1339987E-05  (-0.9915477E-06)
 number of electron   36.9999944 magnetization 
 augmentation part    10.6004506 magnetization 

 Broyden mixing:
  rms(total) = 0.15344E-02    rms(broyden)= 0.15341E-02
  rms(prec ) = 0.36223E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319  0.6319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.03532231
  -1/2 Hartree   DENC   =      -125.47958063
  -V(xc)+E(xc)   XCENC  =       -64.90829824
  PAW double counting   =      2183.71222976    -2033.10750723
  entropy T*S    EENTRO =        -0.05855980
  eigenvalues    EBANDS =       231.81579446
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07800263 eV

  energy without entropy =      -38.01944283  energy(sigma->0) =      -38.05848270


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.34

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1621878E-05  (-0.9572974E-07)
 number of electron   36.9999944 magnetization 
 augmentation part    10.6004457 magnetization 

 Broyden mixing:
  rms(total) = 0.14418E-02    rms(broyden)= 0.14416E-02
  rms(prec ) = 0.35993E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1214
  2.0981  0.9932  0.2730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.03532231
  -1/2 Hartree   DENC   =      -125.47944662
  -V(xc)+E(xc)   XCENC  =       -64.90829502
  PAW double counting   =      2183.71545889    -2033.11083977
  entropy T*S    EENTRO =        -0.05853523
  eigenvalues    EBANDS =       231.81573767
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07800101 eV

  energy without entropy =      -38.01946578  energy(sigma->0) =      -38.05848927


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.19: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.29

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.6444725E-05  (-0.3010323E-05)
 number of electron   36.9999944 magnetization 
 augmentation part    10.6004425 magnetization 

 Broyden mixing:
  rms(total) = 0.30937E-03    rms(broyden)= 0.30701E-03
  rms(prec ) = 0.62374E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0791
  2.5371  0.7535  0.7535  0.2724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.03532231
  -1/2 Hartree   DENC   =      -125.47895407
  -V(xc)+E(xc)   XCENC  =       -64.90825909
  PAW double counting   =      2183.74605016    -2033.14247076
  entropy T*S    EENTRO =        -0.05856508
  eigenvalues    EBANDS =       231.81628522
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07799456 eV

  energy without entropy =      -38.01942948  energy(sigma->0) =      -38.05847287


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.22: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.29

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.6621960E-07  (-0.9349454E-07)
 number of electron   36.9999944 magnetization 
 augmentation part    10.6004425 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.03532231
  -1/2 Hartree   DENC   =      -125.47900566
  -V(xc)+E(xc)   XCENC  =       -64.90825734
  PAW double counting   =      2183.74665750    -2033.14307577
  entropy T*S    EENTRO =        -0.05856314
  eigenvalues    EBANDS =       231.81633085
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07799450 eV

  energy without entropy =      -38.01943136  energy(sigma->0) =      -38.05847345


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1287       2 -48.2405       3 -48.2405       4 -48.2405       5 -30.7361



 E-fermi :  11.6636     XC(G=0): -14.0544     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.0520      2.00000
      2       2.7439      2.00000
      3       3.7676      2.00000
      4       3.7676      2.00000
      5       4.6761      2.00000
      6       5.1999      2.00000
      7       5.1999      2.00000
      8       6.2224      2.00000
      9       6.5682      2.00000
     10       6.8634      2.00000
     11       6.8634      2.00000
     12       7.2729      2.00000
     13       7.2729      2.00000
     14       8.6362      2.00000
     15       8.6362      2.00000
     16       8.8600      2.00000
     17       9.7454      2.00000
     18       9.7454      2.00000
     19      11.6861      0.81121
     20      11.6861      0.81113
     21      11.7555      0.30636
     22      12.4832      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5605      2.00000
      2       2.6126      2.00000
      3       3.5831      2.00000
      4       3.8605      2.00000
      5       4.3013      2.00000
      6       5.0675      2.00000
      7       5.1458      2.00000
      8       5.6503      2.00000
      9       6.5299      2.00000
     10       6.9368      2.00000
     11       6.9482      2.00000
     12       7.2871      2.00000
     13       7.3052      2.00000
     14       8.4803      2.00000
     15       8.5173      2.00000
     16       8.8085      2.00000
     17       9.6097      2.00000
     18       9.6601      2.00000
     19      11.7066      0.64532
     20      11.8206      0.02778
     21      11.8246      0.01735
     22      13.9755      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5605      2.00000
      2       2.6126      2.00000
      3       3.5831      2.00000
      4       3.8605      2.00000
      5       4.3013      2.00000
      6       5.0675      2.00000
      7       5.1458      2.00000
      8       5.6503      2.00000
      9       6.5299      2.00000
     10       6.9367      2.00000
     11       6.9482      2.00000
     12       7.2871      2.00000
     13       7.3053      2.00000
     14       8.4803      2.00000
     15       8.5173      2.00000
     16       8.8085      2.00000
     17       9.6097      2.00000
     18       9.6601      2.00000
     19      11.7066      0.64532
     20      11.8206      0.02778
     21      11.8246      0.01734
     22      13.9755      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5605      2.00000
      2       2.6126      2.00000
      3       3.5831      2.00000
      4       3.8605      2.00000
      5       4.3013      2.00000
      6       5.0675      2.00000
      7       5.1458      2.00000
      8       5.6502      2.00000
      9       6.5299      2.00000
     10       6.9368      2.00000
     11       6.9482      2.00000
     12       7.2871      2.00000
     13       7.3053      2.00000
     14       8.4803      2.00000
     15       8.5173      2.00000
     16       8.8085      2.00000
     17       9.6097      2.00000
     18       9.6601      2.00000
     19      11.7066      0.64528
     20      11.8206      0.02778
     21      11.8246      0.01736
     22      13.9755      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.216  -0.021   0.024  -0.021   0.000  -0.461   0.003  -0.003
 -0.021  -4.216  -0.012  -0.021   0.020   0.003  -0.461   0.002
  0.024  -0.012  -4.175  -0.012   0.000  -0.003   0.002  -0.466
 -0.021  -0.021  -0.012  -4.216  -0.020   0.003   0.003   0.002
  0.000   0.020   0.000  -0.020  -4.175   0.000  -0.003   0.000
 -0.461   0.003  -0.003   0.003   0.000   0.281   0.000   0.000
  0.003  -0.461   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.003   0.002  -0.466   0.002   0.000   0.000   0.000   0.282
  0.003   0.003   0.002  -0.461   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.466   0.000   0.000   0.000
  0.010   0.010   0.000   0.010   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.526  -0.021   0.023  -0.021   0.000   0.416   0.015  -0.026   0.015   0.000  -0.006   0.015  -0.011  -0.005  -0.011   0.001
 -0.021   1.526  -0.011  -0.021   0.020   0.015   0.416   0.013   0.015  -0.022  -0.006   0.015  -0.011  -0.011  -0.005   0.001
  0.023  -0.011   1.688  -0.011   0.000  -0.023   0.012   0.186   0.012   0.000   0.000   0.000  -0.001   0.001  -0.001   0.000
 -0.021  -0.021  -0.011   1.526  -0.020   0.015   0.015   0.013   0.416   0.022  -0.006   0.015  -0.005  -0.011  -0.011   0.001
  0.000   0.020   0.000  -0.020   1.688   0.000  -0.020   0.000   0.020   0.186   0.000   0.000  -0.001   0.000   0.001   0.000
  0.416   0.015  -0.023   0.015   0.000   0.415  -0.009   0.020  -0.009   0.000   0.015  -0.006  -0.014   0.001  -0.014   0.000
  0.015   0.416   0.012   0.015  -0.020  -0.009   0.415  -0.010  -0.009   0.017   0.015  -0.006  -0.014  -0.014   0.001   0.000
 -0.026   0.013   0.186   0.013   0.000   0.020  -0.010   0.416  -0.010   0.000   0.000   0.000   0.003  -0.007   0.003   0.000
  0.015   0.015   0.012   0.416   0.020  -0.009  -0.009  -0.010   0.415  -0.017   0.015  -0.006   0.001  -0.014  -0.014   0.000
  0.000  -0.022   0.000   0.022   0.186   0.000   0.017   0.000  -0.017   0.416   0.000   0.000   0.006   0.000  -0.006   0.000
 -0.006  -0.006   0.000  -0.006   0.000   0.015   0.015   0.000   0.015   0.000   1.259  -0.406  -0.021  -0.021  -0.021   0.001
  0.015   0.015   0.000   0.015   0.000  -0.006  -0.006   0.000  -0.006   0.000  -0.406   0.170   0.003   0.003   0.003   0.000
 -0.011  -0.011  -0.001  -0.005  -0.001  -0.014  -0.014   0.003   0.001   0.006  -0.021   0.003   0.285  -0.003  -0.003  -0.015
 -0.005  -0.011   0.001  -0.011   0.000   0.001  -0.014  -0.007  -0.014   0.000  -0.021   0.003  -0.003   0.285  -0.003   0.000
 -0.011  -0.005  -0.001  -0.011   0.001  -0.014   0.001   0.003  -0.014  -0.006  -0.021   0.003  -0.003  -0.003   0.285   0.000
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.1398864E-02[-0.145E-02,-0.135E-02]  d Energy =-0.1410102E-02 0.112E-04
 d Force =-0.2168426E-01[-0.222E-01,-0.211E-01]  d Ewald  =-0.2168426E-01-0.716E-08


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.077994 eV

  energy  without entropy=      -38.019431  energy(sigma->0) =      -38.058473


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.01   -939.01   -939.01    -17.25    -17.25    -17.25
  Hartree     41.83     41.83     41.83     -3.15     -3.15     -3.15
  E(xc)     -171.02   -171.02   -171.02      0.13      0.13      0.13
  Local      140.01    140.01    140.01     17.02     17.02     17.02
  n-local    -36.42    -36.42    -36.42     -0.44     -0.44     -0.44
  augment    156.14    156.14    156.14      0.00      0.00      0.00
  Kinetic    489.49    489.49    489.49      0.26      0.26      0.26
  -------------------------------------------------------------------------------------
  Total       11.62     11.62     11.62     -3.43     -3.43     -3.43
  in kB      327.93    327.93    327.93    -96.69    -96.70    -96.69
  external pressure =      327.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.667E+01 -.667E+01 -.667E+01   0.651E+01 0.651E+01 0.651E+01   0.588E+00 0.588E+00 0.588E+00   -.118E-02 -.118E-02 -.120E-02
   0.124E+02 -.186E+01 -.185E+01   -.148E+02 0.299E+01 0.299E+01   0.642E+00 -.596E+00 -.596E+00   -.304E-02 -.145E-02 -.145E-02
   -.186E+01 0.124E+02 -.185E+01   0.299E+01 -.148E+02 0.299E+01   -.596E+00 0.642E+00 -.596E+00   -.146E-02 -.303E-02 -.145E-02
   -.186E+01 -.185E+01 0.124E+02   0.299E+01 0.299E+01 -.148E+02   -.596E+00 -.596E+00 0.642E+00   -.146E-02 -.144E-02 -.307E-02
   -.183E+01 -.183E+01 -.183E+01   0.228E+01 0.227E+01 0.227E+01   -.259E+00 -.259E+00 -.259E+00   0.312E-04 -.122E-04 0.986E-04
 -----------------------------------------------------------------------------------------------
   0.225E+00 0.225E+00 0.225E+00   -.178E-14 -.178E-14 0.266E-14   -.222E+00 -.222E+00 -.222E+00   -.711E-02 -.711E-02 -.708E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.435513      0.435451      0.435628
      0.48159      2.44093      2.44094        -1.703573      0.540541      0.540463
      2.44094      0.48158      2.44095         0.540547     -1.703399      0.540295
      2.44094      2.44094      0.48159         0.540407      0.540308     -1.703425
      1.84245      1.84243      1.84244         0.187107      0.187099      0.187040
 -----------------------------------------------------------------------------------
    total drift:                               -0.004631     -0.004625     -0.004630


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    1 Rot    1

 Dimer: Rotation
 Dimer: FN2     -5.453432
 Dimer: Th       7.324590

 Dimer: Projection
 Dimer: N*F0  -0.2740092959688061     
 Dimer: F0sq    10.63118121974545     
 Dimer: Feffsq     10.63118121974545     
 
  FORCES: max atom, RMS     1.879358    1.458162
  FORCE total and by dimension    3.260549    1.680982
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.01: CPU time    0.02
     LOOP+:  VPU time    2.17: CPU time    2.28


----------------------------------------- Iteration    4(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.19: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3807908E+02  (-0.3314708E-02)
 number of electron   36.9999941 magnetization 
 augmentation part    10.6003639 magnetization 

 Broyden mixing:
  rms(total) = 0.13204E-02    rms(broyden)= 0.12728E-02
  rms(prec ) = 0.25288E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.05245716
  -1/2 Hartree   DENC   =      -125.46442149
  -V(xc)+E(xc)   XCENC  =       -64.90849998
  PAW double counting   =      2183.74862152    -2033.14507458
  entropy T*S    EENTRO =        -0.05861449
  eigenvalues    EBANDS =       231.81812268
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07908213 eV

  energy without entropy =      -38.02046764  energy(sigma->0) =      -38.05954397


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.33

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3908932E-04  (-0.4055920E-04)
 number of electron   36.9999941 magnetization 
 augmentation part    10.6005246 magnetization 

 Broyden mixing:
  rms(total) = 0.14761E-02    rms(broyden)= 0.14723E-02
  rms(prec ) = 0.36092E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3278
  0.3278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.05245716
  -1/2 Hartree   DENC   =      -125.46390794
  -V(xc)+E(xc)   XCENC  =       -64.90853390
  PAW double counting   =      2183.72842610    -2033.12439327
  entropy T*S    EENTRO =        -0.05864281
  eigenvalues    EBANDS =       231.81714639
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07912122 eV

  energy without entropy =      -38.02047841  energy(sigma->0) =      -38.05957362


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.33

 eigenvalue-minimisations  :   226
 total energy-change (2. order) : 0.9617690E-06  (-0.6575109E-06)
 number of electron   36.9999941 magnetization 
 augmentation part    10.6005157 magnetization 

 Broyden mixing:
  rms(total) = 0.13205E-02    rms(broyden)= 0.13203E-02
  rms(prec ) = 0.31000E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423  0.6423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.05245716
  -1/2 Hartree   DENC   =      -125.46409701
  -V(xc)+E(xc)   XCENC  =       -64.90853356
  PAW double counting   =      2183.72625427    -2033.12215100
  entropy T*S    EENTRO =        -0.05862512
  eigenvalues    EBANDS =       231.81724796
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07912026 eV

  energy without entropy =      -38.02049514  energy(sigma->0) =      -38.05957855


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.33

 eigenvalue-minimisations  :   226
 total energy-change (2. order) : 0.1443464E-05  (-0.8494911E-07)
 number of electron   36.9999941 magnetization 
 augmentation part    10.6005141 magnetization 

 Broyden mixing:
  rms(total) = 0.12212E-02    rms(broyden)= 0.12210E-02
  rms(prec ) = 0.30602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1404
  2.1801  0.9683  0.2727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.05245716
  -1/2 Hartree   DENC   =      -125.46448209
  -V(xc)+E(xc)   XCENC  =       -64.90853503
  PAW double counting   =      2183.72299678    -2033.11879770
  entropy T*S    EENTRO =        -0.05864699
  eigenvalues    EBANDS =       231.81756200
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07911881 eV

  energy without entropy =      -38.02047182  energy(sigma->0) =      -38.05956982


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.19: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4789867E-05  (-0.2246316E-05)
 number of electron   36.9999941 magnetization 
 augmentation part    10.6004822 magnetization 

 Broyden mixing:
  rms(total) = 0.30845E-03    rms(broyden)= 0.30667E-03
  rms(prec ) = 0.66978E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0692
  2.5236  0.7406  0.7406  0.2722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.05245716
  -1/2 Hartree   DENC   =      -125.46668778
  -V(xc)+E(xc)   XCENC  =       -64.90855245
  PAW double counting   =      2183.69561915    -2033.09060803
  entropy T*S    EENTRO =        -0.05862094
  eigenvalues    EBANDS =       231.81895181
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07911402 eV

  energy without entropy =      -38.02049308  energy(sigma->0) =      -38.05957371


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.32

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.1261157E-06  (-0.9174561E-07)
 number of electron   36.9999941 magnetization 
 augmentation part    10.6004836 magnetization 

 Broyden mixing:
  rms(total) = 0.20357E-03    rms(broyden)= 0.20328E-03
  rms(prec ) = 0.43895E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9217
  2.5424  0.6502  0.6502  0.2677  0.4978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.05245716
  -1/2 Hartree   DENC   =      -125.46637679
  -V(xc)+E(xc)   XCENC  =       -64.90855426
  PAW double counting   =      2183.69606975    -2033.09110561
  entropy T*S    EENTRO =        -0.05862368
  eigenvalues    EBANDS =       231.81869248
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07911390 eV

  energy without entropy =      -38.02049022  energy(sigma->0) =      -38.05957267


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.15: CPU time    0.18
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.21: CPU time    0.24

 eigenvalue-minimisations  :   118
 total energy-change (2. order) : 0.1824947E-07  (-0.9475070E-08)
 number of electron   36.9999941 magnetization 
 augmentation part    10.6004836 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.05245716
  -1/2 Hartree   DENC   =      -125.46632377
  -V(xc)+E(xc)   XCENC  =       -64.90855484
  PAW double counting   =      2183.69583001    -2033.09086128
  entropy T*S    EENTRO =        -0.05862201
  eigenvalues    EBANDS =       231.81863381
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07911388 eV

  energy without entropy =      -38.02049187  energy(sigma->0) =      -38.05957321


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1287       2 -48.2404       3 -48.2404       4 -48.2405       5 -30.7374



 E-fermi :  11.6637     XC(G=0): -14.0544     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.0531      2.00000
      2       2.7437      2.00000
      3       3.7675      2.00000
      4       3.7676      2.00000
      5       4.6767      2.00000
      6       5.2000      2.00000
      7       5.2000      2.00000
      8       6.2219      2.00000
      9       6.5697      2.00000
     10       6.8653      2.00000
     11       6.8653      2.00000
     12       7.2709      2.00000
     13       7.2709      2.00000
     14       8.6376      2.00000
     15       8.6376      2.00000
     16       8.8601      2.00000
     17       9.7450      2.00000
     18       9.7450      2.00000
     19      11.6863      0.81026
     20      11.6863      0.81005
     21      11.7555      0.30647
     22      12.4830      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5619      2.00000
      2       2.6125      2.00000
      3       3.5834      2.00000
      4       3.8607      2.00000
      5       4.3017      2.00000
      6       5.0684      2.00000
      7       5.1459      2.00000
      8       5.6518      2.00000
      9       6.5300      2.00000
     10       6.9374      2.00000
     11       6.9495      2.00000
     12       7.2870      2.00000
     13       7.3030      2.00000
     14       8.4805      2.00000
     15       8.5177      2.00000
     16       8.8082      2.00000
     17       9.6094      2.00000
     18       9.6593      2.00000
     19      11.7067      0.64540
     20      11.8204      0.02870
     21      11.8248      0.01700
     22      13.9762      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5619      2.00000
      2       2.6125      2.00000
      3       3.5834      2.00000
      4       3.8607      2.00000
      5       4.3017      2.00000
      6       5.0684      2.00000
      7       5.1460      2.00000
      8       5.6518      2.00000
      9       6.5300      2.00000
     10       6.9374      2.00000
     11       6.9495      2.00000
     12       7.2870      2.00000
     13       7.3030      2.00000
     14       8.4805      2.00000
     15       8.5177      2.00000
     16       8.8082      2.00000
     17       9.6094      2.00000
     18       9.6592      2.00000
     19      11.7067      0.64545
     20      11.8204      0.02871
     21      11.8249      0.01698
     22      13.9762      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5619      2.00000
      2       2.6125      2.00000
      3       3.5834      2.00000
      4       3.8607      2.00000
      5       4.3017      2.00000
      6       5.0684      2.00000
      7       5.1459      2.00000
      8       5.6518      2.00000
      9       6.5300      2.00000
     10       6.9374      2.00000
     11       6.9495      2.00000
     12       7.2869      2.00000
     13       7.3030      2.00000
     14       8.4805      2.00000
     15       8.5177      2.00000
     16       8.8082      2.00000
     17       9.6094      2.00000
     18       9.6592      2.00000
     19      11.7067      0.64530
     20      11.8204      0.02869
     21      11.8248      0.01701
     22      13.9762      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.216  -0.021   0.023  -0.021   0.000  -0.461   0.003  -0.003
 -0.021  -4.216  -0.012  -0.021   0.020   0.003  -0.461   0.002
  0.023  -0.012  -4.175  -0.012   0.000  -0.003   0.002  -0.466
 -0.021  -0.021  -0.012  -4.216  -0.020   0.003   0.003   0.002
  0.000   0.020   0.000  -0.020  -4.175   0.000  -0.003   0.000
 -0.461   0.003  -0.003   0.003   0.000   0.281   0.000   0.000
  0.003  -0.461   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.003   0.002  -0.466   0.002   0.000   0.000   0.000   0.282
  0.003   0.003   0.002  -0.461   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.466   0.000   0.000   0.000
  0.010   0.010   0.000   0.010   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.526  -0.021   0.022  -0.021   0.000   0.416   0.015  -0.025   0.015   0.000  -0.006   0.015  -0.011  -0.005  -0.011   0.001
 -0.021   1.526  -0.011  -0.021   0.019   0.015   0.416   0.013   0.015  -0.022  -0.006   0.015  -0.011  -0.011  -0.005   0.001
  0.022  -0.011   1.688  -0.011   0.000  -0.023   0.011   0.186   0.011   0.000   0.000   0.000  -0.001   0.001  -0.001   0.000
 -0.021  -0.021  -0.011   1.526  -0.019   0.015   0.015   0.013   0.416   0.022  -0.006   0.015  -0.005  -0.011  -0.011   0.001
  0.000   0.019   0.000  -0.019   1.688   0.000  -0.020   0.000   0.020   0.186   0.000   0.000  -0.001   0.000   0.001   0.000
  0.416   0.015  -0.023   0.015   0.000   0.415  -0.009   0.020  -0.009   0.000   0.015  -0.006  -0.014   0.001  -0.014   0.000
  0.015   0.416   0.011   0.015  -0.020  -0.009   0.415  -0.010  -0.009   0.017   0.015  -0.006  -0.014  -0.014   0.001   0.000
 -0.025   0.013   0.186   0.013   0.000   0.020  -0.010   0.416  -0.010   0.000   0.000   0.000   0.003  -0.007   0.003   0.000
  0.015   0.015   0.011   0.416   0.020  -0.009  -0.009  -0.010   0.415  -0.017   0.015  -0.006   0.001  -0.014  -0.014   0.000
  0.000  -0.022   0.000   0.022   0.186   0.000   0.017   0.000  -0.017   0.416   0.000   0.000   0.006   0.000  -0.006   0.000
 -0.006  -0.006   0.000  -0.006   0.000   0.015   0.015   0.000   0.015   0.000   1.258  -0.406  -0.021  -0.021  -0.021   0.001
  0.015   0.015   0.000   0.015   0.000  -0.006  -0.006   0.000  -0.006   0.000  -0.406   0.170   0.003   0.003   0.003   0.000
 -0.011  -0.011  -0.001  -0.005  -0.001  -0.014  -0.014   0.003   0.001   0.006  -0.021   0.003   0.285  -0.003  -0.003  -0.015
 -0.005  -0.011   0.001  -0.011   0.000   0.001  -0.014  -0.007  -0.014   0.000  -0.021   0.003  -0.003   0.285  -0.003   0.000
 -0.011  -0.005  -0.001  -0.011   0.001  -0.014   0.001   0.003  -0.014  -0.006  -0.021   0.003  -0.003  -0.003   0.285   0.000
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.1109923E-02[ 0.108E-02, 0.114E-02]  d Energy = 0.1119381E-02-0.946E-05
 d Force = 0.1713485E-01[ 0.168E-01, 0.175E-01]  d Ewald  = 0.1713485E-01 0.195E-09


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.079114 eV

  energy  without entropy=      -38.020492  energy(sigma->0) =      -38.059573


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.02   -939.02   -939.02    -17.25    -17.25    -17.25
  Hartree     41.82     41.82     41.82     -3.14     -3.14     -3.14
  E(xc)     -171.02   -171.02   -171.02      0.13      0.13      0.13
  Local      140.02    140.02    140.02     17.01     17.01     17.01
  n-local    -36.43    -36.43    -36.43     -0.44     -0.44     -0.44
  augment    156.14    156.14    156.14      0.00      0.00      0.00
  Kinetic    489.49    489.49    489.49      0.26      0.26      0.26
  -------------------------------------------------------------------------------------
  Total       11.61     11.61     11.61     -3.43     -3.43     -3.43
  in kB      327.72    327.73    327.73    -96.76    -96.77    -96.76
  external pressure =      327.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.642E+01 -.642E+01 -.642E+01   0.625E+01 0.625E+01 0.625E+01   0.576E+00 0.575E+00 0.576E+00   0.957E-03 0.989E-03 0.947E-03
   0.125E+02 -.202E+01 -.202E+01   -.149E+02 0.316E+01 0.316E+01   0.646E+00 -.593E+00 -.593E+00   0.244E-02 0.119E-02 0.114E-02
   -.202E+01 0.125E+02 -.202E+01   0.316E+01 -.149E+02 0.316E+01   -.593E+00 0.646E+00 -.593E+00   0.115E-02 0.244E-02 0.112E-02
   -.202E+01 -.202E+01 0.125E+02   0.316E+01 0.316E+01 -.149E+02   -.593E+00 -.593E+00 0.646E+00   0.120E-02 0.121E-02 0.245E-02
   -.185E+01 -.185E+01 -.185E+01   0.229E+01 0.229E+01 0.229E+01   -.259E+00 -.259E+00 -.259E+00   -.466E-04 -.201E-03 0.828E-04
 -----------------------------------------------------------------------------------------------
   0.213E+00 0.213E+00 0.213E+00   -.178E-14 0.000E+00 -.178E-14   -.223E+00 -.223E+00 -.223E+00   0.569E-02 0.564E-02 0.574E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.412205      0.412129      0.412341
      0.48067      2.44000      2.44001        -1.701030      0.550650      0.550560
      2.44001      0.48067      2.44002         0.550695     -1.701096      0.550550
      2.44001      2.44001      0.48068         0.550567      0.550565     -1.701137
      1.84150      1.84148      1.84149         0.187562      0.187752      0.187686
 -----------------------------------------------------------------------------------
    total drift:                               -0.004096     -0.004090     -0.004092


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    1 Rot    2

 Dimer: Projection
 Dimer: N*F0  -0.2740092959688061     
 Dimer: F0sq    10.63118121974545     
 Dimer: Feffsq     10.63118121974545     
 
 Dimer: CN      -3.896648
 Dimer: F0       3.260549
 Dimer: FN       0.472004

 Dimer: Trial Rotation
 Dimer: Gam      0.108429
 Dimer: FN1      0.448617

  FORCES: max atom, RMS     1.879358    1.458162
  FORCE total and by dimension    3.260549    1.680982
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.41: CPU time    2.54


----------------------------------------- Iteration    5(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3806780E+02  (-0.5412406E-02)
 number of electron   36.9999938 magnetization 
 augmentation part    10.5999116 magnetization 

 Broyden mixing:
  rms(total) = 0.21195E-02    rms(broyden)= 0.20755E-02
  rms(prec ) = 0.45340E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2816.96030419
  -1/2 Hartree   DENC   =      -125.51199606
  -V(xc)+E(xc)   XCENC  =       -64.90685371
  PAW double counting   =      2183.69455057    -2033.08955820
  entropy T*S    EENTRO =        -0.05855583
  eigenvalues    EBANDS =       231.78167795
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.06779810 eV

  energy without entropy =      -38.00924227  energy(sigma->0) =      -38.04827949


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.34

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.8013866E-04  (-0.8926703E-04)
 number of electron   36.9999938 magnetization 
 augmentation part    10.6008543 magnetization 

 Broyden mixing:
  rms(total) = 0.17609E-02    rms(broyden)= 0.17571E-02
  rms(prec ) = 0.40788E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7049
  0.7049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2816.96030419
  -1/2 Hartree   DENC   =      -125.50841432
  -V(xc)+E(xc)   XCENC  =       -64.90659511
  PAW double counting   =      2183.76831393    -2033.16340407
  entropy T*S    EENTRO =        -0.05858604
  eigenvalues    EBANDS =       231.77787020
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.06787824 eV

  energy without entropy =      -38.00929220  energy(sigma->0) =      -38.04834956


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.21: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.29: CPU time    0.31

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.2592281E-05  (-0.2779846E-05)
 number of electron   36.9999938 magnetization 
 augmentation part    10.6008488 magnetization 

 Broyden mixing:
  rms(total) = 0.13291E-02    rms(broyden)= 0.13284E-02
  rms(prec ) = 0.29041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0527
  0.9303  1.1751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2816.96030419
  -1/2 Hartree   DENC   =      -125.50981502
  -V(xc)+E(xc)   XCENC  =       -64.90651457
  PAW double counting   =      2183.79307616    -2033.18815823
  entropy T*S    EENTRO =        -0.05857577
  eigenvalues    EBANDS =       231.77917461
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.06787565 eV

  energy without entropy =      -38.00929988  energy(sigma->0) =      -38.04835039


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.28: CPU time    0.30
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.36: CPU time    0.38

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.1646376E-05  (-0.1239213E-05)
 number of electron   36.9999938 magnetization 
 augmentation part    10.6008385 magnetization 

 Broyden mixing:
  rms(total) = 0.11669E-02    rms(broyden)= 0.11644E-02
  rms(prec ) = 0.32361E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2029
  2.4067  0.8944  0.3077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2816.96030419
  -1/2 Hartree   DENC   =      -125.51159432
  -V(xc)+E(xc)   XCENC  =       -64.90643535
  PAW double counting   =      2183.82156067    -2033.21662850
  entropy T*S    EENTRO =        -0.05860446
  eigenvalues    EBANDS =       231.78089079
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.06787400 eV

  energy without entropy =      -38.00926955  energy(sigma->0) =      -38.04833918


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.34

 eigenvalue-minimisations  :   242
 total energy-change (2. order) : 0.2001191E-05  (-0.1638474E-05)
 number of electron   36.9999938 magnetization 
 augmentation part    10.6007539 magnetization 

 Broyden mixing:
  rms(total) = 0.25962E-03    rms(broyden)= 0.25217E-03
  rms(prec ) = 0.72180E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0981
  2.5034  0.7987  0.7987  0.2914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2816.96030419
  -1/2 Hartree   DENC   =      -125.51508976
  -V(xc)+E(xc)   XCENC  =       -64.90625988
  PAW double counting   =      2183.88298449    -2033.27797159
  entropy T*S    EENTRO =        -0.05856748
  eigenvalues    EBANDS =       231.78409504
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.06787200 eV

  energy without entropy =      -38.00930452  energy(sigma->0) =      -38.04834951


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.22: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.31

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.1674809E-06  (-0.7841769E-07)
 number of electron   36.9999938 magnetization 
 augmentation part    10.6007602 magnetization 

 Broyden mixing:
  rms(total) = 0.21467E-03    rms(broyden)= 0.21392E-03
  rms(prec ) = 0.66362E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9515
  2.5057  0.7991  0.7991  0.2878  0.3657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2816.96030419
  -1/2 Hartree   DENC   =      -125.51468471
  -V(xc)+E(xc)   XCENC  =       -64.90625411
  PAW double counting   =      2183.88266221    -2033.27764658
  entropy T*S    EENTRO =        -0.05859016
  eigenvalues    EBANDS =       231.78370434
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.06787183 eV

  energy without entropy =      -38.00928167  energy(sigma->0) =      -38.04834178


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.16: CPU time    0.17
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.22: CPU time    0.23

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.9198065E-07  (-0.1663559E-07)
 number of electron   36.9999938 magnetization 
 augmentation part    10.6007602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2816.96030419
  -1/2 Hartree   DENC   =      -125.51444904
  -V(xc)+E(xc)   XCENC  =       -64.90625427
  PAW double counting   =      2183.88213538    -2033.27710570
  entropy T*S    EENTRO =        -0.05857846
  eigenvalues    EBANDS =       231.78344317
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.06787174 eV

  energy without entropy =      -38.00929328  energy(sigma->0) =      -38.04834559


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1288       2 -48.2409       3 -48.2409       4 -48.2408       5 -30.7697



 E-fermi :  11.6630     XC(G=0): -14.0542     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.0649      2.00000
      2       2.7425      2.00000
      3       3.7673      2.00000
      4       3.7673      2.00000
      5       4.6761      2.00000
      6       5.2004      2.00000
      7       5.2004      2.00000
      8       6.2237      2.00000
      9       6.5689      2.00000
     10       6.8686      2.00000
     11       6.8687      2.00000
     12       7.2653      2.00000
     13       7.2655      2.00000
     14       8.6379      2.00000
     15       8.6379      2.00000
     16       8.8590      2.00000
     17       9.7425      2.00000
     18       9.7426      2.00000
     19      11.6859      0.80777
     20      11.6860      0.80700
     21      11.7537      0.31345
     22      12.4909      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5750      2.00000
      2       2.6086      2.00000
      3       3.5825      2.00000
      4       3.8604      2.00000
      5       4.3007      2.00000
      6       5.0674      2.00000
      7       5.1456      2.00000
      8       5.6604      2.00000
      9       6.5287      2.00000
     10       6.9407      2.00000
     11       6.9536      2.00000
     12       7.2814      2.00000
     13       7.2987      2.00000
     14       8.4825      2.00000
     15       8.5178      2.00000
     16       8.8078      2.00000
     17       9.6079      2.00000
     18       9.6590      2.00000
     19      11.7058      0.64686
     20      11.8200      0.02803
     21      11.8246      0.01589
     22      13.9761      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5750      2.00000
      2       2.6086      2.00000
      3       3.5825      2.00000
      4       3.8604      2.00000
      5       4.3007      2.00000
      6       5.0674      2.00000
      7       5.1456      2.00000
      8       5.6605      2.00000
      9       6.5287      2.00000
     10       6.9407      2.00000
     11       6.9537      2.00000
     12       7.2815      2.00000
     13       7.2987      2.00000
     14       8.4825      2.00000
     15       8.5179      2.00000
     16       8.8078      2.00000
     17       9.6079      2.00000
     18       9.6590      2.00000
     19      11.7059      0.64682
     20      11.8199      0.02806
     21      11.8246      0.01589
     22      13.9760      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5748      2.00000
      2       2.6085      2.00000
      3       3.5826      2.00000
      4       3.8603      2.00000
      5       4.3006      2.00000
      6       5.0674      2.00000
      7       5.1456      2.00000
      8       5.6603      2.00000
      9       6.5286      2.00000
     10       6.9407      2.00000
     11       6.9537      2.00000
     12       7.2815      2.00000
     13       7.2987      2.00000
     14       8.4825      2.00000
     15       8.5179      2.00000
     16       8.8078      2.00000
     17       9.6079      2.00000
     18       9.6589      2.00000
     19      11.7059      0.64636
     20      11.8200      0.02802
     21      11.8247      0.01585
     22      13.9764      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.216  -0.021   0.023  -0.021   0.000  -0.461   0.003  -0.003
 -0.021  -4.216  -0.012  -0.021   0.020   0.003  -0.461   0.002
  0.023  -0.012  -4.175  -0.012   0.000  -0.003   0.002  -0.466
 -0.021  -0.021  -0.012  -4.216  -0.020   0.003   0.003   0.002
  0.000   0.020   0.000  -0.020  -4.175   0.000  -0.003   0.000
 -0.461   0.003  -0.003   0.003   0.000   0.281   0.000   0.000
  0.003  -0.461   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.003   0.002  -0.466   0.002   0.000   0.000   0.000   0.282
  0.003   0.003   0.002  -0.461   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.466   0.000   0.000   0.000
  0.010   0.010   0.000   0.010   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.526  -0.021   0.022  -0.021   0.000   0.416   0.015  -0.025   0.015   0.000  -0.006   0.015  -0.011  -0.005  -0.011   0.001
 -0.021   1.526  -0.011  -0.021   0.019   0.015   0.416   0.013   0.015  -0.022  -0.006   0.015  -0.011  -0.011  -0.005   0.001
  0.022  -0.011   1.688  -0.011   0.000  -0.023   0.011   0.186   0.011   0.000   0.000   0.000  -0.001   0.001  -0.001   0.000
 -0.021  -0.021  -0.011   1.526  -0.019   0.015   0.015   0.013   0.416   0.022  -0.006   0.015  -0.005  -0.011  -0.011   0.001
  0.000   0.019   0.000  -0.019   1.688   0.000  -0.020   0.000   0.020   0.186   0.000   0.000  -0.001   0.000   0.001   0.000
  0.416   0.015  -0.023   0.015   0.000   0.414  -0.010   0.019  -0.010   0.000   0.014  -0.006  -0.014   0.001  -0.014   0.000
  0.015   0.416   0.011   0.015  -0.020  -0.010   0.414  -0.010  -0.010   0.017   0.014  -0.006  -0.014  -0.014   0.001   0.000
 -0.025   0.013   0.186   0.013   0.000   0.019  -0.010   0.416  -0.010   0.000   0.000   0.000   0.003  -0.007   0.003   0.000
  0.015   0.015   0.011   0.416   0.020  -0.010  -0.010  -0.010   0.414  -0.017   0.014  -0.006   0.001  -0.014  -0.014   0.000
  0.000  -0.022   0.000   0.022   0.186   0.000   0.017   0.000  -0.017   0.416   0.000   0.000   0.006   0.000  -0.006   0.000
 -0.006  -0.006   0.000  -0.006   0.000   0.014   0.014   0.000   0.014   0.000   1.259  -0.406  -0.021  -0.021  -0.021   0.001
  0.015   0.015   0.000   0.015   0.000  -0.006  -0.006   0.000  -0.006   0.000  -0.406   0.170   0.003   0.003   0.003   0.000
 -0.011  -0.011  -0.001  -0.005  -0.001  -0.014  -0.014   0.003   0.001   0.006  -0.021   0.003   0.285  -0.003  -0.003  -0.015
 -0.005  -0.011   0.001  -0.011   0.000   0.001  -0.014  -0.007  -0.014   0.000  -0.021   0.003  -0.003   0.285  -0.003   0.000
 -0.011  -0.005  -0.001  -0.011   0.001  -0.014   0.001   0.003  -0.014  -0.006  -0.021   0.003  -0.003  -0.003   0.285   0.000
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.13: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.1123922E-01[-0.115E-01,-0.109E-01]  d Energy =-0.1124214E-01 0.292E-05
 d Force =-0.9215287E-01[-0.952E-01,-0.892E-01]  d Ewald  =-0.9215297E-01 0.993E-07


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.067872 eV

  energy  without entropy=      -38.009293  energy(sigma->0) =      -38.048346


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -938.99   -938.99   -938.98    -17.31    -17.32    -17.32
  Hartree     41.84     41.84     41.84     -3.16     -3.16     -3.16
  E(xc)     -171.02   -171.02   -171.02      0.13      0.13      0.13
  Local      139.99    139.99    139.98     17.06     17.07     17.08
  n-local    -36.45    -36.44    -36.44     -0.44     -0.44     -0.44
  augment    156.14    156.14    156.14      0.00      0.00      0.00
  Kinetic    489.52    489.52    489.52      0.26      0.26      0.26
  -------------------------------------------------------------------------------------
  Total       11.63     11.63     11.64     -3.45     -3.45     -3.45
  in kB      328.32    328.31    328.42    -97.24    -97.33    -97.33
  external pressure =      328.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.610E+01 -.608E+01 -.609E+01   0.593E+01 0.591E+01 0.592E+01   0.578E+00 0.578E+00 0.578E+00   -.631E-03 -.677E-03 -.599E-03
   0.132E+02 -.253E+01 -.253E+01   -.156E+02 0.369E+01 0.370E+01   0.614E+00 -.578E+00 -.578E+00   -.468E-02 0.193E-02 0.178E-02
   -.251E+01 0.133E+02 -.253E+01   0.368E+01 -.157E+02 0.370E+01   -.578E+00 0.613E+00 -.577E+00   0.184E-02 -.482E-02 0.179E-02
   -.252E+01 -.254E+01 0.133E+02   0.369E+01 0.371E+01 -.157E+02   -.577E+00 -.577E+00 0.612E+00   0.183E-02 0.190E-02 -.464E-02
   -.188E+01 -.189E+01 -.190E+01   0.234E+01 0.234E+01 0.236E+01   -.261E+00 -.261E+00 -.263E+00   0.118E-03 0.160E-03 -.191E-04
 -----------------------------------------------------------------------------------------------
   0.221E+00 0.221E+00 0.224E+00   0.000E+00 0.355E-14 0.888E-15   -.224E+00 -.225E+00 -.227E+00   -.153E-02 -.151E-02 -.170E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.408282      0.407669      0.408891
      0.48254      2.43951      2.43955        -1.787152      0.591968      0.592250
      2.43954      0.48257      2.43954         0.591290     -1.788623      0.592782
      2.43951      2.43947      0.48264         0.593230      0.594335     -1.791938
      1.84231      1.84232      1.84218         0.194350      0.194651      0.198015
 -----------------------------------------------------------------------------------
    total drift:                               -0.004554     -0.004586     -0.004589


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    1 Rot    2

 Dimer: Rotation
 Dimer: FN2    -26.463807
 Dimer: Th       0.485595

 Dimer: Projection
 Dimer: N*F0  -0.3010270278996507     
 Dimer: F0sq    10.63118121974545     
 Dimer: Feffsq     10.63118121974545     
 
 Dimer: FN < FNMax

  FORCES: max atom, RMS     1.877269    1.458162
  FORCE total and by dimension    3.260549    1.675891
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      0.000000


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.52: CPU time    2.62


----------------------------------------- Iteration    6(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3809536E+02  (-0.3122265E-01)
 number of electron   36.9999941 magnetization 
 augmentation part    10.6011836 magnetization 

 Broyden mixing:
  rms(total) = 0.48288E-02    rms(broyden)= 0.47192E-02
  rms(prec ) = 0.11207E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.19801948
  -1/2 Hartree   DENC   =      -125.40189028
  -V(xc)+E(xc)   XCENC  =       -64.91090450
  PAW double counting   =      2183.88363354    -2033.27856809
  entropy T*S    EENTRO =        -0.05888928
  eigenvalues    EBANDS =       231.88603432
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.09536240 eV

  energy without entropy =      -38.03647312  energy(sigma->0) =      -38.07573264


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.03
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.36

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.4754904E-03  (-0.5270743E-03)
 number of electron   36.9999941 magnetization 
 augmentation part    10.6000322 magnetization 

 Broyden mixing:
  rms(total) = 0.48746E-02    rms(broyden)= 0.48596E-02
  rms(prec ) = 0.13105E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4887
  0.4887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.19801948
  -1/2 Hartree   DENC   =      -125.40003165
  -V(xc)+E(xc)   XCENC  =       -64.91165778
  PAW double counting   =      2183.69939761    -2033.09351979
  entropy T*S    EENTRO =        -0.05854244
  eigenvalues    EBANDS =       231.88329428
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.09583789 eV

  energy without entropy =      -38.03729545  energy(sigma->0) =      -38.07632374


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.06
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.38

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1258023E-04  (-0.2616787E-04)
 number of electron   36.9999941 magnetization 
 augmentation part    10.5999672 magnetization 

 Broyden mixing:
  rms(total) = 0.37214E-02    rms(broyden)= 0.37106E-02
  rms(prec ) = 0.92001E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5623
  0.3572  0.7675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.19801948
  -1/2 Hartree   DENC   =      -125.40017052
  -V(xc)+E(xc)   XCENC  =       -64.91180639
  PAW double counting   =      2183.64773748    -2033.04196276
  entropy T*S    EENTRO =        -0.05883238
  eigenvalues    EBANDS =       231.88398738
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.09582531 eV

  energy without entropy =      -38.03699293  energy(sigma->0) =      -38.07621452


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1625533E-04  (-0.2644780E-05)
 number of electron   36.9999941 magnetization 
 augmentation part    10.5999878 magnetization 

 Broyden mixing:
  rms(total) = 0.27964E-02    rms(broyden)= 0.27935E-02
  rms(prec ) = 0.62023E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1977
  2.3945  0.9315  0.2670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.19801948
  -1/2 Hartree   DENC   =      -125.39876615
  -V(xc)+E(xc)   XCENC  =       -64.91191871
  PAW double counting   =      2183.60451092    -2032.99873034
  entropy T*S    EENTRO =        -0.05868150
  eigenvalues    EBANDS =       231.88255483
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.09580906 eV

  energy without entropy =      -38.03712755  energy(sigma->0) =      -38.07624856


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.21: CPU time    0.22
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.29: CPU time    0.30

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.1962888E-04  (-0.1221974E-04)
 number of electron   36.9999941 magnetization 
 augmentation part    10.6000234 magnetization 

 Broyden mixing:
  rms(total) = 0.77197E-03    rms(broyden)= 0.76894E-03
  rms(prec ) = 0.21989E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1157
  2.5171  0.8406  0.8406  0.2645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.19801948
  -1/2 Hartree   DENC   =      -125.39250705
  -V(xc)+E(xc)   XCENC  =       -64.91256523
  PAW double counting   =      2183.36050185    -2032.75536425
  entropy T*S    EENTRO =        -0.05872314
  eigenvalues    EBANDS =       231.87764652
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.09578943 eV

  energy without entropy =      -38.03706628  energy(sigma->0) =      -38.07621505


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.32

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.1868368E-05  (-0.8636382E-06)
 number of electron   36.9999941 magnetization 
 augmentation part    10.6000241 magnetization 

 Broyden mixing:
  rms(total) = 0.42963E-03    rms(broyden)= 0.42825E-03
  rms(prec ) = 0.12441E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9693
  2.5166  0.8291  0.8291  0.2650  0.4064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.19801948
  -1/2 Hartree   DENC   =      -125.39296072
  -V(xc)+E(xc)   XCENC  =       -64.91253031
  PAW double counting   =      2183.37730081    -2032.77216302
  entropy T*S    EENTRO =        -0.05870868
  eigenvalues    EBANDS =       231.87805248
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.09578756 eV

  energy without entropy =      -38.03707888  energy(sigma->0) =      -38.07621800


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   174
 total energy-change (2. order) : 0.3316508E-06  (-0.1250889E-06)
 number of electron   36.9999941 magnetization 
 augmentation part    10.6000233 magnetization 

 Broyden mixing:
  rms(total) = 0.26789E-03    rms(broyden)= 0.26699E-03
  rms(prec ) = 0.68225E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0804
  2.4652  1.2761  1.2761  0.9001  0.2644  0.3002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.19801948
  -1/2 Hartree   DENC   =      -125.39305975
  -V(xc)+E(xc)   XCENC  =       -64.91252719
  PAW double counting   =      2183.37827440    -2032.77316037
  entropy T*S    EENTRO =        -0.05871160
  eigenvalues    EBANDS =       231.87817540
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.09578723 eV

  energy without entropy =      -38.03707563  energy(sigma->0) =      -38.07621669


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   8)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.22: CPU time    0.22
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.30

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.2616213E-06  (-0.1337891E-06)
 number of electron   36.9999941 magnetization 
 augmentation part    10.6000083 magnetization 

 Broyden mixing:
  rms(total) = 0.41411E-04    rms(broyden)= 0.40906E-04
  rms(prec ) = 0.88370E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1071
  2.4046  1.7980  1.0636  1.0636  0.8554  0.2644  0.3003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.19801948
  -1/2 Hartree   DENC   =      -125.39325601
  -V(xc)+E(xc)   XCENC  =       -64.91253001
  PAW double counting   =      2183.37195860    -2032.76695072
  entropy T*S    EENTRO =        -0.05871174
  eigenvalues    EBANDS =       231.87848104
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.09578697 eV

  energy without entropy =      -38.03707523  energy(sigma->0) =      -38.07621639


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   9)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.13: CPU time    0.13
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.19: CPU time    0.19

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.3140116E-08  (-0.5792973E-08)
 number of electron   36.9999941 magnetization 
 augmentation part    10.6000083 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.19801948
  -1/2 Hartree   DENC   =      -125.39315167
  -V(xc)+E(xc)   XCENC  =       -64.91252685
  PAW double counting   =      2183.36892460    -2032.76394731
  entropy T*S    EENTRO =        -0.05871244
  eigenvalues    EBANDS =       231.87840482
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.09578697 eV

  energy without entropy =      -38.03707453  energy(sigma->0) =      -38.07621616


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1267       2 -48.2402       3 -48.2402       4 -48.2402       5 -30.6875



 E-fermi :  11.6649     XC(G=0): -14.0548     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.0353      2.00000
      2       2.7456      2.00000
      3       3.7680      2.00000
      4       3.7680      2.00000
      5       4.6750      2.00000
      6       5.1999      2.00000
      7       5.1999      2.00000
      8       6.2219      2.00000
      9       6.5758      2.00000
     10       6.8606      2.00000
     11       6.8606      2.00000
     12       7.2781      2.00000
     13       7.2781      2.00000
     14       8.6374      2.00000
     15       8.6374      2.00000
     16       8.8610      2.00000
     17       9.7485      2.00000
     18       9.7486      2.00000
     19      11.6873      0.81192
     20      11.6873      0.81180
     21      11.7581      0.29837
     22      12.4677      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5424      2.00000
      2       2.6181      2.00000
      3       3.5836      2.00000
      4       3.8613      2.00000
      5       4.3025      2.00000
      6       5.0703      2.00000
      7       5.1472      2.00000
      8       5.6445      2.00000
      9       6.5322      2.00000
     10       6.9314      2.00000
     11       6.9441      2.00000
     12       7.2950      2.00000
     13       7.3090      2.00000
     14       8.4768      2.00000
     15       8.5178      2.00000
     16       8.8077      2.00000
     17       9.6122      2.00000
     18       9.6596      2.00000
     19      11.7080      0.64459
     20      11.8212      0.02970
     21      11.8255      0.01839
     22      13.9760      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5424      2.00000
      2       2.6181      2.00000
      3       3.5836      2.00000
      4       3.8613      2.00000
      5       4.3025      2.00000
      6       5.0703      2.00000
      7       5.1472      2.00000
      8       5.6445      2.00000
      9       6.5322      2.00000
     10       6.9314      2.00000
     11       6.9441      2.00000
     12       7.2950      2.00000
     13       7.3090      2.00000
     14       8.4768      2.00000
     15       8.5178      2.00000
     16       8.8077      2.00000
     17       9.6122      2.00000
     18       9.6596      2.00000
     19      11.7080      0.64455
     20      11.8212      0.02970
     21      11.8255      0.01839
     22      13.9760      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5424      2.00000
      2       2.6181      2.00000
      3       3.5836      2.00000
      4       3.8613      2.00000
      5       4.3024      2.00000
      6       5.0703      2.00000
      7       5.1472      2.00000
      8       5.6445      2.00000
      9       6.5322      2.00000
     10       6.9314      2.00000
     11       6.9441      2.00000
     12       7.2950      2.00000
     13       7.3090      2.00000
     14       8.4768      2.00000
     15       8.5178      2.00000
     16       8.8077      2.00000
     17       9.6122      2.00000
     18       9.6596      2.00000
     19      11.7080      0.64451
     20      11.8212      0.02970
     21      11.8255      0.01840
     22      13.9760      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.215  -0.021   0.023  -0.021   0.000  -0.461   0.003  -0.003
 -0.021  -4.215  -0.012  -0.021   0.020   0.003  -0.461   0.002
  0.023  -0.012  -4.174  -0.012   0.000  -0.003   0.002  -0.466
 -0.021  -0.021  -0.012  -4.215  -0.020   0.003   0.003   0.002
  0.000   0.020   0.000  -0.020  -4.174   0.000  -0.003   0.000
 -0.461   0.003  -0.003   0.003   0.000   0.281   0.000   0.000
  0.003  -0.461   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.003   0.002  -0.466   0.002   0.000   0.000   0.000   0.282
  0.003   0.003   0.002  -0.461   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.466   0.000   0.000   0.000
  0.010   0.010   0.000   0.010   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.527  -0.021   0.023  -0.021   0.000   0.416   0.015  -0.026   0.015   0.000  -0.006   0.015  -0.011  -0.005  -0.011   0.001
 -0.021   1.527  -0.011  -0.021   0.020   0.015   0.416   0.013   0.015  -0.022  -0.006   0.015  -0.011  -0.011  -0.005   0.001
  0.023  -0.011   1.688  -0.011   0.000  -0.023   0.012   0.186   0.012   0.000   0.000   0.000  -0.001   0.001  -0.001   0.000
 -0.021  -0.021  -0.011   1.527  -0.020   0.015   0.015   0.013   0.416   0.022  -0.006   0.015  -0.005  -0.011  -0.011   0.001
  0.000   0.020   0.000  -0.020   1.688   0.000  -0.020   0.000   0.020   0.186   0.000   0.000  -0.001   0.000   0.001   0.000
  0.416   0.015  -0.023   0.015   0.000   0.415  -0.009   0.020  -0.009   0.000   0.015  -0.006  -0.014   0.001  -0.014   0.000
  0.015   0.416   0.012   0.015  -0.020  -0.009   0.415  -0.010  -0.009   0.017   0.015  -0.006  -0.014  -0.014   0.001   0.000
 -0.026   0.013   0.186   0.013   0.000   0.020  -0.010   0.416  -0.010   0.000   0.000   0.000   0.003  -0.007   0.003   0.000
  0.015   0.015   0.012   0.416   0.020  -0.009  -0.009  -0.010   0.415  -0.017   0.015  -0.006   0.001  -0.014  -0.014   0.000
  0.000  -0.022   0.000   0.022   0.186   0.000   0.017   0.000  -0.017   0.416   0.000   0.000   0.006   0.000  -0.006   0.000
 -0.006  -0.006   0.000  -0.006   0.000   0.015   0.015   0.000   0.015   0.000   1.258  -0.406  -0.021  -0.021  -0.021   0.001
  0.015   0.015   0.000   0.015   0.000  -0.006  -0.006   0.000  -0.006   0.000  -0.406   0.170   0.004   0.004   0.004   0.000
 -0.011  -0.011  -0.001  -0.005  -0.001  -0.014  -0.014   0.003   0.001   0.006  -0.021   0.004   0.285  -0.003  -0.003  -0.015
 -0.005  -0.011   0.001  -0.011   0.000   0.001  -0.014  -0.007  -0.014   0.000  -0.021   0.004  -0.003   0.285  -0.003   0.000
 -0.011  -0.005  -0.001  -0.011   0.001  -0.014   0.001   0.003  -0.014  -0.006  -0.021   0.004  -0.003  -0.003   0.285   0.000
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.001   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.17
    FORCOR:  VPU time    0.04: CPU time    0.05
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.2791669E-01[ 0.261E-01, 0.298E-01]  d Energy = 0.2791523E-01 0.146E-05
 d Force = 0.2377099E+00[ 0.220E+00, 0.255E+00]  d Ewald  = 0.2377153E+00-0.537E-05


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.095787 eV

  energy  without entropy=      -38.037075  energy(sigma->0) =      -38.076216


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.07   -939.07   -939.07    -17.15    -17.16    -17.15
  Hartree     41.80     41.80     41.80     -3.12     -3.12     -3.12
  E(xc)     -171.01   -171.01   -171.01      0.13      0.13      0.13
  Local      140.07    140.07    140.07     16.92     16.92     16.92
  n-local    -36.41    -36.41    -36.41     -0.44     -0.44     -0.44
  augment    156.14    156.14    156.14      0.00      0.00      0.00
  Kinetic    489.45    489.45    489.45      0.27      0.27      0.27
  -------------------------------------------------------------------------------------
  Total       11.58     11.58     11.58     -3.40     -3.40     -3.40
  in kB      326.67    326.68    326.68    -95.82    -95.83    -95.82
  external pressure =      326.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.689E+01 -.689E+01 -.689E+01   0.674E+01 0.674E+01 0.674E+01   0.564E+00 0.564E+00 0.565E+00   -.145E-03 -.150E-03 -.146E-03
   0.115E+02 -.126E+01 -.126E+01   -.138E+02 0.236E+01 0.236E+01   0.692E+00 -.611E+00 -.611E+00   -.869E-03 0.423E-03 0.407E-03
   -.126E+01 0.115E+02 -.126E+01   0.236E+01 -.138E+02 0.236E+01   -.611E+00 0.692E+00 -.611E+00   0.418E-03 -.885E-03 0.411E-03
   -.126E+01 -.126E+01 0.115E+02   0.236E+01 0.236E+01 -.138E+02   -.611E+00 -.611E+00 0.692E+00   0.415E-03 0.420E-03 -.866E-03
   -.187E+01 -.187E+01 -.187E+01   0.232E+01 0.232E+01 0.232E+01   -.268E+00 -.268E+00 -.268E+00   0.549E-05 0.218E-04 0.373E-04
 -----------------------------------------------------------------------------------------------
   0.230E+00 0.230E+00 0.230E+00   -.355E-14 0.355E-14 0.222E-14   -.234E+00 -.234E+00 -.234E+00   -.175E-03 -.170E-03 -.156E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.416805      0.416733      0.416946
      0.47790      2.44051      2.44052        -1.574862      0.484534      0.484426
      2.44052      0.47790      2.44053         0.484560     -1.574944      0.484428
      2.44052      2.44052      0.47791         0.484463      0.484485     -1.575026
      1.84411      1.84409      1.84409         0.189035      0.189192      0.189225
 -----------------------------------------------------------------------------------
    total drift:                               -0.004356     -0.004360     -0.004350


--------------------------------------------------------------------------------------------------------


 Dimer: Projection
 Dimer: N*F0  -0.2989519616300836     
 Dimer: F0sq    8.957019193732551     
 Dimer: Feffsq     8.957019193732551     
 
  FORCES: max atom, RMS     1.721613    1.338433
  FORCE total and by dimension    2.992828    1.548003
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature     53.642277
 OPT: CG step_size      0.055783


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    3.03: CPU time    3.21


----------------------------------------- Iteration    7(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.29

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3815864E+02  (-0.1347153E+01)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5809543 magnetization 

 Broyden mixing:
  rms(total) = 0.37497E-01    rms(broyden)= 0.36777E-01
  rms(prec ) = 0.83737E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.66471536
  -1/2 Hartree   DENC   =      -125.46119947
  -V(xc)+E(xc)   XCENC  =       -64.93087432
  PAW double counting   =      2183.36705331    -2032.76207998
  entropy T*S    EENTRO =        -0.05889316
  eigenvalues    EBANDS =       232.36883039
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.15863723 eV

  energy without entropy =      -38.09974407  energy(sigma->0) =      -38.13900617


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.33

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.2198111E-01  (-0.2464826E-01)
 number of electron   37.0000033 magnetization 
 augmentation part    10.5992003 magnetization 

 Broyden mixing:
  rms(total) = 0.37603E-01    rms(broyden)= 0.37493E-01
  rms(prec ) = 0.10711E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5042
  0.5042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.66471536
  -1/2 Hartree   DENC   =      -125.28759462
  -V(xc)+E(xc)   XCENC  =       -64.93527519
  PAW double counting   =      2183.55319375    -2032.94587959
  entropy T*S    EENTRO =        -0.05612176
  eigenvalues    EBANDS =       232.17253307
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.18061834 eV

  energy without entropy =      -38.12449658  energy(sigma->0) =      -38.16191108


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.36

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1030001E-02  (-0.1224100E-02)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5987557 magnetization 

 Broyden mixing:
  rms(total) = 0.25921E-01    rms(broyden)= 0.25810E-01
  rms(prec ) = 0.65147E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5743
  0.3154  0.8331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.66471536
  -1/2 Hartree   DENC   =      -125.33212013
  -V(xc)+E(xc)   XCENC  =       -64.93589453
  PAW double counting   =      2183.44426449    -2032.84259801
  entropy T*S    EENTRO =        -0.05883378
  eigenvalues    EBANDS =       232.22706762
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17958833 eV

  energy without entropy =      -38.12075455  energy(sigma->0) =      -38.15997707


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.35

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.8578851E-03  (-0.1309797E-03)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5978802 magnetization 

 Broyden mixing:
  rms(total) = 0.18309E-01    rms(broyden)= 0.18289E-01
  rms(prec ) = 0.39728E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1920
  0.2711  0.9151  2.3899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.66471536
  -1/2 Hartree   DENC   =      -125.36145695
  -V(xc)+E(xc)   XCENC  =       -64.93634850
  PAW double counting   =      2183.27578564    -2032.67915926
  entropy T*S    EENTRO =        -0.05785943
  eigenvalues    EBANDS =       232.26178204
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17873045 eV

  energy without entropy =      -38.12087102  energy(sigma->0) =      -38.15944397


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.32

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.7110393E-03  (-0.5083435E-03)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5933150 magnetization 

 Broyden mixing:
  rms(total) = 0.52256E-02    rms(broyden)= 0.52026E-02
  rms(prec ) = 0.15824E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1300
  2.4826  0.8840  0.8840  0.2694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.66471536
  -1/2 Hartree   DENC   =      -125.47649466
  -V(xc)+E(xc)   XCENC  =       -64.93829080
  PAW double counting   =      2182.37057097    -2031.80407408
  entropy T*S    EENTRO =        -0.05833722
  eigenvalues    EBANDS =       232.41008037
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17801941 eV

  energy without entropy =      -38.11968219  energy(sigma->0) =      -38.15857367


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.22: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.32

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.8410278E-04  (-0.3575419E-04)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5935278 magnetization 

 Broyden mixing:
  rms(total) = 0.20716E-02    rms(broyden)= 0.20643E-02
  rms(prec ) = 0.54725E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1970
  2.4455  1.1958  1.1958  0.2695  0.8786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.66471536
  -1/2 Hartree   DENC   =      -125.44027812
  -V(xc)+E(xc)   XCENC  =       -64.93852261
  PAW double counting   =      2182.38924109    -2031.82347452
  entropy T*S    EENTRO =        -0.05815509
  eigenvalues    EBANDS =       232.37472792
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17793531 eV

  energy without entropy =      -38.11978022  energy(sigma->0) =      -38.15855028


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.21: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.30

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.1723198E-04  (-0.5973798E-05)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5943199 magnetization 

 Broyden mixing:
  rms(total) = 0.65752E-03    rms(broyden)= 0.65720E-03
  rms(prec ) = 0.16844E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2043
  2.4223  0.2695  1.3594  1.3594  0.9175  0.8976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.66471536
  -1/2 Hartree   DENC   =      -125.41118524
  -V(xc)+E(xc)   XCENC  =       -64.93872953
  PAW double counting   =      2182.36986039    -2031.80558844
  entropy T*S    EENTRO =        -0.05816690
  eigenvalues    EBANDS =       232.34736563
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17791808 eV

  energy without entropy =      -38.11975117  energy(sigma->0) =      -38.15852911


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   8)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.28
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.36

 eigenvalue-minimisations  :   262
 total energy-change (2. order) : 0.3578150E-06  (-0.7415769E-06)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5945226 magnetization 

 Broyden mixing:
  rms(total) = 0.36329E-03    rms(broyden)= 0.36124E-03
  rms(prec ) = 0.10645E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1043
  2.4168  1.5183  0.2695  1.1245  1.1245  0.8781  0.3981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.66471536
  -1/2 Hartree   DENC   =      -125.40589462
  -V(xc)+E(xc)   XCENC  =       -64.93874734
  PAW double counting   =      2182.35223422    -2031.78850265
  entropy T*S    EENTRO =        -0.05815341
  eigenvalues    EBANDS =       232.34262007
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17791772 eV

  energy without entropy =      -38.11976431  energy(sigma->0) =      -38.15853325


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   9)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.21: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.29: CPU time    0.30

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.9712330E-07  (-0.1346660E-06)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5945517 magnetization 

 Broyden mixing:
  rms(total) = 0.18582E-03    rms(broyden)= 0.18435E-03
  rms(prec ) = 0.39785E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1939
  2.4719  1.7943  1.3600  1.3600  1.0739  0.9286  0.2695  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.66471536
  -1/2 Hartree   DENC   =      -125.40545754
  -V(xc)+E(xc)   XCENC  =       -64.93873847
  PAW double counting   =      2182.34503572    -2031.78142340
  entropy T*S    EENTRO =        -0.05815194
  eigenvalues    EBANDS =       232.34229200
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17791762 eV

  energy without entropy =      -38.11976568  energy(sigma->0) =      -38.15853364


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  10)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.14: CPU time    0.14
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.20: CPU time    0.20

 eigenvalue-minimisations  :   100
 total energy-change (2. order) : 0.6680625E-07  (-0.2328231E-07)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5945517 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.66471536
  -1/2 Hartree   DENC   =      -125.40837850
  -V(xc)+E(xc)   XCENC  =       -64.93868778
  PAW double counting   =      2182.32954322    -2031.76594743
  entropy T*S    EENTRO =        -0.05815386
  eigenvalues    EBANDS =       232.34518079
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17791755 eV

  energy without entropy =      -38.11976369  energy(sigma->0) =      -38.15853293


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1147       2 -48.2383       3 -48.2383       4 -48.2383       5 -30.1977



 E-fermi :  11.6725     XC(G=0): -14.0567     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8570      2.00000
      2       2.7574      2.00000
      3       3.7650      2.00000
      4       3.7650      2.00000
      5       4.6519      2.00000
      6       5.1878      2.00000
      7       5.1878      2.00000
      8       6.1942      2.00000
      9       6.6053      2.00000
     10       6.7984      2.00000
     11       6.7984      2.00000
     12       7.3729      2.00000
     13       7.3729      2.00000
     14       8.6298      2.00000
     15       8.6298      2.00000
     16       8.8823      2.00000
     17       9.8029      2.00000
     18       9.8029      2.00000
     19      11.6895      0.85682
     20      11.6895      0.85673
     21      11.7979      0.13653
     22      12.3375     -0.00003

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3443      2.00000
      2       2.6790      2.00000
      3       3.5835      2.00000
      4       3.8693      2.00000
      5       4.3120      2.00000
      6       5.0736      2.00000
      7       5.1496      2.00000
      8       5.5081      2.00000
      9       6.5477      2.00000
     10       6.8541      2.00000
     11       6.8715      2.00000
     12       7.3870      2.00000
     13       7.4021      2.00000
     14       8.4398      2.00000
     15       8.4860      2.00000
     16       8.8192      2.00000
     17       9.6638      2.00000
     18       9.6695      2.00000
     19      11.7166      0.63642
     20      11.8188      0.05938
     21      11.8321      0.02082
     22      13.9624      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3443      2.00000
      2       2.6791      2.00000
      3       3.5835      2.00000
      4       3.8693      2.00000
      5       4.3120      2.00000
      6       5.0736      2.00000
      7       5.1496      2.00000
      8       5.5081      2.00000
      9       6.5477      2.00000
     10       6.8541      2.00000
     11       6.8715      2.00000
     12       7.3870      2.00000
     13       7.4021      2.00000
     14       8.4398      2.00000
     15       8.4860      2.00000
     16       8.8192      2.00000
     17       9.6638      2.00000
     18       9.6695      2.00000
     19      11.7166      0.63650
     20      11.8188      0.05935
     21      11.8321      0.02084
     22      13.9624      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3443      2.00000
      2       2.6790      2.00000
      3       3.5835      2.00000
      4       3.8693      2.00000
      5       4.3120      2.00000
      6       5.0736      2.00000
      7       5.1496      2.00000
      8       5.5081      2.00000
      9       6.5477      2.00000
     10       6.8541      2.00000
     11       6.8715      2.00000
     12       7.3870      2.00000
     13       7.4021      2.00000
     14       8.4398      2.00000
     15       8.4860      2.00000
     16       8.8192      2.00000
     17       9.6638      2.00000
     18       9.6695      2.00000
     19      11.7166      0.63647
     20      11.8188      0.05935
     21      11.8321      0.02083
     22      13.9625      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.211  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.211  -0.013  -0.023   0.023   0.003  -0.462   0.002
  0.026  -0.013  -4.170  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.211  -0.023   0.003   0.003   0.002
  0.000   0.023   0.000  -0.023  -4.170   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001   0.000   0.000   0.000
  0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.001  -0.001   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.020   0.027  -0.020   0.000   0.416   0.013  -0.031   0.013   0.000  -0.005   0.016  -0.014  -0.006  -0.014   0.000
 -0.020   1.528  -0.014  -0.020   0.024   0.013   0.416   0.015   0.013  -0.027  -0.005   0.016  -0.014  -0.014  -0.006   0.000
  0.027  -0.014   1.687  -0.014   0.000  -0.028   0.014   0.189   0.014   0.000   0.000   0.000  -0.001   0.002  -0.001   0.000
 -0.020  -0.020  -0.014   1.528  -0.024   0.013   0.013   0.015   0.416   0.027  -0.005   0.016  -0.006  -0.014  -0.014   0.001
  0.000   0.024   0.000  -0.024   1.687   0.000  -0.024   0.000   0.024   0.189   0.000   0.000  -0.002   0.000   0.002   0.000
  0.416   0.013  -0.028   0.013   0.000   0.419  -0.003   0.024  -0.003   0.000   0.016  -0.008  -0.021   0.001  -0.021   0.000
  0.013   0.416   0.014   0.013  -0.024  -0.003   0.419  -0.012  -0.003   0.020   0.016  -0.008  -0.021  -0.021   0.001   0.000
 -0.031   0.015   0.189   0.015   0.000   0.024  -0.012   0.418  -0.012   0.000   0.000   0.000   0.005  -0.010   0.005   0.000
  0.013   0.013   0.014   0.416   0.024  -0.003  -0.003  -0.012   0.419  -0.020   0.016  -0.008   0.001  -0.021  -0.021   0.000
  0.000  -0.027   0.000   0.027   0.189   0.000   0.020   0.000  -0.020   0.418   0.000   0.000   0.009   0.000  -0.009   0.000
 -0.005  -0.005   0.000  -0.005   0.000   0.016   0.016   0.000   0.016   0.000   1.257  -0.407  -0.026  -0.026  -0.026   0.001
  0.016   0.016   0.000   0.016   0.000  -0.008  -0.008   0.000  -0.008   0.000  -0.407   0.171   0.006   0.006   0.006   0.000
 -0.014  -0.014  -0.001  -0.006  -0.002  -0.021  -0.021   0.005   0.001   0.009  -0.026   0.006   0.285  -0.003  -0.003  -0.015
 -0.006  -0.014   0.002  -0.014   0.000   0.001  -0.021  -0.010  -0.021   0.000  -0.026   0.006  -0.003   0.285  -0.003   0.000
 -0.014  -0.006  -0.001  -0.014   0.002  -0.021   0.001   0.005  -0.021  -0.009  -0.026   0.006  -0.003  -0.003   0.285   0.000
  0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.8269413E-01[ 0.155E-02, 0.164E+00]  d Energy = 0.8213059E-01 0.564E-03
 d Force = 0.4658315E+00[-0.381E+00, 0.131E+01]  d Ewald  = 0.4666959E+00-0.864E-03


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.177918 eV

  energy  without entropy=      -38.119764  energy(sigma->0) =      -38.158533


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.22   -939.22   -939.22    -16.69    -16.69    -16.69
  Hartree     41.80     41.80     41.80     -2.99     -2.99     -2.99
  E(xc)     -170.99   -170.99   -170.99      0.12      0.12      0.12
  Local      140.05    140.05    140.05     16.44     16.44     16.44
  n-local    -36.00    -36.00    -36.00     -0.53     -0.53     -0.53
  augment    156.09    156.09    156.09      0.08      0.08      0.08
  Kinetic    489.15    489.15    489.15      0.43      0.43      0.43
  -------------------------------------------------------------------------------------
  Total       11.49     11.49     11.49     -3.14     -3.14     -3.14
  in kB      324.20    324.21    324.21    -88.47    -88.48    -88.47
  external pressure =      324.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.129E+02 -.129E+02 -.129E+02   0.129E+02 0.129E+02 0.129E+02   0.549E+00 0.549E+00 0.549E+00   -.526E-03 -.494E-03 -.495E-03
   -.711E+00 0.757E+01 0.757E+01   -.661E+00 -.695E+01 -.695E+01   0.119E+01 -.851E+00 -.851E+00   -.114E-02 0.785E-03 0.784E-03
   0.757E+01 -.712E+00 0.757E+01   -.695E+01 -.661E+00 -.695E+01   -.851E+00 0.119E+01 -.852E+00   0.750E-03 -.105E-02 0.766E-03
   0.757E+01 0.757E+01 -.711E+00   -.695E+01 -.695E+01 -.661E+00   -.851E+00 -.851E+00 0.119E+01   0.751E-03 0.769E-03 -.106E-02
   -.128E+01 -.128E+01 -.128E+01   0.162E+01 0.162E+01 0.162E+01   -.257E+00 -.257E+00 -.257E+00   0.181E-03 0.467E-05 0.140E-04
 -----------------------------------------------------------------------------------------------
   0.219E+00 0.219E+00 0.220E+00   -.355E-14 -.533E-14 0.266E-14   -.223E+00 -.223E+00 -.223E+00   0.148E-04 0.107E-04 0.849E-05


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.547498      0.547392      0.547580
      0.44923      2.45075      2.45075        -0.184791     -0.223651     -0.223722
      2.45075      0.44922      2.45076        -0.223656     -0.184708     -0.223811
      2.45076      2.45075      0.44923        -0.223699     -0.223743     -0.184822
      1.84169      1.84168      1.84168         0.084647      0.084711      0.084775
 -----------------------------------------------------------------------------------
    total drift:                               -0.003768     -0.003728     -0.003735


--------------------------------------------------------------------------------------------------------


 Dimer: -----------------
 Dimer: Itr    2 Rot    0

 Dimer: Central Point
 Dimer: F0      0.651336

 Dimer: Projection
 Dimer: N*F0  -0.2766680318258547     
 Dimer: F0sq   0.4242380901367750     
 Dimer: Feffsq    0.4242380901367749     
 
  FORCES: max atom, RMS     0.393976    0.291286
  FORCE total and by dimension    0.651336    0.227599
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    3.44: CPU time    3.56


----------------------------------------- Iteration    8(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.29

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3817655E+02  (-0.1134842E-02)
 number of electron   37.0000036 magnetization 
 augmentation part    10.5944780 magnetization 

 Broyden mixing:
  rms(total) = 0.17776E-02    rms(broyden)= 0.17540E-02
  rms(prec ) = 0.38746E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.63403143
  -1/2 Hartree   DENC   =      -125.42620679
  -V(xc)+E(xc)   XCENC  =       -64.93806893
  PAW double counting   =      2182.32698087    -2031.76336029
  entropy T*S    EENTRO =        -0.05794923
  eigenvalues    EBANDS =       232.33284043
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17655401 eV

  energy without entropy =      -38.11860477  energy(sigma->0) =      -38.15723760


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.32

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.2569349E-04  (-0.2652896E-04)
 number of electron   37.0000036 magnetization 
 augmentation part    10.5944831 magnetization 

 Broyden mixing:
  rms(total) = 0.18038E-02    rms(broyden)= 0.17982E-02
  rms(prec ) = 0.51584E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5014
  0.5014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.63403143
  -1/2 Hartree   DENC   =      -125.42739453
  -V(xc)+E(xc)   XCENC  =       -64.93797574
  PAW double counting   =      2182.36303220    -2031.80004265
  entropy T*S    EENTRO =        -0.05812477
  eigenvalues    EBANDS =       232.33471584
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17657970 eV

  energy without entropy =      -38.11845493  energy(sigma->0) =      -38.15720478


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.2283348E-05  (-0.1736728E-05)
 number of electron   37.0000036 magnetization 
 augmentation part    10.5944794 magnetization 

 Broyden mixing:
  rms(total) = 0.10928E-02    rms(broyden)= 0.10869E-02
  rms(prec ) = 0.25839E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0547
  0.2782  1.8312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.63403143
  -1/2 Hartree   DENC   =      -125.42710263
  -V(xc)+E(xc)   XCENC  =       -64.93796099
  PAW double counting   =      2182.36954162    -2031.80663159
  entropy T*S    EENTRO =        -0.05800152
  eigenvalues    EBANDS =       232.33436775
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17657742 eV

  energy without entropy =      -38.11857590  energy(sigma->0) =      -38.15724358


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.33

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1268358E-05  (-0.5099800E-06)
 number of electron   37.0000036 magnetization 
 augmentation part    10.5944686 magnetization 

 Broyden mixing:
  rms(total) = 0.31219E-03    rms(broyden)= 0.31030E-03
  rms(prec ) = 0.70438E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2188
  2.4385  0.9462  0.2716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.63403143
  -1/2 Hartree   DENC   =      -125.42748331
  -V(xc)+E(xc)   XCENC  =       -64.93790177
  PAW double counting   =      2182.40050828    -2031.83807200
  entropy T*S    EENTRO =        -0.05806650
  eigenvalues    EBANDS =       232.33522921
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17657615 eV

  energy without entropy =      -38.11850965  energy(sigma->0) =      -38.15722065


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.21: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.27

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.4606891E-07  (-0.4041009E-07)
 number of electron   37.0000036 magnetization 
 augmentation part    10.5944686 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.63403143
  -1/2 Hartree   DENC   =      -125.42753588
  -V(xc)+E(xc)   XCENC  =       -64.93788175
  PAW double counting   =      2182.41118080    -2031.84890023
  entropy T*S    EENTRO =        -0.05805583
  eigenvalues    EBANDS =       232.33540675
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17657619 eV

  energy without entropy =      -38.11852037  energy(sigma->0) =      -38.15722425


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1160       2 -48.2380       3 -48.2380       4 -48.2380       5 -30.1994



 E-fermi :  11.6722     XC(G=0): -14.0566     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8570      2.00000
      2       2.7573      2.00000
      3       3.7648      2.00000
      4       3.7648      2.00000
      5       4.6536      2.00000
      6       5.1872      2.00000
      7       5.1872      2.00000
      8       6.1913      2.00000
      9       6.6009      2.00000
     10       6.7980      2.00000
     11       6.7980      2.00000
     12       7.3739      2.00000
     13       7.3740      2.00000
     14       8.6290      2.00000
     15       8.6290      2.00000
     16       8.8829      2.00000
     17       9.8034      2.00000
     18       9.8034      2.00000
     19      11.6889      0.85879
     20      11.6890      0.85872
     21      11.7981      0.13429
     22      12.3411     -0.00002

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3441      2.00000
      2       2.6792      2.00000
      3       3.5840      2.00000
      4       3.8691      2.00000
      5       4.3123      2.00000
      6       5.0727      2.00000
      7       5.1488      2.00000
      8       5.5032      2.00000
      9       6.5475      2.00000
     10       6.8544      2.00000
     11       6.8707      2.00000
     12       7.3877      2.00000
     13       7.4027      2.00000
     14       8.4400      2.00000
     15       8.4850      2.00000
     16       8.8204      2.00000
     17       9.6638      2.00000
     18       9.6699      2.00000
     19      11.7164      0.63614
     20      11.8183      0.05982
     21      11.8321      0.02013
     22      13.9617      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3441      2.00000
      2       2.6792      2.00000
      3       3.5840      2.00000
      4       3.8691      2.00000
      5       4.3123      2.00000
      6       5.0727      2.00000
      7       5.1488      2.00000
      8       5.5032      2.00000
      9       6.5475      2.00000
     10       6.8544      2.00000
     11       6.8707      2.00000
     12       7.3877      2.00000
     13       7.4027      2.00000
     14       8.4400      2.00000
     15       8.4850      2.00000
     16       8.8204      2.00000
     17       9.6638      2.00000
     18       9.6699      2.00000
     19      11.7164      0.63614
     20      11.8183      0.05981
     21      11.8321      0.02013
     22      13.9617      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3441      2.00000
      2       2.6792      2.00000
      3       3.5840      2.00000
      4       3.8691      2.00000
      5       4.3123      2.00000
      6       5.0727      2.00000
      7       5.1488      2.00000
      8       5.5032      2.00000
      9       6.5475      2.00000
     10       6.8544      2.00000
     11       6.8707      2.00000
     12       7.3877      2.00000
     13       7.4027      2.00000
     14       8.4400      2.00000
     15       8.4850      2.00000
     16       8.8204      2.00000
     17       9.6638      2.00000
     18       9.6699      2.00000
     19      11.7164      0.63611
     20      11.8183      0.05981
     21      11.8321      0.02013
     22      13.9617      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.211  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.211  -0.013  -0.023   0.023   0.003  -0.462   0.002
  0.026  -0.013  -4.170  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.211  -0.023   0.003   0.003   0.002
  0.000   0.023   0.000  -0.023  -4.170   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001   0.000   0.000   0.000
  0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.001  -0.001   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.020   0.028  -0.020   0.000   0.416   0.013  -0.031   0.013   0.000  -0.005   0.016  -0.014  -0.006  -0.014   0.000
 -0.020   1.528  -0.014  -0.020   0.024   0.013   0.416   0.015   0.013  -0.027  -0.005   0.016  -0.014  -0.014  -0.006   0.000
  0.028  -0.014   1.687  -0.014   0.000  -0.028   0.014   0.189   0.014   0.000   0.000   0.000  -0.001   0.002  -0.001   0.000
 -0.020  -0.020  -0.014   1.528  -0.024   0.013   0.013   0.015   0.416   0.027  -0.005   0.016  -0.006  -0.014  -0.014   0.001
  0.000   0.024   0.000  -0.024   1.687   0.000  -0.024   0.000   0.024   0.189   0.000   0.000  -0.002   0.000   0.002   0.000
  0.416   0.013  -0.028   0.013   0.000   0.419  -0.003   0.024  -0.003   0.000   0.017  -0.008  -0.021   0.001  -0.021   0.000
  0.013   0.416   0.014   0.013  -0.024  -0.003   0.419  -0.012  -0.003   0.021   0.017  -0.008  -0.021  -0.021   0.001   0.000
 -0.031   0.015   0.189   0.015   0.000   0.024  -0.012   0.419  -0.012   0.000   0.000   0.000   0.005  -0.010   0.005   0.000
  0.013   0.013   0.014   0.416   0.024  -0.003  -0.003  -0.012   0.419  -0.021   0.017  -0.008   0.001  -0.021  -0.021   0.000
  0.000  -0.027   0.000   0.027   0.189   0.000   0.021   0.000  -0.021   0.419   0.000   0.000   0.009   0.000  -0.009   0.000
 -0.005  -0.005   0.000  -0.005   0.000   0.017   0.017   0.000   0.017   0.000   1.257  -0.407  -0.026  -0.026  -0.026   0.001
  0.016   0.016   0.000   0.016   0.000  -0.008  -0.008   0.000  -0.008   0.000  -0.407   0.171   0.006   0.006   0.006   0.000
 -0.014  -0.014  -0.001  -0.006  -0.002  -0.021  -0.021   0.005   0.001   0.009  -0.026   0.006   0.285  -0.004  -0.004  -0.015
 -0.006  -0.014   0.002  -0.014   0.000   0.001  -0.021  -0.010  -0.021   0.000  -0.026   0.006  -0.004   0.285  -0.004   0.000
 -0.014  -0.006  -0.001  -0.014   0.002  -0.021   0.001   0.005  -0.021  -0.009  -0.026   0.006  -0.004  -0.004   0.285   0.000
  0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.17
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.1347282E-02[-0.131E-02,-0.138E-02]  d Energy =-0.1341360E-02-0.592E-05
 d Force =-0.3068521E-01[-0.304E-01,-0.310E-01]  d Ewald  =-0.3068393E-01-0.128E-05


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.176576 eV

  energy  without entropy=      -38.118520  energy(sigma->0) =      -38.157224


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.21   -939.21   -939.21    -16.70    -16.70    -16.70
  Hartree     41.81     41.81     41.81     -2.99     -2.99     -2.99
  E(xc)     -170.99   -170.99   -170.99      0.12      0.12      0.12
  Local      140.03    140.03    140.03     16.45     16.45     16.45
  n-local    -35.99    -35.99    -35.99     -0.53     -0.53     -0.53
  augment    156.08    156.08    156.08      0.07      0.07      0.07
  Kinetic    489.15    489.15    489.15      0.43      0.43      0.43
  -------------------------------------------------------------------------------------
  Total       11.50     11.50     11.50     -3.14     -3.14     -3.14
  in kB      324.48    324.48    324.49    -88.60    -88.60    -88.60
  external pressure =      324.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.130E+02 -.130E+02 -.130E+02   0.130E+02 0.130E+02 0.130E+02   0.558E+00 0.558E+00 0.558E+00   0.111E-02 0.111E-02 0.111E-02
   -.787E+00 0.761E+01 0.761E+01   -.588E+00 -.698E+01 -.698E+01   0.119E+01 -.854E+00 -.854E+00   -.199E-03 -.178E-02 -.179E-02
   0.761E+01 -.787E+00 0.761E+01   -.698E+01 -.587E+00 -.698E+01   -.854E+00 0.119E+01 -.854E+00   -.178E-02 -.204E-03 -.179E-02
   0.761E+01 0.761E+01 -.787E+00   -.698E+01 -.698E+01 -.588E+00   -.854E+00 -.854E+00 0.119E+01   -.178E-02 -.178E-02 -.205E-03
   -.122E+01 -.122E+01 -.122E+01   0.155E+01 0.155E+01 0.155E+01   -.249E+00 -.249E+00 -.249E+00   -.100E-03 -.978E-04 -.937E-04
 -----------------------------------------------------------------------------------------------
   0.209E+00 0.209E+00 0.209E+00   -.511E-14 -.289E-14 -.533E-14   -.210E+00 -.210E+00 -.210E+00   -.276E-02 -.276E-02 -.277E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.554419      0.554330      0.554523
      0.44946      2.45115      2.45116        -0.184770     -0.222967     -0.223028
      2.45116      0.44945      2.45116        -0.222989     -0.184662     -0.223135
      2.45116      2.45116      0.44946        -0.223018     -0.223058     -0.184802
      1.83887      1.83886      1.83886         0.076358      0.076357      0.076443
 -----------------------------------------------------------------------------------
    total drift:                               -0.003698     -0.003697     -0.003702


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    2 Rot    1

 Dimer: Projection
 Dimer: N*F0  -0.2766680318258547     
 Dimer: F0sq   0.4242380901367750     
 Dimer: Feffsq    0.4242380901367749     
 
 Dimer: CN      -2.884631
 Dimer: F0       0.651336
 Dimer: FN       0.326621

 Dimer: Trial Rotation
 Dimer: Gam      0.277075
 Dimer: FN1      0.296172

  FORCES: max atom, RMS     0.393976    0.291286
  FORCE total and by dimension    0.651336    0.227599
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    1.95: CPU time    1.99


----------------------------------------- Iteration    9(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.29

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3817883E+02  (-0.5881448E-02)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5942480 magnetization 

 Broyden mixing:
  rms(total) = 0.17744E-02    rms(broyden)= 0.17056E-02
  rms(prec ) = 0.33880E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.69666030
  -1/2 Hartree   DENC   =      -125.37202737
  -V(xc)+E(xc)   XCENC  =       -64.93846824
  PAW double counting   =      2182.41193123    -2031.84968572
  entropy T*S    EENTRO =        -0.05832363
  eigenvalues    EBANDS =       232.34116387
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17882879 eV

  energy without entropy =      -38.12050516  energy(sigma->0) =      -38.15938758


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.33

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.7451629E-04  (-0.7907879E-04)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5946686 magnetization 

 Broyden mixing:
  rms(total) = 0.18313E-02    rms(broyden)= 0.18259E-02
  rms(prec ) = 0.45281E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4433
  0.4433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.69666030
  -1/2 Hartree   DENC   =      -125.36841269
  -V(xc)+E(xc)   XCENC  =       -64.93854544
  PAW double counting   =      2182.35552085    -2031.79184193
  entropy T*S    EENTRO =        -0.05824994
  eigenvalues    EBANDS =       232.33604478
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17890330 eV

  energy without entropy =      -38.12065336  energy(sigma->0) =      -38.15948665


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.32

 eigenvalue-minimisations  :   218
 total energy-change (2. order) : 0.2080517E-05  (-0.2160109E-05)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5946859 magnetization 

 Broyden mixing:
  rms(total) = 0.15630E-02    rms(broyden)= 0.15624E-02
  rms(prec ) = 0.37028E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8107
  0.8107  0.8107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.69666030
  -1/2 Hartree   DENC   =      -125.36921303
  -V(xc)+E(xc)   XCENC  =       -64.93853599
  PAW double counting   =      2182.34617291    -2031.78223006
  entropy T*S    EENTRO =        -0.05827192
  eigenvalues    EBANDS =       232.33659579
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17890122 eV

  energy without entropy =      -38.12062930  energy(sigma->0) =      -38.15947725


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.3177772E-05  (-0.4041437E-06)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5946809 magnetization 

 Broyden mixing:
  rms(total) = 0.13952E-02    rms(broyden)= 0.13946E-02
  rms(prec ) = 0.36235E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1147
  2.0355  1.0098  0.2987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.69666030
  -1/2 Hartree   DENC   =      -125.37015037
  -V(xc)+E(xc)   XCENC  =       -64.93853581
  PAW double counting   =      2182.33173271    -2031.76735911
  entropy T*S    EENTRO =        -0.05823469
  eigenvalues    EBANDS =       232.33706816
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17889804 eV

  energy without entropy =      -38.12066335  energy(sigma->0) =      -38.15948648


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.31

 eigenvalue-minimisations  :   206
 total energy-change (2. order) : 0.6124139E-05  (-0.2928185E-05)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5946412 magnetization 

 Broyden mixing:
  rms(total) = 0.34170E-03    rms(broyden)= 0.33761E-03
  rms(prec ) = 0.79937E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0433
  2.3769  0.7558  0.7558  0.2847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.69666030
  -1/2 Hartree   DENC   =      -125.37460923
  -V(xc)+E(xc)   XCENC  =       -64.93854086
  PAW double counting   =      2182.26925555    -2031.70305493
  entropy T*S    EENTRO =        -0.05827332
  eigenvalues    EBANDS =       232.33974980
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17889192 eV

  energy without entropy =      -38.12061860  energy(sigma->0) =      -38.15946748


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.33

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.8190210E-07  (-0.1302341E-06)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5946357 magnetization 

 Broyden mixing:
  rms(total) = 0.27163E-03    rms(broyden)= 0.27076E-03
  rms(prec ) = 0.71030E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9038
  2.4203  0.7032  0.7032  0.2839  0.4085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.69666030
  -1/2 Hartree   DENC   =      -125.37404160
  -V(xc)+E(xc)   XCENC  =       -64.93853809
  PAW double counting   =      2182.26906557    -2031.70288979
  entropy T*S    EENTRO =        -0.05825540
  eigenvalues    EBANDS =       232.33918640
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17889184 eV

  energy without entropy =      -38.12063644  energy(sigma->0) =      -38.15947337


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.17: CPU time    0.17
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.23: CPU time    0.23

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.8062506E-07  (-0.2388025E-07)
 number of electron   37.0000032 magnetization 
 augmentation part    10.5946357 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.69666030
  -1/2 Hartree   DENC   =      -125.37390272
  -V(xc)+E(xc)   XCENC  =       -64.93853686
  PAW double counting   =      2182.26916184    -2031.70299940
  entropy T*S    EENTRO =        -0.05826502
  eigenvalues    EBANDS =       232.33906933
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17889176 eV

  energy without entropy =      -38.12062674  energy(sigma->0) =      -38.15947008


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1152       2 -48.2382       3 -48.2381       4 -48.2381       5 -30.2087



 E-fermi :  11.6723     XC(G=0): -14.0567     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8614      2.00000
      2       2.7570      2.00000
      3       3.7649      2.00000
      4       3.7650      2.00000
      5       4.6549      2.00000
      6       5.1881      2.00000
      7       5.1882      2.00000
      8       6.1919      2.00000
      9       6.6045      2.00000
     10       6.8016      2.00000
     11       6.8017      2.00000
     12       7.3693      2.00000
     13       7.3695      2.00000
     14       8.6318      2.00000
     15       8.6319      2.00000
     16       8.8822      2.00000
     17       9.8010      2.00000
     18       9.8011      2.00000
     19      11.6895      0.85499
     20      11.6896      0.85426
     21      11.7970      0.13917
     22      12.3418     -0.00002

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3494      2.00000
      2       2.6780      2.00000
      3       3.5846      2.00000
      4       3.8695      2.00000
      5       4.3126      2.00000
      6       5.0749      2.00000
      7       5.1497      2.00000
      8       5.5094      2.00000
      9       6.5472      2.00000
     10       6.8565      2.00000
     11       6.8740      2.00000
     12       7.3834      2.00000
     13       7.3997      2.00000
     14       8.4420      2.00000
     15       8.4870      2.00000
     16       8.8195      2.00000
     17       9.6622      2.00000
     18       9.6682      2.00000
     19      11.7163      0.63707
     20      11.8187      0.05871
     21      11.8315      0.02179
     22      13.9628      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3492      2.00000
      2       2.6779      2.00000
      3       3.5846      2.00000
      4       3.8695      2.00000
      5       4.3124      2.00000
      6       5.0749      2.00000
      7       5.1497      2.00000
      8       5.5092      2.00000
      9       6.5471      2.00000
     10       6.8565      2.00000
     11       6.8741      2.00000
     12       7.3834      2.00000
     13       7.3997      2.00000
     14       8.4420      2.00000
     15       8.4872      2.00000
     16       8.8195      2.00000
     17       9.6622      2.00000
     18       9.6682      2.00000
     19      11.7164      0.63656
     20      11.8188      0.05866
     21      11.8316      0.02176
     22      13.9632      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3492      2.00000
      2       2.6780      2.00000
      3       3.5847      2.00000
      4       3.8695      2.00000
      5       4.3123      2.00000
      6       5.0749      2.00000
      7       5.1497      2.00000
      8       5.5092      2.00000
      9       6.5471      2.00000
     10       6.8566      2.00000
     11       6.8740      2.00000
     12       7.3835      2.00000
     13       7.3996      2.00000
     14       8.4420      2.00000
     15       8.4871      2.00000
     16       8.8195      2.00000
     17       9.6622      2.00000
     18       9.6681      2.00000
     19      11.7164      0.63666
     20      11.8188      0.05865
     21      11.8316      0.02173
     22      13.9632      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.211  -0.022   0.026  -0.022   0.000  -0.462   0.003  -0.004
 -0.022  -4.211  -0.013  -0.022   0.023   0.003  -0.462   0.002
  0.026  -0.013  -4.170  -0.013   0.000  -0.004   0.002  -0.467
 -0.022  -0.022  -0.013  -4.211  -0.023   0.003   0.003   0.002
  0.000   0.023   0.000  -0.023  -4.170   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001   0.000   0.000   0.000
  0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.001  -0.001   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.027  -0.021   0.000   0.416   0.013  -0.030   0.013   0.000  -0.005   0.016  -0.014  -0.006  -0.014   0.000
 -0.021   1.528  -0.014  -0.021   0.024   0.013   0.416   0.015   0.013  -0.026  -0.005   0.016  -0.014  -0.014  -0.006   0.000
  0.027  -0.014   1.687  -0.014   0.000  -0.028   0.014   0.189   0.014   0.000   0.000   0.000  -0.001   0.003  -0.001   0.000
 -0.021  -0.021  -0.014   1.528  -0.024   0.013   0.013   0.015   0.416   0.026  -0.005   0.016  -0.006  -0.014  -0.014   0.001
  0.000   0.024   0.000  -0.024   1.687   0.000  -0.024   0.000   0.024   0.189   0.000   0.000  -0.002   0.000   0.002   0.000
  0.416   0.013  -0.028   0.013   0.000   0.419  -0.003   0.023  -0.003   0.000   0.016  -0.008  -0.020   0.001  -0.020   0.000
  0.013   0.416   0.014   0.013  -0.024  -0.003   0.419  -0.012  -0.003   0.020   0.016  -0.008  -0.020  -0.020   0.001   0.000
 -0.030   0.015   0.189   0.015   0.000   0.023  -0.012   0.418  -0.012   0.000   0.000   0.000   0.005  -0.010   0.005   0.000
  0.013   0.013   0.014   0.416   0.024  -0.003  -0.003  -0.012   0.419  -0.020   0.016  -0.008   0.001  -0.020  -0.020   0.000
  0.000  -0.026   0.000   0.026   0.189   0.000   0.020   0.000  -0.020   0.418   0.000   0.000   0.008   0.000  -0.008   0.000
 -0.005  -0.005   0.000  -0.005   0.000   0.016   0.016   0.000   0.016   0.000   1.257  -0.407  -0.025  -0.025  -0.025   0.001
  0.016   0.016   0.000   0.016   0.000  -0.008  -0.008   0.000  -0.008   0.000  -0.407   0.171   0.006   0.006   0.006   0.000
 -0.014  -0.014  -0.001  -0.006  -0.002  -0.020  -0.020   0.005   0.001   0.008  -0.025   0.006   0.285  -0.003  -0.003  -0.015
 -0.006  -0.014   0.003  -0.014   0.000   0.001  -0.020  -0.010  -0.020   0.000  -0.025   0.006  -0.003   0.285  -0.003   0.000
 -0.014  -0.006  -0.001  -0.014   0.002  -0.020   0.001   0.005  -0.020  -0.008  -0.025   0.006  -0.003  -0.003   0.285   0.000
  0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.17: CPU time    0.17
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.2308579E-02[ 0.223E-02, 0.239E-02]  d Energy = 0.2315563E-02-0.698E-05
 d Force = 0.6262913E-01[ 0.614E-01, 0.639E-01]  d Ewald  = 0.6262887E-01 0.260E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.178892 eV

  energy  without entropy=      -38.120627  energy(sigma->0) =      -38.159470


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.24   -939.23   -939.23    -16.71    -16.72    -16.71
  Hartree     41.79     41.79     41.79     -2.99     -2.99     -2.99
  E(xc)     -170.99   -170.99   -170.99      0.12      0.12      0.12
  Local      140.08    140.07    140.07     16.45     16.46     16.45
  n-local    -36.02    -36.02    -36.02     -0.53     -0.53     -0.53
  augment    156.09    156.09    156.09      0.08      0.08      0.08
  Kinetic    489.15    489.15    489.15      0.44      0.44      0.44
  -------------------------------------------------------------------------------------
  Total       11.48     11.48     11.48     -3.14     -3.15     -3.14
  in kB      323.91    323.99    323.99    -88.68    -88.76    -88.69
  external pressure =      323.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.126E+02 -.126E+02 -.126E+02   0.126E+02 0.125E+02 0.126E+02   0.540E+00 0.540E+00 0.540E+00   0.279E-03 0.448E-03 0.411E-03
   -.440E+00 0.724E+01 0.726E+01   -.953E+00 -.660E+01 -.661E+01   0.119E+01 -.844E+00 -.845E+00   0.165E-02 0.186E-02 0.183E-02
   0.724E+01 -.410E+00 0.724E+01   -.660E+01 -.986E+00 -.660E+01   -.844E+00 0.118E+01 -.844E+00   0.207E-02 0.199E-02 0.183E-02
   0.725E+01 0.723E+01 -.427E+00   -.660E+01 -.659E+01 -.968E+00   -.844E+00 -.844E+00 0.119E+01   0.204E-02 0.180E-02 0.204E-02
   -.127E+01 -.129E+01 -.128E+01   0.161E+01 0.162E+01 0.162E+01   -.252E+00 -.254E+00 -.254E+00   0.192E-03 -.158E-04 -.170E-04
 -----------------------------------------------------------------------------------------------
   0.205E+00 0.208E+00 0.208E+00   -.355E-14 0.000E+00 0.888E-15   -.215E+00 -.218E+00 -.218E+00   0.623E-02 0.608E-02 0.608E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.521581      0.521938      0.522458
      0.44878      2.44970      2.44974        -0.205186     -0.199288     -0.200521
      2.44967      0.44885      2.44969        -0.198461     -0.208910     -0.198212
      2.44969      2.44968      0.44882        -0.199169     -0.197920     -0.207573
      1.83932      1.83916      1.83915         0.081235      0.084179      0.083848
 -----------------------------------------------------------------------------------
    total drift:                               -0.003600     -0.003566     -0.003572


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    2 Rot    1

 Dimer: Rotation
 Dimer: FN2     -8.012412
 Dimer: Th       1.058463

 Dimer: Projection
 Dimer: N*F0  -0.2660660018094116     
 Dimer: F0sq   0.4242380901367750     
 Dimer: Feffsq    0.4242380901367749     
 
 Dimer: FN < FNMax

  FORCES: max atom, RMS     0.375247    0.291286
  FORCE total and by dimension    0.651336    0.216765
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      0.016799


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.53: CPU time    2.59


----------------------------------------- Iteration   10(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.29

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3818000E+02  (-0.1528015E-02)
 number of electron   37.0000033 magnetization 
 augmentation part    10.5947370 magnetization 

 Broyden mixing:
  rms(total) = 0.10362E-02    rms(broyden)= 0.10048E-02
  rms(prec ) = 0.22974E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.71389797
  -1/2 Hartree   DENC   =      -125.37037665
  -V(xc)+E(xc)   XCENC  =       -64.93913437
  PAW double counting   =      2182.26673955    -2031.70052612
  entropy T*S    EENTRO =        -0.05837949
  eigenvalues    EBANDS =       232.35233717
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.17999650 eV

  energy without entropy =      -38.12161701  energy(sigma->0) =      -38.16053667


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.32
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.41

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.2307210E-04  (-0.2393274E-04)
 number of electron   37.0000033 magnetization 
 augmentation part    10.5945476 magnetization 

 Broyden mixing:
  rms(total) = 0.13345E-02    rms(broyden)= 0.13304E-02
  rms(prec ) = 0.37760E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3307
  0.3307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.71389797
  -1/2 Hartree   DENC   =      -125.37078428
  -V(xc)+E(xc)   XCENC  =       -64.93923873
  PAW double counting   =      2182.24945387    -2031.68323479
  entropy T*S    EENTRO =        -0.05825635
  eigenvalues    EBANDS =       232.35269731
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.18001957 eV

  energy without entropy =      -38.12176322  energy(sigma->0) =      -38.16060079


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.1710861E-05  (-0.8774114E-06)
 number of electron   37.0000033 magnetization 
 augmentation part    10.5945586 magnetization 

 Broyden mixing:
  rms(total) = 0.84774E-03    rms(broyden)= 0.84547E-03
  rms(prec ) = 0.19686E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4654
  0.3556  0.5752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.71389797
  -1/2 Hartree   DENC   =      -125.37083653
  -V(xc)+E(xc)   XCENC  =       -64.93925676
  PAW double counting   =      2182.24636297    -2031.68019254
  entropy T*S    EENTRO =        -0.05832037
  eigenvalues    EBANDS =       232.35288196
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.18001786 eV

  energy without entropy =      -38.12169749  energy(sigma->0) =      -38.16057774


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.29

 eigenvalue-minimisations  :   186
 total energy-change (2. order) : 0.7488764E-06  (-0.4417669E-07)
 number of electron   37.0000033 magnetization 
 augmentation part    10.5945581 magnetization 

 Broyden mixing:
  rms(total) = 0.73422E-03    rms(broyden)= 0.73417E-03
  rms(prec ) = 0.16868E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1727
  2.2908  0.9655  0.2616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.71389797
  -1/2 Hartree   DENC   =      -125.37068095
  -V(xc)+E(xc)   XCENC  =       -64.93927212
  PAW double counting   =      2182.24306288    -2031.67691299
  entropy T*S    EENTRO =        -0.05830411
  eigenvalues    EBANDS =       232.35274678
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.18001711 eV

  energy without entropy =      -38.12171300  energy(sigma->0) =      -38.16058241


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.32

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.1714925E-05  (-0.8423150E-06)
 number of electron   37.0000033 magnetization 
 augmentation part    10.5945544 magnetization 

 Broyden mixing:
  rms(total) = 0.20637E-03    rms(broyden)= 0.20533E-03
  rms(prec ) = 0.58738E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0293
  2.3755  0.2600  0.7409  0.7409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.71389797
  -1/2 Hartree   DENC   =      -125.36981305
  -V(xc)+E(xc)   XCENC  =       -64.93938253
  PAW double counting   =      2182.21844525    -2031.65259558
  entropy T*S    EENTRO =        -0.05830371
  eigenvalues    EBANDS =       232.35229083
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.18001540 eV

  energy without entropy =      -38.12171168  energy(sigma->0) =      -38.16058083


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.18: CPU time    0.18
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.24: CPU time    0.24

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.4263605E-07  (-0.3931183E-07)
 number of electron   37.0000033 magnetization 
 augmentation part    10.5945544 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2817.71389797
  -1/2 Hartree   DENC   =      -125.36975730
  -V(xc)+E(xc)   XCENC  =       -64.93938233
  PAW double counting   =      2182.21846023    -2031.65261120
  entropy T*S    EENTRO =        -0.05829900
  eigenvalues    EBANDS =       232.35223085
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.18001535 eV

  energy without entropy =      -38.12171635  energy(sigma->0) =      -38.16058235


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1142       2 -48.2384       3 -48.2382       4 -48.2382       5 -30.1986



 E-fermi :  11.6725     XC(G=0): -14.0568     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8583      2.00000
      2       2.7571      2.00000
      3       3.7648      2.00000
      4       3.7648      2.00000
      5       4.6536      2.00000
      6       5.1881      2.00000
      7       5.1881      2.00000
      8       6.1920      2.00000
      9       6.6077      2.00000
     10       6.8011      2.00000
     11       6.8011      2.00000
     12       7.3702      2.00000
     13       7.3703      2.00000
     14       8.6327      2.00000
     15       8.6327      2.00000
     16       8.8825      2.00000
     17       9.8020      2.00000
     18       9.8020      2.00000
     19      11.6898      0.85407
     20      11.6898      0.85373
     21      11.7979      0.13624
     22      12.3376     -0.00003

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3459      2.00000
      2       2.6791      2.00000
      3       3.5844      2.00000
      4       3.8700      2.00000
      5       4.3125      2.00000
      6       5.0756      2.00000
      7       5.1501      2.00000
      8       5.5087      2.00000
      9       6.5473      2.00000
     10       6.8548      2.00000
     11       6.8733      2.00000
     12       7.3841      2.00000
     13       7.4017      2.00000
     14       8.4415      2.00000
     15       8.4865      2.00000
     16       8.8194      2.00000
     17       9.6635      2.00000
     18       9.6678      2.00000
     19      11.7165      0.63701
     20      11.8185      0.05994
     21      11.8318      0.02163
     22      13.9630      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3458      2.00000
      2       2.6791      2.00000
      3       3.5844      2.00000
      4       3.8700      2.00000
      5       4.3125      2.00000
      6       5.0756      2.00000
      7       5.1501      2.00000
      8       5.5087      2.00000
      9       6.5473      2.00000
     10       6.8547      2.00000
     11       6.8733      2.00000
     12       7.3841      2.00000
     13       7.4017      2.00000
     14       8.4415      2.00000
     15       8.4865      2.00000
     16       8.8194      2.00000
     17       9.6635      2.00000
     18       9.6678      2.00000
     19      11.7165      0.63718
     20      11.8186      0.05984
     21      11.8318      0.02170
     22      13.9630      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3458      2.00000
      2       2.6791      2.00000
      3       3.5844      2.00000
      4       3.8700      2.00000
      5       4.3125      2.00000
      6       5.0756      2.00000
      7       5.1501      2.00000
      8       5.5087      2.00000
      9       6.5473      2.00000
     10       6.8547      2.00000
     11       6.8733      2.00000
     12       7.3841      2.00000
     13       7.4017      2.00000
     14       8.4415      2.00000
     15       8.4865      2.00000
     16       8.8194      2.00000
     17       9.6635      2.00000
     18       9.6678      2.00000
     19      11.7165      0.63716
     20      11.8186      0.05983
     21      11.8318      0.02170
     22      13.9630      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.211  -0.022   0.026  -0.022   0.000  -0.462   0.003  -0.004
 -0.022  -4.211  -0.013  -0.022   0.023   0.003  -0.462   0.002
  0.026  -0.013  -4.170  -0.013   0.000  -0.004   0.002  -0.467
 -0.022  -0.022  -0.013  -4.211  -0.023   0.003   0.003   0.002
  0.000   0.023   0.000  -0.023  -4.170   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001   0.000   0.000   0.000
  0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.001  -0.001   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.027  -0.021   0.000   0.416   0.013  -0.030   0.013   0.000  -0.005   0.016  -0.014  -0.006  -0.014   0.000
 -0.021   1.528  -0.014  -0.021   0.024   0.013   0.416   0.015   0.013  -0.026  -0.005   0.016  -0.014  -0.014  -0.006   0.000
  0.027  -0.014   1.687  -0.014   0.000  -0.028   0.014   0.189   0.014   0.000   0.000   0.000  -0.001   0.003  -0.001   0.000
 -0.021  -0.021  -0.014   1.528  -0.024   0.013   0.013   0.015   0.416   0.026  -0.005   0.016  -0.006  -0.014  -0.014   0.001
  0.000   0.024   0.000  -0.024   1.687   0.000  -0.024   0.000   0.024   0.189   0.000   0.000  -0.002   0.000   0.002   0.000
  0.416   0.013  -0.028   0.013   0.000   0.419  -0.003   0.023  -0.003   0.000   0.016  -0.008  -0.020   0.001  -0.020   0.001
  0.013   0.416   0.014   0.013  -0.024  -0.003   0.419  -0.012  -0.003   0.020   0.016  -0.008  -0.020  -0.020   0.001   0.001
 -0.030   0.015   0.189   0.015   0.000   0.023  -0.012   0.418  -0.012   0.000   0.000   0.000   0.005  -0.010   0.005   0.000
  0.013   0.013   0.014   0.416   0.024  -0.003  -0.003  -0.012   0.419  -0.020   0.016  -0.008   0.001  -0.020  -0.020   0.000
  0.000  -0.026   0.000   0.026   0.189   0.000   0.020   0.000  -0.020   0.418   0.000   0.000   0.008   0.000  -0.008   0.000
 -0.005  -0.005   0.000  -0.005   0.000   0.016   0.016   0.000   0.016   0.000   1.257  -0.407  -0.025  -0.025  -0.025   0.001
  0.016   0.016   0.000   0.016   0.000  -0.008  -0.008   0.000  -0.008   0.000  -0.407   0.171   0.006   0.006   0.006   0.000
 -0.014  -0.014  -0.001  -0.006  -0.002  -0.020  -0.020   0.005   0.001   0.008  -0.025   0.006   0.285  -0.003  -0.003  -0.015
 -0.006  -0.014   0.003  -0.014   0.000   0.001  -0.020  -0.010  -0.020   0.000  -0.025   0.006  -0.003   0.285  -0.003   0.000
 -0.014  -0.006  -0.001  -0.014   0.002  -0.020   0.001   0.005  -0.020  -0.008  -0.025   0.006  -0.003  -0.003   0.285   0.000
  0.000   0.000   0.000   0.001   0.000   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.000   0.001   0.000   0.000   0.000   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.17
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.1124216E-02[ 0.109E-02, 0.116E-02]  d Energy = 0.1123597E-02 0.618E-06
 d Force = 0.1723885E-01[ 0.170E-01, 0.175E-01]  d Ewald  = 0.1723767E-01 0.118E-05


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.180015 eV

  energy  without entropy=      -38.121716  energy(sigma->0) =      -38.160582


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.24   -939.24   -939.24    -16.71    -16.71    -16.71
  Hartree     41.79     41.79     41.79     -2.99     -2.99     -2.99
  E(xc)     -170.99   -170.99   -170.99      0.12      0.12      0.12
  Local      140.08    140.08    140.08     16.45     16.45     16.45
  n-local    -36.01    -36.01    -36.01     -0.53     -0.53     -0.53
  augment    156.09    156.09    156.09      0.08      0.08      0.08
  Kinetic    489.14    489.14    489.14      0.44      0.44      0.44
  -------------------------------------------------------------------------------------
  Total       11.48     11.48     11.48     -3.14     -3.14     -3.14
  in kB      323.87    323.86    323.87    -88.54    -88.55    -88.55
  external pressure =      323.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.126E+02 -.126E+02 -.126E+02   0.126E+02 0.126E+02 0.126E+02   0.532E+00 0.532E+00 0.532E+00   -.286E-03 -.141E-03 -.201E-03
   -.632E+00 0.736E+01 0.737E+01   -.746E+00 -.673E+01 -.673E+01   0.120E+01 -.847E+00 -.847E+00   0.299E-02 0.421E-03 0.621E-03
   0.737E+01 -.632E+00 0.737E+01   -.673E+01 -.746E+00 -.673E+01   -.847E+00 0.120E+01 -.847E+00   0.210E-03 0.342E-02 0.433E-03
   0.737E+01 0.737E+01 -.632E+00   -.673E+01 -.673E+01 -.746E+00   -.847E+00 -.847E+00 0.120E+01   0.286E-03 0.365E-03 0.324E-02
   -.130E+01 -.130E+01 -.130E+01   0.164E+01 0.164E+01 0.164E+01   -.257E+00 -.257E+00 -.257E+00   0.512E-03 -.126E-03 -.120E-03
 -----------------------------------------------------------------------------------------------
   0.214E+00 0.214E+00 0.214E+00   -.533E-14 -.222E-14 -.266E-14   -.222E+00 -.223E+00 -.223E+00   0.371E-02 0.394E-02 0.397E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.514262      0.514142      0.514332
      0.44779      2.44942      2.44943        -0.177426     -0.210779     -0.210885
      2.44943      0.44778      2.44944        -0.210720     -0.177475     -0.210862
      2.44943      2.44943      0.44779        -0.210773     -0.210786     -0.177545
      1.84003      1.84002      1.84002         0.084658      0.084899      0.084959
 -----------------------------------------------------------------------------------
    total drift:                               -0.004490     -0.004478     -0.004489


--------------------------------------------------------------------------------------------------------


 Dimer: Projection
 Dimer: N*F0  -0.2596593218112620     
 Dimer: F0sq   0.3827146910196459     
 Dimer: Feffsq    0.3827146910196458     
 
  FORCES: max atom, RMS     0.362457    0.276664
  FORCE total and by dimension    0.618639    0.209319
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature      6.438026
 OPT: CG step_size      0.095826


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.18: CPU time    2.34


----------------------------------------- Iteration   11(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3815883E+02  (-0.2667900E+01)
 number of electron   36.9999992 magnetization 
 augmentation part    10.5522667 magnetization 

 Broyden mixing:
  rms(total) = 0.45899E-01    rms(broyden)= 0.44772E-01
  rms(prec ) = 0.87874E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.37810716
  -1/2 Hartree   DENC   =      -124.85754732
  -V(xc)+E(xc)   XCENC  =       -64.94732650
  PAW double counting   =      2182.21866020    -2031.65281398
  entropy T*S    EENTRO =        -0.06114724
  eigenvalues    EBANDS =       232.53621300
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.15882762 eV

  energy without entropy =      -38.09768037  energy(sigma->0) =      -38.13844520


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.33

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4214719E-01  (-0.4409387E-01)
 number of electron   36.9999991 magnetization 
 augmentation part    10.6065983 magnetization 

 Broyden mixing:
  rms(total) = 0.49425E-01    rms(broyden)= 0.49279E-01
  rms(prec ) = 0.12864E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4585
  0.4585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.37810716
  -1/2 Hartree   DENC   =      -124.42663802
  -V(xc)+E(xc)   XCENC  =       -64.95116533
  PAW double counting   =      2182.32821064    -2031.73378546
  entropy T*S    EENTRO =        -0.05847781
  eigenvalues    EBANDS =       232.03574697
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.20097480 eV

  energy without entropy =      -38.14249699  energy(sigma->0) =      -38.18148220


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.2380164E-02  (-0.9441470E-03)
 number of electron   36.9999992 magnetization 
 augmentation part    10.6053904 magnetization 

 Broyden mixing:
  rms(total) = 0.36164E-01    rms(broyden)= 0.36113E-01
  rms(prec ) = 0.84080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4773
  0.4773  0.4773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.37810716
  -1/2 Hartree   DENC   =      -124.52045667
  -V(xc)+E(xc)   XCENC  =       -64.95068735
  PAW double counting   =      2182.20158329    -2031.60636860
  entropy T*S    EENTRO =        -0.06089084
  eigenvalues    EBANDS =       232.13309132
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19859464 eV

  energy without entropy =      -38.13770380  energy(sigma->0) =      -38.17829769


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.35

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1197830E-02  (-0.1100356E-03)
 number of electron   36.9999991 magnetization 
 augmentation part    10.6038459 magnetization 

 Broyden mixing:
  rms(total) = 0.32283E-01    rms(broyden)= 0.32275E-01
  rms(prec ) = 0.76402E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1802
  0.2692  0.9228  2.3486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.37810716
  -1/2 Hartree   DENC   =      -124.58109904
  -V(xc)+E(xc)   XCENC  =       -64.95036922
  PAW double counting   =      2182.04571358    -2031.44874801
  entropy T*S    EENTRO =        -0.05978262
  eigenvalues    EBANDS =       232.19175429
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19739681 eV

  energy without entropy =      -38.13761419  energy(sigma->0) =      -38.17746927


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.32

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.3082176E-02  (-0.1607833E-02)
 number of electron   36.9999992 magnetization 
 augmentation part    10.5939077 magnetization 

 Broyden mixing:
  rms(total) = 0.65690E-02    rms(broyden)= 0.65044E-02
  rms(prec ) = 0.16074E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1131
  2.4102  0.8873  0.8873  0.2676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.37810716
  -1/2 Hartree   DENC   =      -124.95894492
  -V(xc)+E(xc)   XCENC  =       -64.94798779
  PAW double counting   =      2180.69953927    -2030.09700333
  entropy T*S    EENTRO =        -0.06049399
  eigenvalues    EBANDS =       232.56544191
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19431463 eV

  energy without entropy =      -38.13382065  energy(sigma->0) =      -38.17414997


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.22: CPU time    0.22
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.30

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.7210266E-04  (-0.5894704E-04)
 number of electron   36.9999992 magnetization 
 augmentation part    10.5943087 magnetization 

 Broyden mixing:
  rms(total) = 0.33636E-02    rms(broyden)= 0.33590E-02
  rms(prec ) = 0.72221E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2117
  2.5199  1.1980  1.1980  0.8747  0.2678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.37810716
  -1/2 Hartree   DENC   =      -124.89557960
  -V(xc)+E(xc)   XCENC  =       -64.94856185
  PAW double counting   =      2180.67196037    -2030.07135027
  entropy T*S    EENTRO =        -0.06039036
  eigenvalues    EBANDS =       232.50454496
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19424253 eV

  energy without entropy =      -38.13385217  energy(sigma->0) =      -38.17411241


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.33

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1975000E-04  (-0.3316621E-05)
 number of electron   36.9999992 magnetization 
 augmentation part    10.5951968 magnetization 

 Broyden mixing:
  rms(total) = 0.19117E-02    rms(broyden)= 0.19111E-02
  rms(prec ) = 0.46416E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2492
  2.3967  0.2678  1.5961  1.3952  0.8589  0.9803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.37810716
  -1/2 Hartree   DENC   =      -124.85949585
  -V(xc)+E(xc)   XCENC  =       -64.94878616
  PAW double counting   =      2180.66654455    -2030.06793038
  entropy T*S    EENTRO =        -0.06043774
  eigenvalues    EBANDS =       232.47074859
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19422278 eV

  energy without entropy =      -38.13378504  energy(sigma->0) =      -38.17407687


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   8)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.33

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1047353E-04  (-0.2557265E-05)
 number of electron   36.9999992 magnetization 
 augmentation part    10.5957104 magnetization 

 Broyden mixing:
  rms(total) = 0.72766E-03    rms(broyden)= 0.72535E-03
  rms(prec ) = 0.19812E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1666
  2.2337  2.2337  0.2678  1.0989  1.0989  0.8532  0.3800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.37810716
  -1/2 Hartree   DENC   =      -124.84099843
  -V(xc)+E(xc)   XCENC  =       -64.94892038
  PAW double counting   =      2180.68565602    -2030.08791239
  entropy T*S    EENTRO =        -0.06041375
  eigenvalues    EBANDS =       232.45324240
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19421231 eV

  energy without entropy =      -38.13379855  energy(sigma->0) =      -38.17407439


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   9)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.29: CPU time    0.29
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.37: CPU time    0.37

 eigenvalue-minimisations  :   276
 total energy-change (2. order) : 0.8583043E-06  (-0.9403261E-06)
 number of electron   36.9999992 magnetization 
 augmentation part    10.5959662 magnetization 

 Broyden mixing:
  rms(total) = 0.31825E-03    rms(broyden)= 0.31525E-03
  rms(prec ) = 0.72430E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1914
  2.5623  1.5499  1.5499  1.3294  0.9912  0.9912  0.2678  0.2898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.37810716
  -1/2 Hartree   DENC   =      -124.83307093
  -V(xc)+E(xc)   XCENC  =       -64.94898152
  PAW double counting   =      2180.69282171    -2030.09545555
  entropy T*S    EENTRO =        -0.06040781
  eigenvalues    EBANDS =       232.44574845
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19421145 eV

  energy without entropy =      -38.13380364  energy(sigma->0) =      -38.17407551


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  10)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.32

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.1688220E-06  (-0.1141827E-06)
 number of electron   36.9999992 magnetization 
 augmentation part    10.5958212 magnetization 

 Broyden mixing:
  rms(total) = 0.83344E-04    rms(broyden)= 0.82718E-04
  rms(prec ) = 0.21870E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1973
  2.5939  1.7305  1.7305  1.1621  1.1621  0.9204  0.9204  0.2678  0.2883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.37810716
  -1/2 Hartree   DENC   =      -124.83939570
  -V(xc)+E(xc)   XCENC  =       -64.94894958
  PAW double counting   =      2180.67817024    -2030.08053140
  entropy T*S    EENTRO =        -0.06041381
  eigenvalues    EBANDS =       232.45177476
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19421128 eV

  energy without entropy =      -38.13379747  energy(sigma->0) =      -38.17407334


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  11)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.14: CPU time    0.15
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.20: CPU time    0.21

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.6918398E-08  (-0.5590276E-08)
 number of electron   36.9999992 magnetization 
 augmentation part    10.5958212 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.37810716
  -1/2 Hartree   DENC   =      -124.83994121
  -V(xc)+E(xc)   XCENC  =       -64.94895033
  PAW double counting   =      2180.67522178    -2030.07754497
  entropy T*S    EENTRO =        -0.06041007
  eigenvalues    EBANDS =       232.45227932
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19421127 eV

  energy without entropy =      -38.13380121  energy(sigma->0) =      -38.17407458


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1040       2 -48.2394       3 -48.2394       4 -48.2394       5 -30.2240



 E-fermi :  11.6693     XC(G=0): -14.0579     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8877      2.00000
      2       2.7532      2.00000
      3       3.7607      2.00000
      4       3.7608      2.00000
      5       4.6818      2.00000
      6       5.1928      2.00000
      7       5.1928      2.00000
      8       6.1546      2.00000
      9       6.6580      2.00000
     10       6.8508      2.00000
     11       6.8508      2.00000
     12       7.3202      2.00000
     13       7.3203      2.00000
     14       8.6806      2.00000
     15       8.6806      2.00000
     16       8.8859      2.00000
     17       9.7827      2.00000
     18       9.7827      2.00000
     19      11.6939      0.79409
     20      11.6939      0.79390
     21      11.7968      0.12808
     22      12.3402     -0.00002

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3812      2.00000
      2       2.6796      2.00000
      3       3.6001      2.00000
      4       3.8833      2.00000
      5       4.3199      2.00000
      6       5.1063      2.00000
      7       5.1570      2.00000
      8       5.5216      2.00000
      9       6.5356      2.00000
     10       6.8635      2.00000
     11       6.9093      2.00000
     12       7.3307      2.00000
     13       7.3844      2.00000
     14       8.4790      2.00000
     15       8.4920      2.00000
     16       8.8293      2.00000
     17       9.6472      2.00000
     18       9.6602      2.00000
     19      11.7107      0.65796
     20      11.8086      0.08278
     21      11.8290      0.02068
     22      13.9690      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3811      2.00000
      2       2.6796      2.00000
      3       3.6001      2.00000
      4       3.8833      2.00000
      5       4.3198      2.00000
      6       5.1063      2.00000
      7       5.1570      2.00000
      8       5.5215      2.00000
      9       6.5356      2.00000
     10       6.8635      2.00000
     11       6.9094      2.00000
     12       7.3307      2.00000
     13       7.3845      2.00000
     14       8.4790      2.00000
     15       8.4921      2.00000
     16       8.8293      2.00000
     17       9.6472      2.00000
     18       9.6602      2.00000
     19      11.7107      0.65782
     20      11.8086      0.08277
     21      11.8290      0.02068
     22      13.9690      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3811      2.00000
      2       2.6796      2.00000
      3       3.6001      2.00000
      4       3.8833      2.00000
      5       4.3198      2.00000
      6       5.1063      2.00000
      7       5.1570      2.00000
      8       5.5215      2.00000
      9       6.5356      2.00000
     10       6.8635      2.00000
     11       6.9094      2.00000
     12       7.3307      2.00000
     13       7.3844      2.00000
     14       8.4790      2.00000
     15       8.4920      2.00000
     16       8.8293      2.00000
     17       9.6472      2.00000
     18       9.6602      2.00000
     19      11.7107      0.65783
     20      11.8086      0.08278
     21      11.8290      0.02066
     22      13.9691      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.207  -0.021   0.024  -0.021   0.000  -0.462   0.003  -0.003
 -0.021  -4.207  -0.012  -0.021   0.021   0.003  -0.462   0.002
  0.024  -0.012  -4.167  -0.012   0.000  -0.003   0.002  -0.467
 -0.021  -0.021  -0.012  -4.207  -0.021   0.003   0.003   0.002
  0.000   0.021   0.000  -0.021  -4.167   0.000  -0.003   0.000
 -0.462   0.003  -0.003   0.003   0.000   0.281   0.000   0.000
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.003   0.002  -0.467   0.002   0.000   0.000   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.002   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.002   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.020   0.024  -0.020   0.000   0.413   0.012  -0.026   0.012   0.000  -0.008   0.015  -0.007  -0.006  -0.007   0.002
 -0.020   1.528  -0.012  -0.020   0.021   0.012   0.413   0.013   0.012  -0.023  -0.008   0.015  -0.007  -0.007  -0.006   0.002
  0.024  -0.012   1.686  -0.012   0.000  -0.024   0.012   0.187   0.012   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.020  -0.020  -0.012   1.528  -0.021   0.012   0.012   0.013   0.413   0.023  -0.008   0.015  -0.006  -0.007  -0.007   0.001
  0.000   0.021   0.000  -0.021   1.686   0.000  -0.020   0.000   0.020   0.187   0.000   0.000  -0.006   0.000   0.006  -0.002
  0.413   0.012  -0.024   0.012   0.000   0.420  -0.002   0.020  -0.002   0.000   0.014  -0.009  -0.010   0.002  -0.010   0.001
  0.012   0.413   0.012   0.012  -0.020  -0.002   0.420  -0.010  -0.002   0.018   0.014  -0.009  -0.010  -0.010   0.002   0.001
 -0.026   0.013   0.187   0.013   0.000   0.020  -0.010   0.415  -0.010   0.000   0.000   0.000   0.002  -0.004   0.002   0.000
  0.012   0.012   0.012   0.413   0.020  -0.002  -0.002  -0.010   0.420  -0.018   0.014  -0.009   0.002  -0.010  -0.010   0.000
  0.000  -0.023   0.000   0.023   0.187   0.000   0.018   0.000  -0.018   0.415   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.008  -0.008   0.000  -0.008   0.000   0.014   0.014   0.000   0.014   0.000   1.250  -0.407  -0.016  -0.016  -0.016   0.001
  0.015   0.015   0.000   0.015   0.000  -0.009  -0.009   0.000  -0.009   0.000  -0.407   0.173   0.002   0.002   0.002   0.000
 -0.007  -0.007  -0.003  -0.006  -0.006  -0.010  -0.010   0.002   0.002   0.004  -0.016   0.002   0.284  -0.004  -0.004  -0.015
 -0.006  -0.007   0.006  -0.007   0.000   0.002  -0.010  -0.004  -0.010   0.000  -0.016   0.002  -0.004   0.284  -0.004   0.000
 -0.007  -0.006  -0.003  -0.007   0.006  -0.010   0.002   0.002  -0.010  -0.004  -0.016   0.002  -0.004  -0.004   0.284   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.1419707E-01[-0.103E-01, 0.387E-01]  d Energy = 0.1419592E-01 0.115E-05
 d Force = 0.6640787E+00[ 0.399E+00, 0.929E+00]  d Ewald  = 0.6642092E+00-0.130E-03


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.194211 eV

  energy  without entropy=      -38.133801  energy(sigma->0) =      -38.174075


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.46   -939.46   -939.46    -17.02    -17.02    -17.02
  Hartree     41.61     41.61     41.61     -2.95     -2.95     -2.95
  E(xc)     -170.96   -170.96   -170.96      0.12      0.12      0.12
  Local      140.48    140.48    140.48     16.48     16.48     16.48
  n-local    -36.18    -36.18    -36.18     -0.65     -0.65     -0.65
  augment    156.11    156.11    156.11      0.21      0.21      0.21
  Kinetic    489.11    489.11    489.11      0.69      0.69      0.69
  -------------------------------------------------------------------------------------
  Total       11.33     11.33     11.33     -3.13     -3.13     -3.13
  in kB      319.62    319.63    319.64    -88.37    -88.40    -88.38
  external pressure =      319.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.588E+01 -.588E+01 -.588E+01   0.555E+01 0.555E+01 0.555E+01   0.211E+00 0.211E+00 0.211E+00   0.833E-04 0.992E-04 0.963E-04
   0.962E+00 0.338E+01 0.339E+01   -.236E+01 -.260E+01 -.260E+01   0.136E+01 -.749E+00 -.750E+00   0.202E-03 0.260E-03 0.256E-03
   0.339E+01 0.976E+00 0.338E+01   -.260E+01 -.237E+01 -.260E+01   -.749E+00 0.136E+01 -.749E+00   0.226E-03 0.260E-03 0.225E-03
   0.339E+01 0.338E+01 0.970E+00   -.260E+01 -.259E+01 -.237E+01   -.749E+00 -.749E+00 0.136E+01   0.234E-03 0.240E-03 0.234E-03
   -.167E+01 -.168E+01 -.168E+01   0.201E+01 0.201E+01 0.201E+01   -.250E+00 -.251E+00 -.251E+00   0.402E-04 -.566E-04 -.205E-04
 -----------------------------------------------------------------------------------------------
   0.181E+00 0.182E+00 0.182E+00   0.222E-14 0.266E-14 -.444E-14   -.182E+00 -.183E+00 -.183E+00   0.785E-03 0.802E-03 0.792E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.116851     -0.116888     -0.116745
      0.42011      2.42410      2.42411        -0.039257      0.034771      0.034391
      2.42409      0.42014      2.42409         0.034859     -0.040719      0.035271
      2.42409      2.42408      0.42012         0.034777      0.035434     -0.040280
      1.80825      1.80821      1.80820         0.086471      0.087402      0.087363
 -----------------------------------------------------------------------------------
    total drift:                                0.000031      0.000043      0.000041


--------------------------------------------------------------------------------------------------------


 Dimer: -----------------
 Dimer: Itr    3 Rot    0

 Dimer: Central Point
 Dimer: F0      0.186778

 Dimer: Projection
 Dimer: N*F0  -0.1375871879067817     
 Dimer: F0sq   3.4886132582070122E-002
 Dimer: Feffsq    3.4886132582070117E-002
 
  FORCES: max atom, RMS     0.119097    0.083530
  FORCE total and by dimension    0.186778    0.069254
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    3.85: CPU time    3.93


----------------------------------------- Iteration   12(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819354E+02  (-0.1068854E-02)
 number of electron   36.9999994 magnetization 
 augmentation part    10.5958110 magnetization 

 Broyden mixing:
  rms(total) = 0.17701E-02    rms(broyden)= 0.17471E-02
  rms(prec ) = 0.39091E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35405668
  -1/2 Hartree   DENC   =      -124.85187140
  -V(xc)+E(xc)   XCENC  =       -64.94839479
  PAW double counting   =      2180.67479561    -2030.07712432
  entropy T*S    EENTRO =        -0.06026262
  eigenvalues    EBANDS =       232.44013453
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19353831 eV

  energy without entropy =      -38.13327569  energy(sigma->0) =      -38.17345077


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.32

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.2519545E-04  (-0.2608792E-04)
 number of electron   36.9999994 magnetization 
 augmentation part    10.5958350 magnetization 

 Broyden mixing:
  rms(total) = 0.18625E-02    rms(broyden)= 0.18563E-02
  rms(prec ) = 0.54380E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4756
  0.4756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35405668
  -1/2 Hartree   DENC   =      -124.85311887
  -V(xc)+E(xc)   XCENC  =       -64.94831045
  PAW double counting   =      2180.70347355    -2030.10627585
  entropy T*S    EENTRO =        -0.06044508
  eigenvalues    EBANDS =       232.44192849
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19356351 eV

  energy without entropy =      -38.13311843  energy(sigma->0) =      -38.17341515


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.2649962E-05  (-0.2105045E-05)
 number of electron   36.9999994 magnetization 
 augmentation part    10.5958293 magnetization 

 Broyden mixing:
  rms(total) = 0.10785E-02    rms(broyden)= 0.10720E-02
  rms(prec ) = 0.25209E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0710
  0.2755  1.8665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35405668
  -1/2 Hartree   DENC   =      -124.85288411
  -V(xc)+E(xc)   XCENC  =       -64.94829848
  PAW double counting   =      2180.70788595    -2030.11070905
  entropy T*S    EENTRO =        -0.06030629
  eigenvalues    EBANDS =       232.44156644
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19356086 eV

  energy without entropy =      -38.13325457  energy(sigma->0) =      -38.17345876


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.33

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1170258E-05  (-0.5233594E-06)
 number of electron   36.9999994 magnetization 
 augmentation part    10.5958159 magnetization 

 Broyden mixing:
  rms(total) = 0.29678E-03    rms(broyden)= 0.29491E-03
  rms(prec ) = 0.67119E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2226
  2.4470  0.9504  0.2704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35405668
  -1/2 Hartree   DENC   =      -124.85357224
  -V(xc)+E(xc)   XCENC  =       -64.94824597
  PAW double counting   =      2180.73154090    -2030.13462692
  entropy T*S    EENTRO =        -0.06037105
  eigenvalues    EBANDS =       232.44253091
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19355969 eV

  energy without entropy =      -38.13318864  energy(sigma->0) =      -38.17343601


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.21: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.2861184E-07  (-0.3592654E-07)
 number of electron   36.9999994 magnetization 
 augmentation part    10.5958159 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35405668
  -1/2 Hartree   DENC   =      -124.85360187
  -V(xc)+E(xc)   XCENC  =       -64.94823202
  PAW double counting   =      2180.73859032    -2030.14175063
  entropy T*S    EENTRO =        -0.06035868
  eigenvalues    EBANDS =       232.44260847
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19355972 eV

  energy without entropy =      -38.13320104  energy(sigma->0) =      -38.17344016


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1053       2 -48.2391       3 -48.2391       4 -48.2391       5 -30.2260



 E-fermi :  11.6691     XC(G=0): -14.0579     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8881      2.00000
      2       2.7529      2.00000
      3       3.7606      2.00000
      4       3.7606      2.00000
      5       4.6835      2.00000
      6       5.1923      2.00000
      7       5.1923      2.00000
      8       6.1519      2.00000
      9       6.6536      2.00000
     10       6.8506      2.00000
     11       6.8506      2.00000
     12       7.3211      2.00000
     13       7.3212      2.00000
     14       8.6800      2.00000
     15       8.6800      2.00000
     16       8.8865      2.00000
     17       9.7830      2.00000
     18       9.7831      2.00000
     19      11.6934      0.79579
     20      11.6934      0.79554
     21      11.7970      0.12604
     22      12.3444     -0.00002

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3816      2.00000
      2       2.6797      2.00000
      3       3.6007      2.00000
      4       3.8831      2.00000
      5       4.3204      2.00000
      6       5.1055      2.00000
      7       5.1564      2.00000
      8       5.5171      2.00000
      9       6.5354      2.00000
     10       6.8640      2.00000
     11       6.9088      2.00000
     12       7.3313      2.00000
     13       7.3849      2.00000
     14       8.4792      2.00000
     15       8.4911      2.00000
     16       8.8305      2.00000
     17       9.6472      2.00000
     18       9.6601      2.00000
     19      11.7105      0.65744
     20      11.8083      0.08304
     21      11.8288      0.02054
     22      13.9683      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3815      2.00000
      2       2.6796      2.00000
      3       3.6007      2.00000
      4       3.8831      2.00000
      5       4.3203      2.00000
      6       5.1055      2.00000
      7       5.1564      2.00000
      8       5.5171      2.00000
      9       6.5353      2.00000
     10       6.8640      2.00000
     11       6.9088      2.00000
     12       7.3312      2.00000
     13       7.3849      2.00000
     14       8.4792      2.00000
     15       8.4912      2.00000
     16       8.8305      2.00000
     17       9.6472      2.00000
     18       9.6601      2.00000
     19      11.7105      0.65724
     20      11.8083      0.08304
     21      11.8288      0.02053
     22      13.9684      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3815      2.00000
      2       2.6796      2.00000
      3       3.6007      2.00000
      4       3.8831      2.00000
      5       4.3203      2.00000
      6       5.1055      2.00000
      7       5.1564      2.00000
      8       5.5171      2.00000
      9       6.5353      2.00000
     10       6.8640      2.00000
     11       6.9088      2.00000
     12       7.3312      2.00000
     13       7.3849      2.00000
     14       8.4792      2.00000
     15       8.4911      2.00000
     16       8.8305      2.00000
     17       9.6472      2.00000
     18       9.6601      2.00000
     19      11.7105      0.65727
     20      11.8083      0.08304
     21      11.8288      0.02052
     22      13.9684      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.208  -0.022   0.024  -0.022   0.000  -0.462   0.003  -0.003
 -0.022  -4.208  -0.012  -0.022   0.021   0.003  -0.462   0.002
  0.024  -0.012  -4.167  -0.012   0.000  -0.003   0.002  -0.467
 -0.022  -0.022  -0.012  -4.208  -0.021   0.003   0.003   0.002
  0.000   0.021   0.000  -0.021  -4.167   0.000  -0.003   0.000
 -0.462   0.003  -0.003   0.003   0.000   0.281   0.000   0.000
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.003   0.002  -0.467   0.002   0.000   0.000   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.002   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.002   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.024  -0.021   0.000   0.413   0.012  -0.026   0.012   0.000  -0.008   0.015  -0.007  -0.006  -0.007   0.002
 -0.021   1.528  -0.012  -0.021   0.021   0.012   0.413   0.013   0.012  -0.023  -0.008   0.015  -0.007  -0.007  -0.006   0.002
  0.024  -0.012   1.687  -0.012   0.000  -0.024   0.012   0.187   0.012   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.021  -0.012   1.528  -0.021   0.012   0.012   0.013   0.413   0.023  -0.008   0.015  -0.006  -0.007  -0.007   0.001
  0.000   0.021   0.000  -0.021   1.687   0.000  -0.021   0.000   0.021   0.187   0.000   0.000  -0.006   0.000   0.006  -0.002
  0.413   0.012  -0.024   0.012   0.000   0.420  -0.001   0.021  -0.001   0.000   0.015  -0.009  -0.010   0.002  -0.010   0.001
  0.012   0.413   0.012   0.012  -0.021  -0.001   0.420  -0.010  -0.001   0.018   0.015  -0.009  -0.010  -0.010   0.002   0.001
 -0.026   0.013   0.187   0.013   0.000   0.021  -0.010   0.415  -0.010   0.000   0.000   0.000   0.002  -0.004   0.002   0.000
  0.012   0.012   0.012   0.413   0.021  -0.001  -0.001  -0.010   0.420  -0.018   0.015  -0.009   0.002  -0.010  -0.010   0.000
  0.000  -0.023   0.000   0.023   0.187   0.000   0.018   0.000  -0.018   0.415   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.008  -0.008   0.000  -0.008   0.000   0.015   0.015   0.000   0.015   0.000   1.250  -0.407  -0.016  -0.016  -0.016   0.001
  0.015   0.015   0.000   0.015   0.000  -0.009  -0.009   0.000  -0.009   0.000  -0.407   0.173   0.002   0.002   0.002   0.000
 -0.007  -0.007  -0.003  -0.006  -0.006  -0.010  -0.010   0.002   0.002   0.004  -0.016   0.002   0.284  -0.004  -0.004  -0.015
 -0.006  -0.007   0.006  -0.007   0.000   0.002  -0.010  -0.004  -0.010   0.000  -0.016   0.002  -0.004   0.284  -0.004   0.000
 -0.007  -0.006  -0.003  -0.007   0.006  -0.010   0.002   0.002  -0.010  -0.004  -0.016   0.002  -0.004  -0.004   0.284   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.6519179E-03[-0.616E-03,-0.688E-03]  d Energy =-0.6515554E-03-0.363E-06
 d Force =-0.2405043E-01[-0.238E-01,-0.243E-01]  d Ewald  =-0.2405048E-01 0.464E-07


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.193560 eV

  energy  without entropy=      -38.133201  energy(sigma->0) =      -38.173440


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.46   -939.45   -939.45    -17.03    -17.03    -17.03
  Hartree     41.62     41.62     41.62     -2.95     -2.95     -2.95
  E(xc)     -170.96   -170.96   -170.96      0.12      0.12      0.12
  Local      140.47    140.47    140.47     16.49     16.49     16.49
  n-local    -36.18    -36.18    -36.18     -0.65     -0.65     -0.65
  augment    156.11    156.11    156.11      0.21      0.21      0.21
  Kinetic    489.12    489.11    489.11      0.69      0.69      0.69
  -------------------------------------------------------------------------------------
  Total       11.33     11.33     11.33     -3.14     -3.14     -3.14
  in kB      319.83    319.85    319.85    -88.51    -88.53    -88.51
  external pressure =      319.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.593E+01 -.593E+01 -.593E+01   0.560E+01 0.560E+01 0.560E+01   0.220E+00 0.220E+00 0.220E+00   0.104E-02 0.104E-02 0.104E-02
   0.894E+00 0.341E+01 0.342E+01   -.229E+01 -.262E+01 -.263E+01   0.136E+01 -.752E+00 -.752E+00   -.293E-03 -.161E-02 -.162E-02
   0.342E+01 0.909E+00 0.341E+01   -.263E+01 -.231E+01 -.262E+01   -.752E+00 0.136E+01 -.751E+00   -.163E-02 -.282E-03 -.162E-02
   0.342E+01 0.341E+01 0.902E+00   -.263E+01 -.262E+01 -.230E+01   -.752E+00 -.751E+00 0.136E+01   -.163E-02 -.162E-02 -.276E-03
   -.162E+01 -.163E+01 -.162E+01   0.194E+01 0.195E+01 0.195E+01   -.243E+00 -.243E+00 -.243E+00   -.684E-04 -.106E-03 -.104E-03
 -----------------------------------------------------------------------------------------------
   0.171E+00 0.172E+00 0.172E+00   -.115E-13 -.133E-14 -.155E-14   -.168E+00 -.169E+00 -.169E+00   -.258E-02 -.258E-02 -.258E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.111361     -0.111382     -0.111227
      0.42031      2.42446      2.42448        -0.039169      0.036056      0.035654
      2.42446      0.42035      2.42445         0.036156     -0.040699      0.036572
      2.42446      2.42445      0.42033         0.036073      0.036758     -0.040246
      1.80542      1.80538      1.80537         0.078301      0.079268      0.079246
 -----------------------------------------------------------------------------------
    total drift:                                0.000483      0.000488      0.000499


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    3 Rot    1

 Dimer: Projection
 Dimer: N*F0  -0.1375871879067817     
 Dimer: F0sq   3.4886132582070122E-002
 Dimer: Feffsq    3.4886132582070117E-002
 
 Dimer: CN      -2.881444
 Dimer: F0       0.186778
 Dimer: FN       0.225877

 Dimer: Trial Rotation
 Dimer: Gam      0.032482
 Dimer: FN1      0.225686

  FORCES: max atom, RMS     0.119097    0.083530
  FORCE total and by dimension    0.186778    0.069254
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    1.94: CPU time    1.98


----------------------------------------- Iteration   13(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.19: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819372E+02  (-0.5423383E-02)
 number of electron   36.9999996 magnetization 
 augmentation part    10.5960701 magnetization 

 Broyden mixing:
  rms(total) = 0.24298E-02    rms(broyden)= 0.23799E-02
  rms(prec ) = 0.57501E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35954188
  -1/2 Hartree   DENC   =      -124.87446139
  -V(xc)+E(xc)   XCENC  =       -64.94918650
  PAW double counting   =      2180.73884153    -2030.14202817
  entropy T*S    EENTRO =        -0.06046849
  eigenvalues    EBANDS =       232.46988618
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19371736 eV

  energy without entropy =      -38.13324886  energy(sigma->0) =      -38.17356119


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.32

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.8540751E-04  (-0.9625959E-04)
 number of electron   36.9999996 magnetization 
 augmentation part    10.5954222 magnetization 

 Broyden mixing:
  rms(total) = 0.25894E-02    rms(broyden)= 0.25807E-02
  rms(prec ) = 0.76735E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4675
  0.4675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35954188
  -1/2 Hartree   DENC   =      -124.87687257
  -V(xc)+E(xc)   XCENC  =       -64.94939243
  PAW double counting   =      2180.74741607    -2030.15172119
  entropy T*S    EENTRO =        -0.06018546
  eigenvalues    EBANDS =       232.47325333
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19380276 eV

  energy without entropy =      -38.13361731  energy(sigma->0) =      -38.17374094


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.36

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.5076029E-05  (-0.6505870E-05)
 number of electron   36.9999996 magnetization 
 augmentation part    10.5953824 magnetization 

 Broyden mixing:
  rms(total) = 0.17154E-02    rms(broyden)= 0.17057E-02
  rms(prec ) = 0.43979E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6209
  0.2901  0.9517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35954188
  -1/2 Hartree   DENC   =      -124.87650433
  -V(xc)+E(xc)   XCENC  =       -64.94944572
  PAW double counting   =      2180.74819921    -2030.15298069
  entropy T*S    EENTRO =        -0.06038513
  eigenvalues    EBANDS =       232.47361949
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19379769 eV

  energy without entropy =      -38.13341255  energy(sigma->0) =      -38.17366931


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.36

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.4073738E-05  (-0.6652072E-06)
 number of electron   36.9999996 magnetization 
 augmentation part    10.5953988 magnetization 

 Broyden mixing:
  rms(total) = 0.11067E-02    rms(broyden)= 0.11054E-02
  rms(prec ) = 0.23411E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1794
  2.3279  0.9411  0.2693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35954188
  -1/2 Hartree   DENC   =      -124.87507247
  -V(xc)+E(xc)   XCENC  =       -64.94949942
  PAW double counting   =      2180.74692765    -2030.15217729
  entropy T*S    EENTRO =        -0.06030159
  eigenvalues    EBANDS =       232.47263001
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19379361 eV

  energy without entropy =      -38.13349203  energy(sigma->0) =      -38.17369308


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.22: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.31

 eigenvalue-minimisations  :   206
 total energy-change (2. order) : 0.2611047E-05  (-0.1582316E-05)
 number of electron   36.9999996 magnetization 
 augmentation part    10.5954154 magnetization 

 Broyden mixing:
  rms(total) = 0.30408E-03    rms(broyden)= 0.30287E-03
  rms(prec ) = 0.94724E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0836
  2.3838  0.2670  0.8418  0.8418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35954188
  -1/2 Hartree   DENC   =      -124.87081292
  -V(xc)+E(xc)   XCENC  =       -64.94968816
  PAW double counting   =      2180.74232082    -2030.14955768
  entropy T*S    EENTRO =        -0.06030754
  eigenvalues    EBANDS =       232.47055499
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19379100 eV

  energy without entropy =      -38.13348346  energy(sigma->0) =      -38.17368849


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.32

 eigenvalue-minimisations  :   218
 total energy-change (2. order) : 0.1385893E-06  (-0.1702603E-06)
 number of electron   36.9999996 magnetization 
 augmentation part    10.5954139 magnetization 

 Broyden mixing:
  rms(total) = 0.23555E-03    rms(broyden)= 0.23420E-03
  rms(prec ) = 0.75544E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9686
  2.3933  0.9148  0.9148  0.2679  0.3524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35954188
  -1/2 Hartree   DENC   =      -124.87101835
  -V(xc)+E(xc)   XCENC  =       -64.94968427
  PAW double counting   =      2180.74323233    -2030.15048929
  entropy T*S    EENTRO =        -0.06029958
  eigenvalues    EBANDS =       232.47076882
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19379086 eV

  energy without entropy =      -38.13349128  energy(sigma->0) =      -38.17369100


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.16: CPU time    0.17
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.24: CPU time    0.25

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.1293550E-06  (-0.5186706E-07)
 number of electron   36.9999996 magnetization 
 augmentation part    10.5954162 magnetization 

 Broyden mixing:
  rms(total) = 0.82895E-04    rms(broyden)= 0.81416E-04
  rms(prec ) = 0.20289E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0780
  2.4466  1.2838  1.2838  0.8873  0.2671  0.2996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35954188
  -1/2 Hartree   DENC   =      -124.87119555
  -V(xc)+E(xc)   XCENC  =       -64.94968087
  PAW double counting   =      2180.74337438    -2030.15063639
  entropy T*S    EENTRO =        -0.06030203
  eigenvalues    EBANDS =       232.47095024
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19379073 eV

  energy without entropy =      -38.13348870  energy(sigma->0) =      -38.17369006


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   8)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.12: CPU time    0.15
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.18: CPU time    0.21

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.1018151E-07  (-0.1964036E-07)
 number of electron   36.9999996 magnetization 
 augmentation part    10.5954162 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35954188
  -1/2 Hartree   DENC   =      -124.87122945
  -V(xc)+E(xc)   XCENC  =       -64.94968470
  PAW double counting   =      2180.74183056    -2030.14919386
  entropy T*S    EENTRO =        -0.06030311
  eigenvalues    EBANDS =       232.47109036
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19379072 eV

  energy without entropy =      -38.13348762  energy(sigma->0) =      -38.17368969


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1033       2 -48.2395       3 -48.2394       4 -48.2395       5 -30.1971



 E-fermi :  11.6692     XC(G=0): -14.0580     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8777      2.00000
      2       2.7533      2.00000
      3       3.7599      2.00000
      4       3.7600      2.00000
      5       4.6807      2.00000
      6       5.1915      2.00000
      7       5.1916      2.00000
      8       6.1502      2.00000
      9       6.6573      2.00000
     10       6.8464      2.00000
     11       6.8467      2.00000
     12       7.3266      2.00000
     13       7.3272      2.00000
     14       8.6806      2.00000
     15       8.6809      2.00000
     16       8.8880      2.00000
     17       9.7866      2.00000
     18       9.7867      2.00000
     19      11.6935      0.79620
     20      11.6936      0.79528
     21      11.7999      0.11471
     22      12.3356     -0.00003

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3698      2.00000
      2       2.6833      2.00000
      3       3.6002      2.00000
      4       3.8843      2.00000
      5       4.3203      2.00000
      6       5.1061      2.00000
      7       5.1568      2.00000
      8       5.5086      2.00000
      9       6.5350      2.00000
     10       6.8580      2.00000
     11       6.9046      2.00000
     12       7.3362      2.00000
     13       7.3917      2.00000
     14       8.4783      2.00000
     15       8.4879      2.00000
     16       8.8321      2.00000
     17       9.6475      2.00000
     18       9.6646      2.00000
     19      11.7107      0.65728
     20      11.8069      0.08853
     21      11.8298      0.01825
     22      13.9667      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3698      2.00000
      2       2.6834      2.00000
      3       3.6002      2.00000
      4       3.8843      2.00000
      5       4.3204      2.00000
      6       5.1061      2.00000
      7       5.1568      2.00000
      8       5.5087      2.00000
      9       6.5354      2.00000
     10       6.8580      2.00000
     11       6.9043      2.00000
     12       7.3364      2.00000
     13       7.3915      2.00000
     14       8.4783      2.00000
     15       8.4874      2.00000
     16       8.8320      2.00000
     17       9.6474      2.00000
     18       9.6646      2.00000
     19      11.7106      0.65816
     20      11.8069      0.08843
     21      11.8298      0.01826
     22      13.9666      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3699      2.00000
      2       2.6834      2.00000
      3       3.6001      2.00000
      4       3.8843      2.00000
      5       4.3205      2.00000
      6       5.1061      2.00000
      7       5.1569      2.00000
      8       5.5089      2.00000
      9       6.5353      2.00000
     10       6.8579      2.00000
     11       6.9045      2.00000
     12       7.3363      2.00000
     13       7.3916      2.00000
     14       8.4783      2.00000
     15       8.4876      2.00000
     16       8.8320      2.00000
     17       9.6475      2.00000
     18       9.6645      2.00000
     19      11.7106      0.65816
     20      11.8069      0.08843
     21      11.8298      0.01836
     22      13.9664      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.207  -0.022   0.024  -0.022   0.000  -0.462   0.003  -0.003
 -0.022  -4.207  -0.012  -0.022   0.021   0.003  -0.462   0.002
  0.024  -0.012  -4.166  -0.012   0.000  -0.003   0.002  -0.467
 -0.022  -0.022  -0.012  -4.207  -0.021   0.003   0.003   0.002
  0.000   0.021   0.000  -0.021  -4.166   0.000  -0.003   0.000
 -0.462   0.003  -0.003   0.003   0.000   0.281   0.000   0.000
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.003   0.002  -0.467   0.002   0.000   0.000   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.002   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.002   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.529  -0.020   0.025  -0.020   0.000   0.413   0.012  -0.027   0.012   0.000  -0.008   0.015  -0.007  -0.006  -0.007   0.002
 -0.020   1.529  -0.012  -0.020   0.021   0.012   0.413   0.013   0.012  -0.023  -0.008   0.015  -0.007  -0.007  -0.006   0.002
  0.025  -0.012   1.686  -0.012   0.000  -0.024   0.012   0.187   0.012   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.020  -0.020  -0.012   1.529  -0.021   0.012   0.012   0.013   0.413   0.023  -0.008   0.015  -0.006  -0.007  -0.007   0.001
  0.000   0.021   0.000  -0.021   1.686   0.000  -0.021   0.000   0.021   0.187   0.000   0.000  -0.006   0.000   0.006  -0.002
  0.413   0.012  -0.024   0.012   0.000   0.420  -0.001   0.021  -0.001   0.000   0.015  -0.009  -0.010   0.002  -0.010   0.001
  0.012   0.413   0.012   0.012  -0.021  -0.001   0.420  -0.010  -0.001   0.018   0.015  -0.009  -0.010  -0.010   0.002   0.001
 -0.027   0.013   0.187   0.013   0.000   0.021  -0.010   0.415  -0.010   0.000   0.000   0.000   0.002  -0.004   0.002   0.000
  0.012   0.012   0.012   0.413   0.021  -0.001  -0.001  -0.010   0.420  -0.018   0.015  -0.009   0.002  -0.010  -0.010   0.000
  0.000  -0.023   0.000   0.023   0.187   0.000   0.018   0.000  -0.018   0.415   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.008  -0.008   0.000  -0.008   0.000   0.015   0.015   0.000   0.015   0.000   1.250  -0.407  -0.016  -0.016  -0.016   0.001
  0.015   0.015   0.000   0.015   0.000  -0.009  -0.009   0.000  -0.009   0.000  -0.407   0.173   0.002   0.002   0.002   0.000
 -0.007  -0.007  -0.003  -0.006  -0.006  -0.010  -0.010   0.002   0.002   0.004  -0.016   0.002   0.284  -0.004  -0.004  -0.015
 -0.006  -0.007   0.006  -0.007   0.000   0.002  -0.010  -0.004  -0.010   0.000  -0.016   0.002  -0.004   0.284  -0.004   0.000
 -0.007  -0.006  -0.003  -0.007   0.006  -0.010   0.002   0.002  -0.010  -0.004  -0.016   0.002  -0.004  -0.004   0.284   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.2318531E-03[-0.900E-04, 0.554E-03]  d Energy = 0.2310051E-03 0.848E-06
 d Force = 0.5484463E-02[ 0.214E-02, 0.883E-02]  d Ewald  = 0.5485202E-02-0.739E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.193791 eV

  energy  without entropy=      -38.133488  energy(sigma->0) =      -38.173690


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.44   -939.46   -939.46    -17.06    -17.05    -17.05
  Hartree     41.63     41.62     41.62     -2.96     -2.95     -2.95
  E(xc)     -170.96   -170.96   -170.96      0.11      0.11      0.11
  Local      140.44    140.46    140.46     16.51     16.50     16.50
  n-local    -36.14    -36.14    -36.14     -0.66     -0.66     -0.66
  augment    156.11    156.11    156.11      0.22      0.22      0.22
  Kinetic    489.10    489.10    489.10      0.71      0.71      0.71
  -------------------------------------------------------------------------------------
  Total       11.34     11.34     11.34     -3.12     -3.12     -3.12
  in kB      320.03    319.97    319.94    -88.15    -88.07    -88.12
  external pressure =      319.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.630E+01 -.633E+01 -.630E+01   0.598E+01 0.601E+01 0.598E+01   0.219E+00 0.218E+00 0.218E+00   -.285E-03 -.285E-03 -.253E-03
   0.174E+00 0.399E+01 0.396E+01   -.152E+01 -.323E+01 -.320E+01   0.138E+01 -.766E+00 -.765E+00   -.152E-03 0.305E-03 0.286E-03
   0.396E+01 0.102E+00 0.398E+01   -.320E+01 -.144E+01 -.323E+01   -.766E+00 0.139E+01 -.767E+00   0.286E-03 -.903E-04 0.255E-03
   0.396E+01 0.401E+01 0.128E+00   -.320E+01 -.325E+01 -.147E+01   -.766E+00 -.768E+00 0.139E+01   0.276E-03 0.265E-03 -.479E-04
   -.162E+01 -.160E+01 -.160E+01   0.194E+01 0.192E+01 0.192E+01   -.247E+00 -.245E+00 -.244E+00   0.729E-04 0.118E-04 -.199E-04
 -----------------------------------------------------------------------------------------------
   0.175E+00 0.172E+00 0.172E+00   0.222E-15 -.555E-14 0.000E+00   -.175E+00 -.172E+00 -.172E+00   0.198E-03 0.207E-03 0.220E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.101888     -0.101778     -0.103052
      0.41860      2.42501      2.42495         0.041100     -0.008557     -0.007020
      2.42504      0.41840      2.42505        -0.008598      0.048256     -0.010811
      2.42504      2.42512      0.41843        -0.008500     -0.012382      0.046953
      1.80618      1.80627      1.80632         0.077887      0.074460      0.073930
 -----------------------------------------------------------------------------------
    total drift:                                0.000307      0.000305      0.000311


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    3 Rot    1

 Dimer: Rotation
 Dimer: FN2    -27.342465
 Dimer: Th       0.236455

 Dimer: Projection
 Dimer: N*F0  -0.1371540892446151     
 Dimer: F0sq   3.4886132582070122E-002
 Dimer: Feffsq    3.4886132582070131E-002
 
 Dimer: FN < FNMax

  FORCES: max atom, RMS     0.118221    0.083530
  FORCE total and by dimension    0.186778    0.068783
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      0.088647


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.71: CPU time    2.84


----------------------------------------- Iteration   14(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819378E+02  (-0.3180181E-03)
 number of electron   36.9999997 magnetization 
 augmentation part    10.5953436 magnetization 

 Broyden mixing:
  rms(total) = 0.52726E-03    rms(broyden)= 0.51393E-03
  rms(prec ) = 0.12599E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35454185
  -1/2 Hartree   DENC   =      -124.87049068
  -V(xc)+E(xc)   XCENC  =       -64.94944888
  PAW double counting   =      2180.74113209    -2030.14850468
  entropy T*S    EENTRO =        -0.06025680
  eigenvalues    EBANDS =       232.46508835
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19378108 eV

  energy without entropy =      -38.13352428  energy(sigma->0) =      -38.17369548


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.35

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.4896662E-05  (-0.5230930E-05)
 number of electron   36.9999997 magnetization 
 augmentation part    10.5954925 magnetization 

 Broyden mixing:
  rms(total) = 0.70277E-03    rms(broyden)= 0.70038E-03
  rms(prec ) = 0.21009E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3500
  0.3500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35454185
  -1/2 Hartree   DENC   =      -124.86992319
  -V(xc)+E(xc)   XCENC  =       -64.94940139
  PAW double counting   =      2180.74422583    -2030.15147370
  entropy T*S    EENTRO =        -0.06032817
  eigenvalues    EBANDS =       232.46441512
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19378598 eV

  energy without entropy =      -38.13345781  energy(sigma->0) =      -38.17367659


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.5394926E-06  (-0.3259173E-06)
 number of electron   36.9999997 magnetization 
 augmentation part    10.5954845 magnetization 

 Broyden mixing:
  rms(total) = 0.39181E-03    rms(broyden)= 0.38968E-03
  rms(prec ) = 0.92588E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5130
  0.3013  0.7247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35454185
  -1/2 Hartree   DENC   =      -124.86998029
  -V(xc)+E(xc)   XCENC  =       -64.94939230
  PAW double counting   =      2180.74468650    -2030.15187795
  entropy T*S    EENTRO =        -0.06028738
  eigenvalues    EBANDS =       232.46436646
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19378544 eV

  energy without entropy =      -38.13349806  energy(sigma->0) =      -38.17368965


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.17: CPU time    0.18
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.25: CPU time    0.26

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.2200623E-06  (-0.1942225E-07)
 number of electron   36.9999997 magnetization 
 augmentation part    10.5954822 magnetization 

 Broyden mixing:
  rms(total) = 0.30055E-03    rms(broyden)= 0.30047E-03
  rms(prec ) = 0.67853E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1516
  2.2125  0.9763  0.2659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35454185
  -1/2 Hartree   DENC   =      -124.87020218
  -V(xc)+E(xc)   XCENC  =       -64.94938181
  PAW double counting   =      2180.74570757    -2030.15284833
  entropy T*S    EENTRO =        -0.06029995
  eigenvalues    EBANDS =       232.46453996
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19378522 eV

  energy without entropy =      -38.13348527  energy(sigma->0) =      -38.17368524


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.30
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.38

 eigenvalue-minimisations  :   218
 total energy-change (2. order) : 0.2075339E-06  (-0.1484089E-06)
 number of electron   36.9999997 magnetization 
 augmentation part    10.5954769 magnetization 

 Broyden mixing:
  rms(total) = 0.12363E-03    rms(broyden)= 0.12314E-03
  rms(prec ) = 0.38874E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9762
  2.2867  0.9258  0.2651  0.4272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35454185
  -1/2 Hartree   DENC   =      -124.87089396
  -V(xc)+E(xc)   XCENC  =       -64.94934020
  PAW double counting   =      2180.74996868    -2030.15684456
  entropy T*S    EENTRO =        -0.06029674
  eigenvalues    EBANDS =       232.46492227
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19378501 eV

  energy without entropy =      -38.13348827  energy(sigma->0) =      -38.17368610


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.14: CPU time    0.15
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.20: CPU time    0.22

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.1351620E-07  (-0.1508899E-07)
 number of electron   36.9999997 magnetization 
 augmentation part    10.5954769 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.35454185
  -1/2 Hartree   DENC   =      -124.87093119
  -V(xc)+E(xc)   XCENC  =       -64.94933844
  PAW double counting   =      2180.75015860    -2030.15702203
  entropy T*S    EENTRO =        -0.06030183
  eigenvalues    EBANDS =       232.46495038
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19378500 eV

  energy without entropy =      -38.13348317  energy(sigma->0) =      -38.17368439


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1039       2 -48.2393       3 -48.2394       4 -48.2394       5 -30.2020



 E-fermi :  11.6692     XC(G=0): -14.0579     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8793      2.00000
      2       2.7532      2.00000
      3       3.7601      2.00000
      4       3.7601      2.00000
      5       4.6812      2.00000
      6       5.1916      2.00000
      7       5.1916      2.00000
      8       6.1503      2.00000
      9       6.6560      2.00000
     10       6.8470      2.00000
     11       6.8470      2.00000
     12       7.3262      2.00000
     13       7.3263      2.00000
     14       8.6803      2.00000
     15       8.6803      2.00000
     16       8.8877      2.00000
     17       9.7862      2.00000
     18       9.7862      2.00000
     19      11.6934      0.79638
     20      11.6935      0.79604
     21      11.7995      0.11646
     22      12.3375     -0.00002

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3717      2.00000
      2       2.6827      2.00000
      3       3.6002      2.00000
      4       3.8840      2.00000
      5       4.3205      2.00000
      6       5.1058      2.00000
      7       5.1567      2.00000
      8       5.5097      2.00000
      9       6.5353      2.00000
     10       6.8590      2.00000
     11       6.9050      2.00000
     12       7.3358      2.00000
     13       7.3906      2.00000
     14       8.4783      2.00000
     15       8.4882      2.00000
     16       8.8318      2.00000
     17       9.6475      2.00000
     18       9.6638      2.00000
     19      11.7106      0.65766
     20      11.8072      0.08735
     21      11.8296      0.01878
     22      13.9668      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3716      2.00000
      2       2.6827      2.00000
      3       3.6003      2.00000
      4       3.8840      2.00000
      5       4.3204      2.00000
      6       5.1058      2.00000
      7       5.1567      2.00000
      8       5.5097      2.00000
      9       6.5353      2.00000
     10       6.8590      2.00000
     11       6.9049      2.00000
     12       7.3358      2.00000
     13       7.3906      2.00000
     14       8.4783      2.00000
     15       8.4882      2.00000
     16       8.8318      2.00000
     17       9.6475      2.00000
     18       9.6638      2.00000
     19      11.7106      0.65757
     20      11.8072      0.08738
     21      11.8296      0.01875
     22      13.9668      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3716      2.00000
      2       2.6827      2.00000
      3       3.6003      2.00000
      4       3.8840      2.00000
      5       4.3204      2.00000
      6       5.1058      2.00000
      7       5.1567      2.00000
      8       5.5096      2.00000
      9       6.5353      2.00000
     10       6.8590      2.00000
     11       6.9049      2.00000
     12       7.3358      2.00000
     13       7.3906      2.00000
     14       8.4783      2.00000
     15       8.4881      2.00000
     16       8.8318      2.00000
     17       9.6475      2.00000
     18       9.6638      2.00000
     19      11.7106      0.65751
     20      11.8072      0.08740
     21      11.8296      0.01874
     22      13.9668      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.207  -0.022   0.024  -0.022   0.000  -0.462   0.003  -0.003
 -0.022  -4.207  -0.012  -0.022   0.021   0.003  -0.462   0.002
  0.024  -0.012  -4.167  -0.012   0.000  -0.003   0.002  -0.467
 -0.022  -0.022  -0.012  -4.207  -0.021   0.003   0.003   0.002
  0.000   0.021   0.000  -0.021  -4.167   0.000  -0.003   0.000
 -0.462   0.003  -0.003   0.003   0.000   0.281   0.000   0.000
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.003   0.002  -0.467   0.002   0.000   0.000   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.002   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.002   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.529  -0.020   0.025  -0.020   0.000   0.413   0.012  -0.027   0.012   0.000  -0.008   0.015  -0.007  -0.006  -0.007   0.002
 -0.020   1.528  -0.012  -0.020   0.021   0.012   0.413   0.013   0.012  -0.023  -0.008   0.015  -0.007  -0.007  -0.006   0.002
  0.025  -0.012   1.686  -0.012   0.000  -0.024   0.012   0.187   0.012   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.020  -0.020  -0.012   1.529  -0.021   0.012   0.012   0.013   0.413   0.023  -0.008   0.015  -0.006  -0.007  -0.007   0.001
  0.000   0.021   0.000  -0.021   1.686   0.000  -0.021   0.000   0.021   0.187   0.000   0.000  -0.006   0.000   0.006  -0.002
  0.413   0.012  -0.024   0.012   0.000   0.420  -0.001   0.021  -0.001   0.000   0.015  -0.009  -0.010   0.002  -0.010   0.001
  0.012   0.413   0.012   0.012  -0.021  -0.001   0.420  -0.010  -0.001   0.018   0.015  -0.009  -0.010  -0.010   0.002   0.001
 -0.027   0.013   0.187   0.013   0.000   0.021  -0.010   0.415  -0.010   0.000   0.000   0.000   0.002  -0.004   0.002   0.000
  0.012   0.012   0.012   0.413   0.021  -0.001  -0.001  -0.010   0.420  -0.018   0.015  -0.009   0.002  -0.010  -0.010   0.000
  0.000  -0.023   0.000   0.023   0.187   0.000   0.018   0.000  -0.018   0.415   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.008  -0.008   0.000  -0.008   0.000   0.015   0.015   0.000   0.015   0.000   1.250  -0.407  -0.016  -0.016  -0.016   0.001
  0.015   0.015   0.000   0.015   0.000  -0.009  -0.009   0.000  -0.009   0.000  -0.407   0.173   0.002   0.002   0.002   0.000
 -0.007  -0.007  -0.003  -0.006  -0.006  -0.010  -0.010   0.002   0.002   0.004  -0.016   0.002   0.284  -0.004  -0.004  -0.015
 -0.006  -0.007   0.006  -0.007   0.000   0.002  -0.010  -0.004  -0.010   0.000  -0.016   0.002  -0.004   0.284  -0.004   0.000
 -0.007  -0.006  -0.003  -0.007   0.006  -0.010   0.002   0.002  -0.010  -0.004  -0.016   0.002  -0.004  -0.004   0.284   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.5797170E-05[-0.159E-04, 0.431E-05]  d Energy =-0.5724186E-05-0.730E-07
 d Force =-0.5000019E-02[-0.508E-02,-0.492E-02]  d Ewald  =-0.5000032E-02 0.130E-07


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.193785 eV

  energy  without entropy=      -38.133483  energy(sigma->0) =      -38.173684


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.45   -939.45   -939.45    -17.05    -17.05    -17.05
  Hartree     41.62     41.62     41.62     -2.95     -2.96     -2.95
  E(xc)     -170.96   -170.96   -170.96      0.11      0.11      0.11
  Local      140.45    140.45    140.45     16.50     16.50     16.50
  n-local    -36.15    -36.15    -36.15     -0.66     -0.66     -0.66
  augment    156.11    156.11    156.11      0.22      0.22      0.22
  Kinetic    489.10    489.10    489.10      0.71      0.71      0.71
  -------------------------------------------------------------------------------------
  Total       11.34     11.34     11.34     -3.13     -3.13     -3.13
  in kB      319.98    319.99    320.00    -88.20    -88.21    -88.20
  external pressure =      319.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.628E+01 -.628E+01 -.629E+01   0.596E+01 0.596E+01 0.596E+01   0.221E+00 0.221E+00 0.221E+00   0.264E-04 -.249E-03 -.262E-05
   0.253E+00 0.390E+01 0.391E+01   -.160E+01 -.314E+01 -.314E+01   0.138E+01 -.764E+00 -.764E+00   -.140E-02 0.244E-03 -.255E-03
   0.390E+01 0.253E+00 0.390E+01   -.314E+01 -.160E+01 -.314E+01   -.764E+00 0.138E+01 -.764E+00   0.675E-04 -.225E-02 0.728E-04
   0.390E+01 0.390E+01 0.252E+00   -.314E+01 -.314E+01 -.160E+01   -.764E+00 -.764E+00 0.138E+01   0.394E-04 0.561E-03 -.186E-02
   -.160E+01 -.160E+01 -.160E+01   0.192E+01 0.192E+01 0.192E+01   -.244E+00 -.244E+00 -.244E+00   -.203E-03 0.448E-04 0.118E-03
 -----------------------------------------------------------------------------------------------
   0.173E+00 0.173E+00 0.173E+00   -.844E-14 0.289E-14 -.133E-14   -.171E+00 -.171E+00 -.171E+00   -.147E-02 -.165E-02 -.193E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.100153     -0.100054     -0.100036
      0.41896      2.42510      2.42511         0.030414     -0.002811     -0.002862
      2.42510      0.41895      2.42511        -0.002688      0.030493     -0.002843
      2.42510      2.42510      0.41895        -0.002637     -0.002816      0.030493
      1.80602      1.80600      1.80598         0.075065      0.075189      0.075249
 -----------------------------------------------------------------------------------
    total drift:                                0.000602      0.000618      0.000716


--------------------------------------------------------------------------------------------------------


 Dimer: Projection
 Dimer: N*F0  -0.1252770647834715     
 Dimer: F0sq   1.9781341188430384E-002
 Dimer: Feffsq    1.9781341188430392E-002
 
  FORCES: max atom, RMS     0.115551    0.062899
  FORCE total and by dimension    0.140646    0.066744
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature     19.712017
 OPT: CG step_size      0.004050


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.14: CPU time    2.26


----------------------------------------- Iteration   15(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819310E+02  (-0.3189618E-02)
 number of electron   37.0000001 magnetization 
 augmentation part    10.5956921 magnetization 

 Broyden mixing:
  rms(total) = 0.20617E-02    rms(broyden)= 0.20233E-02
  rms(prec ) = 0.41491E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33152240
  -1/2 Hartree   DENC   =      -124.90053893
  -V(xc)+E(xc)   XCENC  =       -64.94942688
  PAW double counting   =      2180.75009748    -2030.15695738
  entropy T*S    EENTRO =        -0.06022703
  eigenvalues    EBANDS =       232.47222940
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19310439 eV

  energy without entropy =      -38.13287735  energy(sigma->0) =      -38.17302871


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.32

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.4785569E-04  (-0.5481709E-04)
 number of electron   37.0000001 magnetization 
 augmentation part    10.5952267 magnetization 

 Broyden mixing:
  rms(total) = 0.14102E-02    rms(broyden)= 0.14071E-02
  rms(prec ) = 0.31106E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0364
  1.0364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33152240
  -1/2 Hartree   DENC   =      -124.90368446
  -V(xc)+E(xc)   XCENC  =       -64.94947350
  PAW double counting   =      2180.78425404    -2030.19235249
  entropy T*S    EENTRO =        -0.06020721
  eigenvalues    EBANDS =       232.47659241
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19315224 eV

  energy without entropy =      -38.13294504  energy(sigma->0) =      -38.17308318


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.21: CPU time    0.22
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.29: CPU time    0.30

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.1328363E-05  (-0.1973850E-05)
 number of electron   37.0000001 magnetization 
 augmentation part    10.5952131 magnetization 

 Broyden mixing:
  rms(total) = 0.10044E-02    rms(broyden)= 0.10042E-02
  rms(prec ) = 0.19995E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6243
  0.8888  2.3597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33152240
  -1/2 Hartree   DENC   =      -124.90262156
  -V(xc)+E(xc)   XCENC  =       -64.94951676
  PAW double counting   =      2180.79475877    -2030.20350200
  entropy T*S    EENTRO =        -0.06020051
  eigenvalues    EBANDS =       232.47621218
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19315092 eV

  energy without entropy =      -38.13295041  energy(sigma->0) =      -38.17308408


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.32

 eigenvalue-minimisations  :   218
 total energy-change (2. order) : 0.1296921E-05  (-0.7705385E-06)
 number of electron   37.0000001 magnetization 
 augmentation part    10.5952163 magnetization 

 Broyden mixing:
  rms(total) = 0.25021E-03    rms(broyden)= 0.24935E-03
  rms(prec ) = 0.82191E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3307
  2.4028  0.7947  0.7947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33152240
  -1/2 Hartree   DENC   =      -124.89967177
  -V(xc)+E(xc)   XCENC  =       -64.94959905
  PAW double counting   =      2180.82178850    -2030.23219319
  entropy T*S    EENTRO =        -0.06020525
  eigenvalues    EBANDS =       232.47501217
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19314962 eV

  energy without entropy =      -38.13294437  energy(sigma->0) =      -38.17308120


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.3895708E-07  (-0.2646362E-06)
 number of electron   37.0000001 magnetization 
 augmentation part    10.5952104 magnetization 

 Broyden mixing:
  rms(total) = 0.27569E-03    rms(broyden)= 0.27365E-03
  rms(prec ) = 0.92110E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1232
  2.3825  0.9003  0.9003  0.3098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33152240
  -1/2 Hartree   DENC   =      -124.89962997
  -V(xc)+E(xc)   XCENC  =       -64.94960271
  PAW double counting   =      2180.82286833    -2030.23337622
  entropy T*S    EENTRO =        -0.06019866
  eigenvalues    EBANDS =       232.47507060
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19314966 eV

  energy without entropy =      -38.13295100  energy(sigma->0) =      -38.17308344


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.17: CPU time    0.17
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.25: CPU time    0.26

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.1477943E-06  (-0.8019481E-07)
 number of electron   37.0000001 magnetization 
 augmentation part    10.5952135 magnetization 

 Broyden mixing:
  rms(total) = 0.66240E-04    rms(broyden)= 0.63578E-04
  rms(prec ) = 0.15871E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2523
  2.4896  1.4999  0.2947  1.1340  0.8435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33152240
  -1/2 Hartree   DENC   =      -124.89972460
  -V(xc)+E(xc)   XCENC  =       -64.94960290
  PAW double counting   =      2180.82235757    -2030.23288840
  entropy T*S    EENTRO =        -0.06020444
  eigenvalues    EBANDS =       232.47519428
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19314951 eV

  energy without entropy =      -38.13294508  energy(sigma->0) =      -38.17308137


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.13: CPU time    0.15
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.19: CPU time    0.21

 eigenvalue-minimisations  :    94
 total energy-change (2. order) :-0.1196113E-08  (-0.1656931E-07)
 number of electron   37.0000001 magnetization 
 augmentation part    10.5952135 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33152240
  -1/2 Hartree   DENC   =      -124.89967085
  -V(xc)+E(xc)   XCENC  =       -64.94960630
  PAW double counting   =      2180.82204088    -2030.23265646
  entropy T*S    EENTRO =        -0.06020165
  eigenvalues    EBANDS =       232.47522591
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19314951 eV

  energy without entropy =      -38.13294786  energy(sigma->0) =      -38.17308230


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1037       2 -48.2394       3 -48.2394       4 -48.2394       5 -30.1842



 E-fermi :  11.6690     XC(G=0): -14.0579     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8725      2.00000
      2       2.7532      2.00000
      3       3.7595      2.00000
      4       3.7595      2.00000
      5       4.6807      2.00000
      6       5.1906      2.00000
      7       5.1906      2.00000
      8       6.1469      2.00000
      9       6.6543      2.00000
     10       6.8439      2.00000
     11       6.8439      2.00000
     12       7.3310      2.00000
     13       7.3311      2.00000
     14       8.6801      2.00000
     15       8.6801      2.00000
     16       8.8893      2.00000
     17       9.7891      2.00000
     18       9.7891      2.00000
     19      11.6931      0.79796
     20      11.6931      0.79789
     21      11.8017      0.10717
     22      12.3354     -0.00003

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3640      2.00000
      2       2.6853      2.00000
      3       3.6004      2.00000
      4       3.8845      2.00000
      5       4.3209      2.00000
      6       5.1053      2.00000
      7       5.1564      2.00000
      8       5.5000      2.00000
      9       6.5350      2.00000
     10       6.8554      2.00000
     11       6.9014      2.00000
     12       7.3399      2.00000
     13       7.3957      2.00000
     14       8.4777      2.00000
     15       8.4850      2.00000
     16       8.8338      2.00000
     17       9.6478      2.00000
     18       9.6668      2.00000
     19      11.7105      0.65733
     20      11.8060      0.09117
     21      11.8302      0.01710
     22      13.9649      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3640      2.00000
      2       2.6853      2.00000
      3       3.6004      2.00000
      4       3.8845      2.00000
      5       4.3209      2.00000
      6       5.1053      2.00000
      7       5.1564      2.00000
      8       5.5000      2.00000
      9       6.5351      2.00000
     10       6.8554      2.00000
     11       6.9014      2.00000
     12       7.3399      2.00000
     13       7.3956      2.00000
     14       8.4777      2.00000
     15       8.4849      2.00000
     16       8.8338      2.00000
     17       9.6478      2.00000
     18       9.6668      2.00000
     19      11.7105      0.65748
     20      11.8060      0.09118
     21      11.8302      0.01708
     22      13.9649      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3640      2.00000
      2       2.6853      2.00000
      3       3.6004      2.00000
      4       3.8845      2.00000
      5       4.3209      2.00000
      6       5.1053      2.00000
      7       5.1564      2.00000
      8       5.5000      2.00000
      9       6.5350      2.00000
     10       6.8554      2.00000
     11       6.9014      2.00000
     12       7.3399      2.00000
     13       7.3957      2.00000
     14       8.4777      2.00000
     15       8.4849      2.00000
     16       8.8338      2.00000
     17       9.6478      2.00000
     18       9.6668      2.00000
     19      11.7105      0.65741
     20      11.8060      0.09117
     21      11.8302      0.01708
     22      13.9649      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.207  -0.022   0.025  -0.022   0.000  -0.462   0.003  -0.003
 -0.022  -4.207  -0.012  -0.022   0.021   0.003  -0.462   0.002
  0.025  -0.012  -4.167  -0.012   0.000  -0.003   0.002  -0.467
 -0.022  -0.022  -0.012  -4.207  -0.021   0.003   0.003   0.002
  0.000   0.021   0.000  -0.021  -4.167   0.000  -0.003   0.000
 -0.462   0.003  -0.003   0.003   0.000   0.281   0.000   0.000
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.003   0.002  -0.467   0.002   0.000   0.000   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.002   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.002   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.529  -0.020   0.025  -0.020   0.000   0.413   0.012  -0.027   0.012   0.000  -0.008   0.015  -0.008  -0.006  -0.008   0.002
 -0.020   1.529  -0.012  -0.020   0.022   0.012   0.413   0.013   0.012  -0.023  -0.008   0.015  -0.008  -0.008  -0.006   0.002
  0.025  -0.012   1.686  -0.012   0.000  -0.024   0.012   0.188   0.012   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.020  -0.020  -0.012   1.529  -0.022   0.012   0.012   0.013   0.413   0.023  -0.008   0.015  -0.006  -0.008  -0.008   0.001
  0.000   0.022   0.000  -0.022   1.686   0.000  -0.021   0.000   0.021   0.188   0.000   0.000  -0.006   0.000   0.006  -0.002
  0.413   0.012  -0.024   0.012   0.000   0.421   0.000   0.021   0.000   0.000   0.015  -0.010  -0.011   0.002  -0.011   0.001
  0.012   0.413   0.012   0.012  -0.021   0.000   0.421  -0.010   0.000   0.018   0.015  -0.010  -0.011  -0.011   0.002   0.001
 -0.027   0.013   0.188   0.013   0.000   0.021  -0.010   0.415  -0.010   0.000   0.000   0.000   0.002  -0.004   0.002   0.000
  0.012   0.012   0.012   0.413   0.021   0.000   0.000  -0.010   0.421  -0.018   0.015  -0.010   0.002  -0.011  -0.011   0.000
  0.000  -0.023   0.000   0.023   0.188   0.000   0.018   0.000  -0.018   0.415   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.008  -0.008   0.000  -0.008   0.000   0.015   0.015   0.000   0.015   0.000   1.250  -0.407  -0.016  -0.016  -0.016   0.001
  0.015   0.015   0.000   0.015   0.000  -0.010  -0.010   0.000  -0.010   0.000  -0.407   0.173   0.002   0.002   0.002   0.000
 -0.008  -0.008  -0.003  -0.006  -0.006  -0.011  -0.011   0.002   0.002   0.004  -0.016   0.002   0.284  -0.004  -0.004  -0.015
 -0.006  -0.008   0.006  -0.008   0.000   0.002  -0.011  -0.004  -0.011   0.000  -0.016   0.002  -0.004   0.284  -0.004   0.000
 -0.008  -0.006  -0.003  -0.008   0.006  -0.011   0.002   0.002  -0.011  -0.004  -0.016   0.002  -0.004  -0.004   0.284   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.16
    STRESS:  VPU time    0.16: CPU time    0.17
    FORCOR:  VPU time    0.04: CPU time    0.05
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.6354715E-03[-0.765E-03,-0.506E-03]  d Energy =-0.6354881E-03 0.166E-07
 d Force =-0.2302041E-01[-0.248E-01,-0.213E-01]  d Ewald  =-0.2301945E-01-0.955E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.193150 eV

  energy  without entropy=      -38.132948  energy(sigma->0) =      -38.173082


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.44   -939.45   -939.44    -17.07    -17.07    -17.07
  Hartree     41.63     41.63     41.63     -2.96     -2.96     -2.96
  E(xc)     -170.96   -170.96   -170.96      0.11      0.11      0.11
  Local      140.43    140.43    140.43     16.52     16.52     16.52
  n-local    -36.12    -36.12    -36.12     -0.67     -0.67     -0.67
  augment    156.11    156.11    156.11      0.22      0.22      0.22
  Kinetic    489.09    489.09    489.09      0.72      0.72      0.72
  -------------------------------------------------------------------------------------
  Total       11.35     11.35     11.35     -3.12     -3.12     -3.12
  in kB      320.29    320.29    320.30    -88.05    -88.06    -88.06
  external pressure =      320.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.661E+01 -.662E+01 -.662E+01   0.630E+01 0.630E+01 0.630E+01   0.229E+00 0.229E+00 0.229E+00   -.267E-03 -.230E-03 -.245E-03
   -.324E+00 0.433E+01 0.433E+01   -.989E+00 -.359E+01 -.358E+01   0.140E+01 -.777E+00 -.777E+00   -.189E-03 0.124E-03 0.140E-03
   0.432E+01 -.337E+00 0.433E+01   -.358E+01 -.975E+00 -.359E+01   -.777E+00 0.140E+01 -.777E+00   0.170E-03 -.131E-03 0.117E-03
   0.432E+01 0.433E+01 -.334E+00   -.358E+01 -.359E+01 -.979E+00   -.777E+00 -.777E+00 0.140E+01   0.161E-03 0.963E-04 -.139E-03
   -.154E+01 -.154E+01 -.154E+01   0.185E+01 0.185E+01 0.185E+01   -.239E+00 -.239E+00 -.239E+00   -.156E-04 -.384E-04 -.243E-04
 -----------------------------------------------------------------------------------------------
   0.164E+00 0.164E+00 0.164E+00   -.377E-14 0.104E-13 -.222E-14   -.163E+00 -.163E+00 -.163E+00   -.140E-03 -.179E-03 -.151E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.086474     -0.086325     -0.086377
      0.41803      2.42592      2.42591         0.086492     -0.033258     -0.033097
      2.42592      0.41800      2.42593        -0.033083      0.087667     -0.033651
      2.42591      2.42593      0.41800        -0.032908     -0.033676      0.087324
      1.80421      1.80420      1.80419         0.065973      0.065593      0.065801
 -----------------------------------------------------------------------------------
    total drift:                                0.000236      0.000250      0.000246


--------------------------------------------------------------------------------------------------------


 Dimer: -----------------
 Dimer: Itr    4 Rot    0

 Dimer: Central Point
 Dimer: F0      0.205966

 Dimer: Projection
 Dimer: N*F0  -0.1161550198414852     
 Dimer: F0sq   4.2421939095995249E-002
 Dimer: Feffsq    4.2421939095995267E-002
 
  FORCES: max atom, RMS     0.113903    0.092111
  FORCE total and by dimension    0.205966    0.096971
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.38: CPU time    2.50


----------------------------------------- Iteration   16(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819258E+02  (-0.1070305E-02)
 number of electron   37.0000003 magnetization 
 augmentation part    10.5952318 magnetization 

 Broyden mixing:
  rms(total) = 0.17603E-02    rms(broyden)= 0.17368E-02
  rms(prec ) = 0.38603E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.30750281
  -1/2 Hartree   DENC   =      -124.91256967
  -V(xc)+E(xc)   XCENC  =       -64.94905861
  PAW double counting   =      2180.82179714    -2030.23242566
  entropy T*S    EENTRO =        -0.06006543
  eigenvalues    EBANDS =       232.46400079
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19258289 eV

  energy without entropy =      -38.13251746  energy(sigma->0) =      -38.17256108


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.33

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.2488027E-04  (-0.2581271E-04)
 number of electron   37.0000003 magnetization 
 augmentation part    10.5952411 magnetization 

 Broyden mixing:
  rms(total) = 0.18074E-02    rms(broyden)= 0.18016E-02
  rms(prec ) = 0.52348E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4930
  0.4930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.30750281
  -1/2 Hartree   DENC   =      -124.91381829
  -V(xc)+E(xc)   XCENC  =       -64.94897685
  PAW double counting   =      2180.84971798    -2030.26082487
  entropy T*S    EENTRO =        -0.06023723
  eigenvalues    EBANDS =       232.46579293
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19260777 eV

  energy without entropy =      -38.13237054  energy(sigma->0) =      -38.17252870


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.2389286E-05  (-0.1985624E-05)
 number of electron   37.0000003 magnetization 
 augmentation part    10.5952357 magnetization 

 Broyden mixing:
  rms(total) = 0.10766E-02    rms(broyden)= 0.10705E-02
  rms(prec ) = 0.25291E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0746
  0.2768  1.8724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.30750281
  -1/2 Hartree   DENC   =      -124.91356784
  -V(xc)+E(xc)   XCENC  =       -64.94896496
  PAW double counting   =      2180.85423025    -2030.26536279
  entropy T*S    EENTRO =        -0.06010319
  eigenvalues    EBANDS =       232.46542459
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19260538 eV

  energy without entropy =      -38.13250219  energy(sigma->0) =      -38.17257099


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.33

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1161641E-05  (-0.5184387E-06)
 number of electron   37.0000003 magnetization 
 augmentation part    10.5952248 magnetization 

 Broyden mixing:
  rms(total) = 0.29205E-03    rms(broyden)= 0.29013E-03
  rms(prec ) = 0.65467E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2231
  2.4491  0.9490  0.2712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.30750281
  -1/2 Hartree   DENC   =      -124.91413219
  -V(xc)+E(xc)   XCENC  =       -64.94891360
  PAW double counting   =      2180.87777267    -2030.28917789
  entropy T*S    EENTRO =        -0.06016675
  eigenvalues    EBANDS =       232.46627499
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19260422 eV

  energy without entropy =      -38.13243747  energy(sigma->0) =      -38.17254864


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.02: CPU time    0.02
    EDDAV :  VPU time    0.21: CPU time    0.22
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.2983165E-07  (-0.3512087E-07)
 number of electron   37.0000003 magnetization 
 augmentation part    10.5952248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.30750281
  -1/2 Hartree   DENC   =      -124.91416622
  -V(xc)+E(xc)   XCENC  =       -64.94889939
  PAW double counting   =      2180.88487623    -2030.29635752
  entropy T*S    EENTRO =        -0.06015496
  eigenvalues    EBANDS =       232.46635904
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19260425 eV

  energy without entropy =      -38.13244930  energy(sigma->0) =      -38.17255260


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1051       2 -48.2391       3 -48.2391       4 -48.2391       5 -30.1855



 E-fermi :  11.6688     XC(G=0): -14.0578     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8727      2.00000
      2       2.7530      2.00000
      3       3.7594      2.00000
      4       3.7594      2.00000
      5       4.6823      2.00000
      6       5.1900      2.00000
      7       5.1900      2.00000
      8       6.1439      2.00000
      9       6.6499      2.00000
     10       6.8437      2.00000
     11       6.8437      2.00000
     12       7.3320      2.00000
     13       7.3321      2.00000
     14       8.6794      2.00000
     15       8.6795      2.00000
     16       8.8899      2.00000
     17       9.7895      2.00000
     18       9.7895      2.00000
     19      11.6927      0.79958
     20      11.6927      0.79950
     21      11.8020      0.10510
     22      12.3398     -0.00002

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3643      2.00000
      2       2.6854      2.00000
      3       3.6010      2.00000
      4       3.8843      2.00000
      5       4.3214      2.00000
      6       5.1046      2.00000
      7       5.1557      2.00000
      8       5.4956      2.00000
      9       6.5347      2.00000
     10       6.8558      2.00000
     11       6.9008      2.00000
     12       7.3405      2.00000
     13       7.3962      2.00000
     14       8.4780      2.00000
     15       8.4841      2.00000
     16       8.8350      2.00000
     17       9.6479      2.00000
     18       9.6668      2.00000
     19      11.7104      0.65673
     20      11.8056      0.09157
     21      11.8300      0.01694
     22      13.9640      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3643      2.00000
      2       2.6854      2.00000
      3       3.6010      2.00000
      4       3.8843      2.00000
      5       4.3214      2.00000
      6       5.1046      2.00000
      7       5.1557      2.00000
      8       5.4956      2.00000
      9       6.5348      2.00000
     10       6.8559      2.00000
     11       6.9008      2.00000
     12       7.3405      2.00000
     13       7.3962      2.00000
     14       8.4780      2.00000
     15       8.4840      2.00000
     16       8.8350      2.00000
     17       9.6479      2.00000
     18       9.6668      2.00000
     19      11.7103      0.65683
     20      11.8056      0.09156
     21      11.8300      0.01693
     22      13.9640      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3642      2.00000
      2       2.6854      2.00000
      3       3.6010      2.00000
      4       3.8843      2.00000
      5       4.3214      2.00000
      6       5.1046      2.00000
      7       5.1557      2.00000
      8       5.4955      2.00000
      9       6.5348      2.00000
     10       6.8559      2.00000
     11       6.9008      2.00000
     12       7.3405      2.00000
     13       7.3962      2.00000
     14       8.4780      2.00000
     15       8.4840      2.00000
     16       8.8350      2.00000
     17       9.6479      2.00000
     18       9.6668      2.00000
     19      11.7103      0.65678
     20      11.8057      0.09155
     21      11.8300      0.01693
     22      13.9641      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.208  -0.022   0.025  -0.022   0.000  -0.462   0.003  -0.004
 -0.022  -4.208  -0.012  -0.022   0.021   0.003  -0.462   0.002
  0.025  -0.012  -4.167  -0.012   0.000  -0.004   0.002  -0.467
 -0.022  -0.022  -0.012  -4.208  -0.021   0.003   0.003   0.002
  0.000   0.021   0.000  -0.021  -4.167   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.000
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.000   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.002   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.002   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.529  -0.020   0.025  -0.020   0.000   0.413   0.012  -0.027   0.012   0.000  -0.008   0.016  -0.008  -0.006  -0.008   0.002
 -0.020   1.529  -0.013  -0.020   0.022   0.012   0.413   0.014   0.012  -0.023  -0.008   0.016  -0.008  -0.008  -0.006   0.002
  0.025  -0.013   1.686  -0.013   0.000  -0.024   0.012   0.188   0.012   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.020  -0.020  -0.013   1.529  -0.022   0.012   0.012   0.014   0.413   0.023  -0.008   0.016  -0.006  -0.008  -0.008   0.001
  0.000   0.022   0.000  -0.022   1.686   0.000  -0.021   0.000   0.021   0.188   0.000   0.000  -0.006   0.000   0.006  -0.002
  0.413   0.012  -0.024   0.012   0.000   0.421   0.000   0.021   0.000   0.000   0.015  -0.010  -0.011   0.002  -0.011   0.001
  0.012   0.413   0.012   0.012  -0.021   0.000   0.421  -0.011   0.000   0.018   0.015  -0.010  -0.011  -0.011   0.002   0.001
 -0.027   0.014   0.188   0.014   0.000   0.021  -0.011   0.415  -0.011   0.000   0.000   0.000   0.002  -0.004   0.002   0.000
  0.012   0.012   0.012   0.413   0.021   0.000   0.000  -0.011   0.421  -0.018   0.015  -0.010   0.002  -0.011  -0.011   0.000
  0.000  -0.023   0.000   0.023   0.188   0.000   0.018   0.000  -0.018   0.415   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.008  -0.008   0.000  -0.008   0.000   0.015   0.015   0.000   0.015   0.000   1.250  -0.408  -0.017  -0.017  -0.017   0.001
  0.016   0.016   0.000   0.016   0.000  -0.010  -0.010   0.000  -0.010   0.000  -0.408   0.173   0.002   0.002   0.002   0.000
 -0.008  -0.008  -0.003  -0.006  -0.006  -0.011  -0.011   0.002   0.002   0.004  -0.017   0.002   0.284  -0.004  -0.004  -0.015
 -0.006  -0.008   0.006  -0.008   0.000   0.002  -0.011  -0.004  -0.011   0.000  -0.017   0.002  -0.004   0.284  -0.004   0.000
 -0.008  -0.006  -0.003  -0.008   0.006  -0.011   0.002   0.002  -0.011  -0.004  -0.017   0.002  -0.004  -0.004   0.284   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.17: CPU time    0.17
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.5454030E-03[-0.510E-03,-0.581E-03]  d Energy =-0.5452592E-03-0.144E-06
 d Force =-0.2401959E-01[-0.238E-01,-0.243E-01]  d Ewald  =-0.2401959E-01-0.326E-08


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.192604 eV

  energy  without entropy=      -38.132449  energy(sigma->0) =      -38.172553


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.44   -939.44   -939.44    -17.08    -17.08    -17.08
  Hartree     41.64     41.64     41.64     -2.96     -2.96     -2.96
  E(xc)     -170.97   -170.97   -170.97      0.11      0.11      0.11
  Local      140.42    140.42    140.42     16.52     16.53     16.53
  n-local    -36.11    -36.11    -36.11     -0.67     -0.67     -0.67
  augment    156.11    156.11    156.11      0.22      0.22      0.22
  Kinetic    489.10    489.10    489.10      0.72      0.72      0.72
  -------------------------------------------------------------------------------------
  Total       11.36     11.36     11.36     -3.12     -3.12     -3.12
  in kB      320.49    320.49    320.50    -88.16    -88.17    -88.17
  external pressure =      320.49 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.667E+01 -.667E+01 -.667E+01   0.635E+01 0.635E+01 0.635E+01   0.239E+00 0.239E+00 0.239E+00   0.109E-02 0.109E-02 0.109E-02
   -.398E+00 0.436E+01 0.436E+01   -.916E+00 -.362E+01 -.361E+01   0.140E+01 -.779E+00 -.779E+00   -.226E-03 -.168E-02 -.167E-02
   0.436E+01 -.411E+00 0.436E+01   -.361E+01 -.902E+00 -.362E+01   -.779E+00 0.140E+01 -.779E+00   -.167E-02 -.238E-03 -.167E-02
   0.436E+01 0.437E+01 -.408E+00   -.361E+01 -.362E+01 -.905E+00   -.779E+00 -.779E+00 0.140E+01   -.167E-02 -.168E-02 -.226E-03
   -.149E+01 -.149E+01 -.149E+01   0.178E+01 0.178E+01 0.178E+01   -.231E+00 -.231E+00 -.231E+00   -.101E-03 -.801E-04 -.100E-03
 -----------------------------------------------------------------------------------------------
   0.153E+00 0.153E+00 0.153E+00   0.222E-15 -.222E-15 0.888E-15   -.150E+00 -.150E+00 -.150E+00   -.258E-02 -.258E-02 -.258E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.080846     -0.080689     -0.080738
      0.41823      2.42629      2.42629         0.087220     -0.032405     -0.032261
      2.42629      0.41820      2.42630        -0.032213      0.088375     -0.032809
      2.42629      2.42631      0.41820        -0.032057     -0.032828      0.088049
      1.80138      1.80137      1.80136         0.057896      0.057547      0.057760
 -----------------------------------------------------------------------------------
    total drift:                                0.000492      0.000492      0.000507


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    4 Rot    1

 Dimer: Projection
 Dimer: N*F0  -0.1161550198414852     
 Dimer: F0sq   4.2421939095995249E-002
 Dimer: Feffsq    4.2421939095995267E-002
 
 Dimer: CN      -2.829769
 Dimer: F0       0.205966
 Dimer: FN       0.114062

 Dimer: Trial Rotation
 Dimer: Gam      0.044659
 Dimer: FN1      0.113896

  FORCES: max atom, RMS     0.113903    0.092111
  FORCE total and by dimension    0.205966    0.096971
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    1.96: CPU time    2.00


----------------------------------------- Iteration   17(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.29

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819284E+02  (-0.5994308E-02)
 number of electron   36.9999997 magnetization 
 augmentation part    10.5947552 magnetization 

 Broyden mixing:
  rms(total) = 0.23197E-02    rms(broyden)= 0.22622E-02
  rms(prec ) = 0.49490E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33492078
  -1/2 Hartree   DENC   =      -124.87354939
  -V(xc)+E(xc)   XCENC  =       -64.94863171
  PAW double counting   =      2180.88519127    -2030.29669758
  entropy T*S    EENTRO =        -0.06023884
  eigenvalues    EBANDS =       232.45277025
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19283540 eV

  energy without entropy =      -38.13259656  energy(sigma->0) =      -38.17275579


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.28: CPU time    0.29
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.36: CPU time    0.37

 eigenvalue-minimisations  :   274
 total energy-change (2. order) :-0.8644103E-04  (-0.9891157E-04)
 number of electron   36.9999997 magnetization 
 augmentation part    10.5956698 magnetization 

 Broyden mixing:
  rms(total) = 0.19143E-02    rms(broyden)= 0.19079E-02
  rms(prec ) = 0.46491E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6855
  0.6855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33492078
  -1/2 Hartree   DENC   =      -124.86815877
  -V(xc)+E(xc)   XCENC  =       -64.94856164
  PAW double counting   =      2180.84915557    -2030.25903957
  entropy T*S    EENTRO =        -0.06029925
  eigenvalues    EBANDS =       232.44566124
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19292184 eV

  energy without entropy =      -38.13262259  energy(sigma->0) =      -38.17282209


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.34

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.4789088E-05  (-0.2221555E-05)
 number of electron   36.9999997 magnetization 
 augmentation part    10.5956463 magnetization 

 Broyden mixing:
  rms(total) = 0.14548E-02    rms(broyden)= 0.14530E-02
  rms(prec ) = 0.33965E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  0.6170  0.9687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33492078
  -1/2 Hartree   DENC   =      -124.87029720
  -V(xc)+E(xc)   XCENC  =       -64.94850212
  PAW double counting   =      2180.83915293    -2030.24835539
  entropy T*S    EENTRO =        -0.06026263
  eigenvalues    EBANDS =       232.44702677
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19291705 eV

  energy without entropy =      -38.13265442  energy(sigma->0) =      -38.17282951


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.29: CPU time    0.29
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.36: CPU time    0.38

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.2001799E-05  (-0.9589709E-06)
 number of electron   36.9999997 magnetization 
 augmentation part    10.5956410 magnetization 

 Broyden mixing:
  rms(total) = 0.12000E-02    rms(broyden)= 0.11980E-02
  rms(prec ) = 0.29509E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1866
  2.4095  0.8628  0.2874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33492078
  -1/2 Hartree   DENC   =      -124.87183657
  -V(xc)+E(xc)   XCENC  =       -64.94847087
  PAW double counting   =      2180.83226239    -2030.24097714
  entropy T*S    EENTRO =        -0.06031190
  eigenvalues    EBANDS =       232.44809846
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19291505 eV

  energy without entropy =      -38.13260315  energy(sigma->0) =      -38.17281108


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.29

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.2917689E-05  (-0.1723290E-05)
 number of electron   36.9999997 magnetization 
 augmentation part    10.5955810 magnetization 

 Broyden mixing:
  rms(total) = 0.28920E-03    rms(broyden)= 0.28585E-03
  rms(prec ) = 0.95717E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0287
  2.4305  0.2830  0.7543  0.6470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33492078
  -1/2 Hartree   DENC   =      -124.87700296
  -V(xc)+E(xc)   XCENC  =       -64.94835302
  PAW double counting   =      2180.80237564    -2030.20899483
  entropy T*S    EENTRO =        -0.06027506
  eigenvalues    EBANDS =       232.45101751
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19291213 eV

  energy without entropy =      -38.13263707  energy(sigma->0) =      -38.17282044


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.34

 eigenvalue-minimisations  :   242
 total energy-change (2. order) : 0.8768369E-07  (-0.1552256E-06)
 number of electron   36.9999997 magnetization 
 augmentation part    10.5955781 magnetization 

 Broyden mixing:
  rms(total) = 0.23372E-03    rms(broyden)= 0.23236E-03
  rms(prec ) = 0.76514E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9821
  2.4012  0.9619  0.9619  0.3078  0.2778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33492078
  -1/2 Hartree   DENC   =      -124.87689069
  -V(xc)+E(xc)   XCENC  =       -64.94835132
  PAW double counting   =      2180.80096681    -2030.20754129
  entropy T*S    EENTRO =        -0.06029923
  eigenvalues    EBANDS =       232.45088310
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19291204 eV

  energy without entropy =      -38.13261281  energy(sigma->0) =      -38.17281230


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.29: CPU time    0.29

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.1903526E-06  (-0.5134332E-07)
 number of electron   36.9999997 magnetization 
 augmentation part    10.5955871 magnetization 

 Broyden mixing:
  rms(total) = 0.76623E-04    rms(broyden)= 0.75807E-04
  rms(prec ) = 0.18935E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0572
  2.3741  1.2769  1.2769  0.8439  0.2741  0.2975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33492078
  -1/2 Hartree   DENC   =      -124.87630116
  -V(xc)+E(xc)   XCENC  =       -64.94835393
  PAW double counting   =      2180.80064551    -2030.20723160
  entropy T*S    EENTRO =        -0.06028611
  eigenvalues    EBANDS =       232.45029485
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19291185 eV

  energy without entropy =      -38.13262575  energy(sigma->0) =      -38.17281648


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   8)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.13: CPU time    0.14
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.19: CPU time    0.20

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.1740544E-07  (-0.1406208E-07)
 number of electron   36.9999997 magnetization 
 augmentation part    10.5955871 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.33492078
  -1/2 Hartree   DENC   =      -124.87603798
  -V(xc)+E(xc)   XCENC  =       -64.94835597
  PAW double counting   =      2180.80141214    -2030.20797598
  entropy T*S    EENTRO =        -0.06028784
  eigenvalues    EBANDS =       232.45001322
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19291184 eV

  energy without entropy =      -38.13262399  energy(sigma->0) =      -38.17281589


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1057       2 -48.2390       3 -48.2390       4 -48.2390       5 -30.2104



 E-fermi :  11.6688     XC(G=0): -14.0578     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8824      2.00000
      2       2.7528      2.00000
      3       3.7598      2.00000
      4       3.7600      2.00000
      5       4.6842      2.00000
      6       5.1911      2.00000
      7       5.1912      2.00000
      8       6.1468      2.00000
      9       6.6512      2.00000
     10       6.8484      2.00000
     11       6.8487      2.00000
     12       7.3248      2.00000
     13       7.3254      2.00000
     14       8.6802      2.00000
     15       8.6805      2.00000
     16       8.8882      2.00000
     17       9.7854      2.00000
     18       9.7855      2.00000
     19      11.6928      0.79786
     20      11.6931      0.79599
     21      11.7991      0.11625
     22      12.3443     -0.00002

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3750      2.00000
      2       2.6820      2.00000
      3       3.6014      2.00000
      4       3.8838      2.00000
      5       4.3208      2.00000
      6       5.1053      2.00000
      7       5.1558      2.00000
      8       5.5062      2.00000
      9       6.5347      2.00000
     10       6.8610      2.00000
     11       6.9060      2.00000
     12       7.3344      2.00000
     13       7.3892      2.00000
     14       8.4796      2.00000
     15       8.4879      2.00000
     16       8.8332      2.00000
     17       9.6472      2.00000
     18       9.6628      2.00000
     19      11.7103      0.65651
     20      11.8068      0.08735
     21      11.8293      0.01861
     22      13.9668      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3753      2.00000
      2       2.6821      2.00000
      3       3.6014      2.00000
      4       3.8838      2.00000
      5       4.3211      2.00000
      6       5.1053      2.00000
      7       5.1559      2.00000
      8       5.5066      2.00000
      9       6.5349      2.00000
     10       6.8609      2.00000
     11       6.9058      2.00000
     12       7.3345      2.00000
     13       7.3892      2.00000
     14       8.4796      2.00000
     15       8.4876      2.00000
     16       8.8331      2.00000
     17       9.6473      2.00000
     18       9.6628      2.00000
     19      11.7102      0.65773
     20      11.8068      0.08731
     21      11.8292      0.01873
     22      13.9662      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3755      2.00000
      2       2.6821      2.00000
      3       3.6013      2.00000
      4       3.8838      2.00000
      5       4.3213      2.00000
      6       5.1053      2.00000
      7       5.1560      2.00000
      8       5.5068      2.00000
      9       6.5346      2.00000
     10       6.8608      2.00000
     11       6.9061      2.00000
     12       7.3341      2.00000
     13       7.3895      2.00000
     14       8.4797      2.00000
     15       8.4881      2.00000
     16       8.8331      2.00000
     17       9.6475      2.00000
     18       9.6628      2.00000
     19      11.7102      0.65741
     20      11.8067      0.08746
     21      11.8292      0.01880
     22      13.9659      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.208  -0.022   0.024  -0.022   0.000  -0.462   0.003  -0.003
 -0.022  -4.208  -0.012  -0.022   0.021   0.003  -0.462   0.002
  0.024  -0.012  -4.167  -0.012   0.000  -0.003   0.002  -0.467
 -0.022  -0.022  -0.012  -4.208  -0.021   0.003   0.003   0.002
  0.000   0.021   0.000  -0.021  -4.167   0.000  -0.003   0.000
 -0.462   0.003  -0.003   0.003   0.000   0.281   0.000   0.000
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.003   0.002  -0.467   0.002   0.000   0.000   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.002   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.002   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.020   0.025  -0.020   0.000   0.413   0.012  -0.027   0.012   0.000  -0.008   0.015  -0.007  -0.006  -0.007   0.002
 -0.020   1.528  -0.012  -0.020   0.021   0.012   0.413   0.013   0.012  -0.023  -0.008   0.015  -0.007  -0.007  -0.006   0.002
  0.025  -0.012   1.687  -0.012   0.000  -0.024   0.012   0.187   0.012   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.020  -0.020  -0.012   1.528  -0.021   0.012   0.012   0.013   0.413   0.023  -0.008   0.015  -0.006  -0.007  -0.007   0.001
  0.000   0.021   0.000  -0.021   1.687   0.000  -0.021   0.000   0.021   0.187   0.000   0.000  -0.006   0.000   0.006  -0.002
  0.413   0.012  -0.024   0.012   0.000   0.421  -0.001   0.021   0.000   0.000   0.015  -0.010  -0.010   0.002  -0.010   0.001
  0.012   0.413   0.012   0.012  -0.021  -0.001   0.421  -0.010  -0.001   0.018   0.015  -0.010  -0.010  -0.010   0.002   0.001
 -0.027   0.013   0.187   0.013   0.000   0.021  -0.010   0.415  -0.010   0.000   0.000   0.000   0.002  -0.004   0.002   0.000
  0.012   0.012   0.012   0.413   0.021   0.000  -0.001  -0.010   0.421  -0.018   0.015  -0.010   0.002  -0.010  -0.010   0.000
  0.000  -0.023   0.000   0.023   0.187   0.000   0.018   0.000  -0.018   0.415   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.008  -0.008   0.000  -0.008   0.000   0.015   0.015   0.000   0.015   0.000   1.250  -0.407  -0.016  -0.016  -0.016   0.001
  0.015   0.015   0.000   0.015   0.000  -0.010  -0.010   0.000  -0.010   0.000  -0.407   0.173   0.002   0.002   0.002   0.000
 -0.007  -0.007  -0.003  -0.006  -0.006  -0.010  -0.010   0.002   0.002   0.004  -0.016   0.002   0.284  -0.004  -0.004  -0.015
 -0.006  -0.007   0.006  -0.007   0.000   0.002  -0.010  -0.004  -0.010   0.000  -0.016   0.002  -0.004   0.284  -0.004   0.000
 -0.007  -0.006  -0.003  -0.007   0.006  -0.010   0.002   0.002  -0.010  -0.004  -0.016   0.002  -0.004  -0.004   0.284   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.17
    FORCOR:  VPU time    0.05: CPU time    0.05
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.3074158E-03[ 0.370E-04, 0.578E-03]  d Energy = 0.3075833E-03-0.168E-06
 d Force = 0.2741865E-01[ 0.238E-01, 0.310E-01]  d Ewald  = 0.2741797E-01 0.680E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.192912 eV

  energy  without entropy=      -38.132624  energy(sigma->0) =      -38.172816


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.43   -939.46   -939.45    -17.07    -17.04    -17.06
  Hartree     41.63     41.62     41.63     -2.96     -2.95     -2.96
  E(xc)     -170.96   -170.96   -170.96      0.12      0.11      0.12
  Local      140.44    140.46    140.45     16.52     16.49     16.51
  n-local    -36.15    -36.15    -36.15     -0.66     -0.66     -0.66
  augment    156.11    156.11    156.11      0.22      0.22      0.22
  Kinetic    489.11    489.11    489.11      0.71      0.70      0.70
  -------------------------------------------------------------------------------------
  Total       11.35     11.34     11.34     -3.13     -3.13     -3.13
  in kB      320.25    320.11    320.09    -88.45    -88.28    -88.42
  external pressure =      320.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.615E+01 -.615E+01 -.610E+01   0.582E+01 0.581E+01 0.577E+01   0.227E+00 0.225E+00 0.225E+00   0.199E-03 0.224E-03 0.247E-03
   0.376E+00 0.376E+01 0.370E+01   -.174E+01 -.298E+01 -.293E+01   0.138E+01 -.763E+00 -.760E+00   0.188E-03 -.533E-04 -.598E-04
   0.376E+01 0.316E+00 0.373E+01   -.299E+01 -.168E+01 -.295E+01   -.764E+00 0.138E+01 -.762E+00   -.588E-04 0.243E-03 -.601E-04
   0.374E+01 0.377E+01 0.384E+00   -.296E+01 -.300E+01 -.175E+01   -.762E+00 -.763E+00 0.138E+01   -.436E-04 -.442E-04 0.253E-03
   -.157E+01 -.154E+01 -.155E+01   0.188E+01 0.184E+01 0.185E+01   -.237E+00 -.233E+00 -.234E+00   0.313E-04 -.235E-04 -.201E-04
 -----------------------------------------------------------------------------------------------
   0.159E+00 0.154E+00 0.154E+00   -.266E-14 0.311E-14 0.888E-15   -.159E+00 -.154E+00 -.154E+00   0.316E-03 0.346E-03 0.360E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.106506     -0.108049     -0.109934
      0.41910      2.42491      2.42478         0.012470      0.012559      0.016793
      2.42503      0.41890      2.42485         0.010349      0.019983      0.012876
      2.42490      2.42491      0.41903         0.013866      0.011092      0.014571
      1.80174      1.80198      1.80203         0.069820      0.064414      0.065695
 -----------------------------------------------------------------------------------
    total drift:                                0.000656      0.000670      0.000695


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    4 Rot    1

 Dimer: Rotation
 Dimer: FN2    -23.257652
 Dimer: Th       0.140291

 Dimer: Projection
 Dimer: N*F0  -0.1158592093727228     
 Dimer: F0sq   4.2421939095995249E-002
 Dimer: Feffsq    4.2421939095995249E-002
 
 Dimer: FN < FNMax

  FORCES: max atom, RMS     0.113399    0.092111
  FORCE total and by dimension    0.205966    0.097070
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      1.228100


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.84: CPU time    2.96


----------------------------------------- Iteration   18(   1)  ---------------------------------------


    POTLOK:  VPU time    0.05: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.03
    EDDAV :  VPU time    0.20: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.29: CPU time    0.35

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819263E+02  (-0.6350561E-02)
 number of electron   37.0000004 magnetization 
 augmentation part    10.5957505 magnetization 

 Broyden mixing:
  rms(total) = 0.21748E-02    rms(broyden)= 0.21115E-02
  rms(prec ) = 0.45481E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.30380139
  -1/2 Hartree   DENC   =      -124.91723955
  -V(xc)+E(xc)   XCENC  =       -64.94848574
  PAW double counting   =      2180.80159921    -2030.20813067
  entropy T*S    EENTRO =        -0.06016705
  eigenvalues    EBANDS =       232.46035772
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19262608 eV

  energy without entropy =      -38.13245903  energy(sigma->0) =      -38.17257040


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.30
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.38

 eigenvalue-minimisations  :   274
 total energy-change (2. order) :-0.8876513E-04  (-0.9867939E-04)
 number of electron   37.0000004 magnetization 
 augmentation part    10.5952574 magnetization 

 Broyden mixing:
  rms(total) = 0.19371E-02    rms(broyden)= 0.19306E-02
  rms(prec ) = 0.47329E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6101
  0.6101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.30380139
  -1/2 Hartree   DENC   =      -124.91975469
  -V(xc)+E(xc)   XCENC  =       -64.94853321
  PAW double counting   =      2180.84431987    -2030.25227697
  entropy T*S    EENTRO =        -0.06014198
  eigenvalues    EBANDS =       232.46423215
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19271484 eV

  energy without entropy =      -38.13257286  energy(sigma->0) =      -38.17266752


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.33

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.5043960E-05  (-0.1948320E-05)
 number of electron   37.0000004 magnetization 
 augmentation part    10.5952575 magnetization 

 Broyden mixing:
  rms(total) = 0.14776E-02    rms(broyden)= 0.14764E-02
  rms(prec ) = 0.34182E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8212
  0.8212  0.8212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.30380139
  -1/2 Hartree   DENC   =      -124.91864050
  -V(xc)+E(xc)   XCENC  =       -64.94857560
  PAW double counting   =      2180.85370926    -2030.26224131
  entropy T*S    EENTRO =        -0.06016180
  eigenvalues    EBANDS =       232.46376017
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19270980 eV

  energy without entropy =      -38.13254800  energy(sigma->0) =      -38.17265587


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.30: CPU time    0.31
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.37: CPU time    0.39

 eigenvalue-minimisations  :   288
 total energy-change (2. order) : 0.2245602E-05  (-0.1062652E-05)
 number of electron   37.0000004 magnetization 
 augmentation part    10.5952461 magnetization 

 Broyden mixing:
  rms(total) = 0.12752E-02    rms(broyden)= 0.12735E-02
  rms(prec ) = 0.32678E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2013
  2.4652  0.8474  0.2912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.30380139
  -1/2 Hartree   DENC   =      -124.91761996
  -V(xc)+E(xc)   XCENC  =       -64.94860110
  PAW double counting   =      2180.86160958    -2030.27065738
  entropy T*S    EENTRO =        -0.06012812
  eigenvalues    EBANDS =       232.46324945
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19270755 eV

  energy without entropy =      -38.13257944  energy(sigma->0) =      -38.17266485


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.29

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.3323979E-05  (-0.2313011E-05)
 number of electron   37.0000004 magnetization 
 augmentation part    10.5952658 magnetization 

 Broyden mixing:
  rms(total) = 0.29989E-03    rms(broyden)= 0.29589E-03
  rms(prec ) = 0.93662E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0561
  2.4551  0.7404  0.7404  0.2887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.30380139
  -1/2 Hartree   DENC   =      -124.91411706
  -V(xc)+E(xc)   XCENC  =       -64.94869397
  PAW double counting   =      2180.89441167    -2030.30560353
  entropy T*S    EENTRO =        -0.06016019
  eigenvalues    EBANDS =       232.46201887
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19270423 eV

  energy without entropy =      -38.13254404  energy(sigma->0) =      -38.17265083


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.33

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1527675E-06  (-0.1593059E-06)
 number of electron   37.0000004 magnetization 
 augmentation part    10.5952569 magnetization 

 Broyden mixing:
  rms(total) = 0.24726E-03    rms(broyden)= 0.24621E-03
  rms(prec ) = 0.77412E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9683
  2.4027  0.9208  0.9208  0.3153  0.2817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.30380139
  -1/2 Hartree   DENC   =      -124.91427825
  -V(xc)+E(xc)   XCENC  =       -64.94869231
  PAW double counting   =      2180.89439900    -2030.30556164
  entropy T*S    EENTRO =        -0.06013680
  eigenvalues    EBANDS =       232.46212594
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19270408 eV

  energy without entropy =      -38.13256728  energy(sigma->0) =      -38.17265848


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.15: CPU time    0.16
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.23: CPU time    0.25

 eigenvalue-minimisations  :   132
 total energy-change (2. order) : 0.1999529E-06  (-0.3860114E-07)
 number of electron   37.0000004 magnetization 
 augmentation part    10.5952541 magnetization 

 Broyden mixing:
  rms(total) = 0.94478E-04    rms(broyden)= 0.93757E-04
  rms(prec ) = 0.23225E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0572
  2.3877  1.2840  1.2840  0.8125  0.2764  0.2983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.30380139
  -1/2 Hartree   DENC   =      -124.91457139
  -V(xc)+E(xc)   XCENC  =       -64.94868967
  PAW double counting   =      2180.89364878    -2030.30476073
  entropy T*S    EENTRO =        -0.06015091
  eigenvalues    EBANDS =       232.46238007
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19270388 eV

  energy without entropy =      -38.13255297  energy(sigma->0) =      -38.17265357


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   8)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.12: CPU time    0.13
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.17: CPU time    0.19

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.1497709E-07  (-0.2468087E-07)
 number of electron   37.0000004 magnetization 
 augmentation part    10.5952541 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.30380139
  -1/2 Hartree   DENC   =      -124.91458949
  -V(xc)+E(xc)   XCENC  =       -64.94869009
  PAW double counting   =      2180.89359711    -2030.30474553
  entropy T*S    EENTRO =        -0.06014870
  eigenvalues    EBANDS =       232.46243284
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19270386 eV

  energy without entropy =      -38.13255517  energy(sigma->0) =      -38.17265430


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1055       2 -48.2390       3 -48.2390       4 -48.2390       5 -30.1887



 E-fermi :  11.6688     XC(G=0): -14.0578     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8736      2.00000
      2       2.7530      2.00000
      3       3.7595      2.00000
      4       3.7595      2.00000
      5       4.6825      2.00000
      6       5.1901      2.00000
      7       5.1901      2.00000
      8       6.1444      2.00000
      9       6.6490      2.00000
     10       6.8437      2.00000
     11       6.8438      2.00000
     12       7.3317      2.00000
     13       7.3319      2.00000
     14       8.6790      2.00000
     15       8.6791      2.00000
     16       8.8897      2.00000
     17       9.7892      2.00000
     18       9.7892      2.00000
     19      11.6926      0.80018
     20      11.6926      0.80014
     21      11.8017      0.10639
     22      12.3408     -0.00002

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3653      2.00000
      2       2.6850      2.00000
      3       3.6010      2.00000
      4       3.8841      2.00000
      5       4.3214      2.00000
      6       5.1043      2.00000
      7       5.1556      2.00000
      8       5.4963      2.00000
      9       6.5349      2.00000
     10       6.8565      2.00000
     11       6.9010      2.00000
     12       7.3403      2.00000
     13       7.3957      2.00000
     14       8.4777      2.00000
     15       8.4845      2.00000
     16       8.8347      2.00000
     17       9.6480      2.00000
     18       9.6663      2.00000
     19      11.7104      0.65639
     20      11.8059      0.09067
     21      11.8299      0.01733
     22      13.9642      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3653      2.00000
      2       2.6850      2.00000
      3       3.6010      2.00000
      4       3.8841      2.00000
      5       4.3214      2.00000
      6       5.1043      2.00000
      7       5.1556      2.00000
      8       5.4963      2.00000
      9       6.5349      2.00000
     10       6.8565      2.00000
     11       6.9009      2.00000
     12       7.3404      2.00000
     13       7.3956      2.00000
     14       8.4777      2.00000
     15       8.4843      2.00000
     16       8.8347      2.00000
     17       9.6479      2.00000
     18       9.6663      2.00000
     19      11.7104      0.65653
     20      11.8059      0.09065
     21      11.8299      0.01732
     22      13.9642      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3653      2.00000
      2       2.6850      2.00000
      3       3.6010      2.00000
      4       3.8841      2.00000
      5       4.3214      2.00000
      6       5.1043      2.00000
      7       5.1556      2.00000
      8       5.4963      2.00000
      9       6.5349      2.00000
     10       6.8565      2.00000
     11       6.9010      2.00000
     12       7.3403      2.00000
     13       7.3957      2.00000
     14       8.4777      2.00000
     15       8.4844      2.00000
     16       8.8347      2.00000
     17       9.6480      2.00000
     18       9.6663      2.00000
     19      11.7104      0.65647
     20      11.8059      0.09064
     21      11.8299      0.01733
     22      13.9642      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.208  -0.022   0.025  -0.022   0.000  -0.462   0.003  -0.004
 -0.022  -4.208  -0.012  -0.022   0.021   0.003  -0.462   0.002
  0.025  -0.012  -4.167  -0.012   0.000  -0.004   0.002  -0.467
 -0.022  -0.022  -0.012  -4.208  -0.021   0.003   0.003   0.002
  0.000   0.021   0.000  -0.021  -4.167   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.000
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.000   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.002   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.002   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.529  -0.020   0.025  -0.020   0.000   0.413   0.012  -0.027   0.012   0.000  -0.008   0.016  -0.008  -0.006  -0.008   0.002
 -0.020   1.529  -0.013  -0.020   0.022   0.012   0.413   0.014   0.012  -0.024  -0.008   0.016  -0.008  -0.008  -0.006   0.002
  0.025  -0.013   1.687  -0.013   0.000  -0.024   0.012   0.188   0.012   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.020  -0.020  -0.013   1.529  -0.022   0.012   0.012   0.014   0.413   0.024  -0.008   0.016  -0.006  -0.008  -0.008   0.001
  0.000   0.022   0.000  -0.022   1.687   0.000  -0.021   0.000   0.021   0.188   0.000   0.000  -0.006   0.000   0.006  -0.002
  0.413   0.012  -0.024   0.012   0.000   0.421   0.000   0.021   0.000   0.000   0.015  -0.010  -0.011   0.002  -0.011   0.001
  0.012   0.413   0.012   0.012  -0.021   0.000   0.421  -0.011   0.000   0.018   0.015  -0.010  -0.011  -0.011   0.002   0.001
 -0.027   0.014   0.188   0.014   0.000   0.021  -0.011   0.415  -0.011   0.000   0.000   0.000   0.002  -0.005   0.002   0.000
  0.012   0.012   0.012   0.413   0.021   0.000   0.000  -0.011   0.421  -0.018   0.015  -0.010   0.002  -0.011  -0.011   0.000
  0.000  -0.024   0.000   0.024   0.188   0.000   0.018   0.000  -0.018   0.415   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.008  -0.008   0.000  -0.008   0.000   0.015   0.015   0.000   0.015   0.000   1.250  -0.408  -0.017  -0.017  -0.017   0.001
  0.016   0.016   0.000   0.016   0.000  -0.010  -0.010   0.000  -0.010   0.000  -0.408   0.173   0.002   0.002   0.002   0.000
 -0.008  -0.008  -0.003  -0.006  -0.006  -0.011  -0.011   0.002   0.002   0.004  -0.017   0.002   0.284  -0.004  -0.004  -0.015
 -0.006  -0.008   0.006  -0.008   0.000   0.002  -0.011  -0.005  -0.011   0.000  -0.017   0.002  -0.004   0.284  -0.004   0.000
 -0.008  -0.006  -0.003  -0.008   0.006  -0.011   0.002   0.002  -0.011  -0.004  -0.017   0.002  -0.004  -0.004   0.284   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.23
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.2084531E-03[-0.433E-03, 0.160E-04]  d Energy =-0.2079729E-03-0.480E-06
 d Force =-0.3112000E-01[-0.343E-01,-0.279E-01]  d Ewald  =-0.3111940E-01-0.607E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.192704 eV

  energy  without entropy=      -38.132555  energy(sigma->0) =      -38.172654


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.43   -939.44   -939.44    -17.07    -17.07    -17.07
  Hartree     41.64     41.64     41.64     -2.96     -2.96     -2.96
  E(xc)     -170.97   -170.97   -170.97      0.11      0.11      0.11
  Local      140.42    140.42    140.42     16.52     16.52     16.52
  n-local    -36.12    -36.12    -36.12     -0.67     -0.67     -0.67
  augment    156.11    156.11    156.11      0.22      0.22      0.22
  Kinetic    489.10    489.10    489.10      0.71      0.71      0.71
  -------------------------------------------------------------------------------------
  Total       11.36     11.36     11.36     -3.13     -3.13     -3.13
  in kB      320.50    320.49    320.50    -88.22    -88.22    -88.22
  external pressure =      320.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.668E+01 -.669E+01 -.668E+01   0.636E+01 0.637E+01 0.636E+01   0.241E+00 0.241E+00 0.241E+00   -.229E-03 -.250E-03 -.275E-03
   -.324E+00 0.433E+01 0.433E+01   -.996E+00 -.358E+01 -.358E+01   0.140E+01 -.779E+00 -.779E+00   -.281E-03 0.755E-04 0.938E-04
   0.432E+01 -.340E+00 0.433E+01   -.357E+01 -.978E+00 -.358E+01   -.779E+00 0.140E+01 -.780E+00   0.805E-04 -.330E-03 0.109E-03
   0.432E+01 0.434E+01 -.335E+00   -.357E+01 -.359E+01 -.984E+00   -.779E+00 -.780E+00 0.140E+01   0.696E-04 0.891E-04 -.342E-03
   -.149E+01 -.149E+01 -.149E+01   0.178E+01 0.178E+01 0.178E+01   -.231E+00 -.231E+00 -.231E+00   -.164E-04 0.248E-04 0.156E-04
 -----------------------------------------------------------------------------------------------
   0.152E+00 0.152E+00 0.152E+00   0.666E-15 0.888E-15 0.444E-15   -.152E+00 -.151E+00 -.152E+00   -.376E-03 -.390E-03 -.399E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.076745     -0.076638     -0.076754
      0.41867      2.42643      2.42642         0.076513     -0.029219     -0.028965
      2.42643      0.41862      2.42645        -0.029097      0.078045     -0.029784
      2.42643      2.42645      0.41863        -0.028959     -0.029872      0.077606
      1.80148      1.80148      1.80147         0.058288      0.057684      0.057897
 -----------------------------------------------------------------------------------
    total drift:                                0.000069      0.000056      0.000060


--------------------------------------------------------------------------------------------------------


 Dimer: Projection
 Dimer: N*F0  -0.1019919984727029     
 Dimer: F0sq   3.3202467256928969E-002
 Dimer: Feffsq    3.3202467256928960E-002
 
  FORCES: max atom, RMS     0.099754    0.081489
  FORCE total and by dimension    0.182215    0.086322
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature      3.159940
 OPT: CG step_size      0.037216


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.75: CPU time    3.02


----------------------------------------- Iteration   19(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.18: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.26: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3818969E+02  (-0.9610664E-01)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5942037 magnetization 

 Broyden mixing:
  rms(total) = 0.13228E-01    rms(broyden)= 0.13006E-01
  rms(prec ) = 0.29549E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11535217
  -1/2 Hartree   DENC   =      -125.01018319
  -V(xc)+E(xc)   XCENC  =       -64.94408697
  PAW double counting   =      2180.89335271    -2030.30453460
  entropy T*S    EENTRO =        -0.05915410
  eigenvalues    EBANDS =       232.36702893
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.18968803 eV

  energy without entropy =      -38.13053393  energy(sigma->0) =      -38.16997000


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.32

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1942268E-02  (-0.2001889E-02)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5959029 magnetization 

 Broyden mixing:
  rms(total) = 0.14723E-01    rms(broyden)= 0.14675E-01
  rms(prec ) = 0.42814E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4319
  0.4319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11535217
  -1/2 Hartree   DENC   =      -125.00622733
  -V(xc)+E(xc)   XCENC  =       -64.94341926
  PAW double counting   =      2181.12462003    -2030.53777305
  entropy T*S    EENTRO =        -0.06053144
  eigenvalues    EBANDS =       232.36381156
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19163030 eV

  energy without entropy =      -38.13109886  energy(sigma->0) =      -38.17145315


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.1813478E-03  (-0.1259603E-03)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5958746 magnetization 

 Broyden mixing:
  rms(total) = 0.86951E-02    rms(broyden)= 0.86518E-02
  rms(prec ) = 0.20181E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8562
  0.2815  1.4309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11535217
  -1/2 Hartree   DENC   =      -125.00635657
  -V(xc)+E(xc)   XCENC  =       -64.94328072
  PAW double counting   =      2181.15338866    -2030.56655664
  entropy T*S    EENTRO =        -0.05959535
  eigenvalues    EBANDS =       232.36306248
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19144895 eV

  energy without entropy =      -38.13185360  energy(sigma->0) =      -38.17158383


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.34

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1328683E-03  (-0.3111581E-04)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5957047 magnetization 

 Broyden mixing:
  rms(total) = 0.36631E-02    rms(broyden)= 0.36566E-02
  rms(prec ) = 0.79896E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1988
  2.3999  0.9266  0.2699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11535217
  -1/2 Hartree   DENC   =      -125.01666206
  -V(xc)+E(xc)   XCENC  =       -64.94279167
  PAW double counting   =      2181.27102386    -2030.68515000
  entropy T*S    EENTRO =        -0.06002943
  eigenvalues    EBANDS =       232.37440403
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19131608 eV

  energy without entropy =      -38.13128665  energy(sigma->0) =      -38.17130627


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.32

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.7830857E-05  (-0.1010969E-04)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5955505 magnetization 

 Broyden mixing:
  rms(total) = 0.84642E-03    rms(broyden)= 0.84031E-03
  rms(prec ) = 0.19268E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2868
  2.3600  0.2695  1.4482  1.0693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11535217
  -1/2 Hartree   DENC   =      -125.02175520
  -V(xc)+E(xc)   XCENC  =       -64.94242626
  PAW double counting   =      2181.35444681    -2030.76913716
  entropy T*S    EENTRO =        -0.05995405
  eigenvalues    EBANDS =       232.37962842
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130825 eV

  energy without entropy =      -38.13135420  energy(sigma->0) =      -38.17132357


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.21: CPU time    0.22
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.30

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.1235435E-05  (-0.1021304E-05)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5955884 magnetization 

 Broyden mixing:
  rms(total) = 0.49087E-03    rms(broyden)= 0.48936E-03
  rms(prec ) = 0.14533E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2305
  2.4670  1.7138  0.2695  1.0565  0.6455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11535217
  -1/2 Hartree   DENC   =      -125.01917321
  -V(xc)+E(xc)   XCENC  =       -64.94244753
  PAW double counting   =      2181.35589405    -2030.77069019
  entropy T*S    EENTRO =        -0.05995514
  eigenvalues    EBANDS =       232.37717582
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130701 eV

  energy without entropy =      -38.13135187  energy(sigma->0) =      -38.17132197


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1018506E-06  (-0.3452320E-06)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956025 magnetization 

 Broyden mixing:
  rms(total) = 0.30284E-03    rms(broyden)= 0.30022E-03
  rms(prec ) = 0.90410E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1531
  2.5863  1.7296  1.1240  0.9021  0.2695  0.3072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11535217
  -1/2 Hartree   DENC   =      -125.01891587
  -V(xc)+E(xc)   XCENC  =       -64.94244435
  PAW double counting   =      2181.35891451    -2030.77372835
  entropy T*S    EENTRO =        -0.05994895
  eigenvalues    EBANDS =       232.37692690
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130691 eV

  energy without entropy =      -38.13135797  energy(sigma->0) =      -38.17132393


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   8)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.17: CPU time    0.18
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.23: CPU time    0.25

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.7467899E-07  (-0.7943835E-07)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956025 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11535217
  -1/2 Hartree   DENC   =      -125.01907872
  -V(xc)+E(xc)   XCENC  =       -64.94243819
  PAW double counting   =      2181.36273245    -2030.77755359
  entropy T*S    EENTRO =        -0.05994697
  eigenvalues    EBANDS =       232.37708899
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130684 eV

  energy without entropy =      -38.13135986  energy(sigma->0) =      -38.17132451


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1180       2 -48.2363       3 -48.2362       4 -48.2362       5 -30.2159



 E-fermi :  11.6677     XC(G=0): -14.0571     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8798      2.00000
      2       2.7515      2.00000
      3       3.7593      2.00000
      4       3.7593      2.00000
      5       4.6949      2.00000
      6       5.1860      2.00000
      7       5.1860      2.00000
      8       6.1222      2.00000
      9       6.6119      2.00000
     10       6.8427      2.00000
     11       6.8429      2.00000
     12       7.3370      2.00000
     13       7.3374      2.00000
     14       8.6708      2.00000
     15       8.6709      2.00000
     16       8.8929      2.00000
     17       9.7900      2.00000
     18       9.7901      2.00000
     19      11.6898      0.81375
     20      11.6899      0.81296
     21      11.8019      0.10123
     22      12.3853      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3761      2.00000
      2       2.6834      2.00000
      3       3.6069      2.00000
      4       3.8805      2.00000
      5       4.3254      2.00000
      6       5.0970      2.00000
      7       5.1501      2.00000
      8       5.4697      2.00000
      9       6.5345      2.00000
     10       6.8644      2.00000
     11       6.8981      2.00000
     12       7.3438      2.00000
     13       7.3956      2.00000
     14       8.4784      2.00000
     15       8.4811      2.00000
     16       8.8414      2.00000
     17       9.6500      2.00000
     18       9.6635      2.00000
     19      11.7102      0.64894
     20      11.8053      0.08870
     21      11.8279      0.01934
     22      13.9569      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3761      2.00000
      2       2.6835      2.00000
      3       3.6069      2.00000
      4       3.8805      2.00000
      5       4.3255      2.00000
      6       5.0970      2.00000
      7       5.1502      2.00000
      8       5.4698      2.00000
      9       6.5347      2.00000
     10       6.8644      2.00000
     11       6.8979      2.00000
     12       7.3440      2.00000
     13       7.3955      2.00000
     14       8.4784      2.00000
     15       8.4808      2.00000
     16       8.8413      2.00000
     17       9.6500      2.00000
     18       9.6634      2.00000
     19      11.7101      0.64959
     20      11.8053      0.08859
     21      11.8279      0.01940
     22      13.9567      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3761      2.00000
      2       2.6835      2.00000
      3       3.6069      2.00000
      4       3.8805      2.00000
      5       4.3255      2.00000
      6       5.0970      2.00000
      7       5.1502      2.00000
      8       5.4698      2.00000
      9       6.5346      2.00000
     10       6.8644      2.00000
     11       6.8980      2.00000
     12       7.3439      2.00000
     13       7.3956      2.00000
     14       8.4784      2.00000
     15       8.4809      2.00000
     16       8.8413      2.00000
     17       9.6500      2.00000
     18       9.6634      2.00000
     19      11.7101      0.64948
     20      11.8053      0.08856
     21      11.8278      0.01945
     22      13.9567      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.213  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.213  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.172  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.213  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.172   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.021   0.000   0.415   0.013  -0.029   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.023   0.013   0.415   0.014   0.013  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.688  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.021  -0.013   1.528  -0.023   0.013   0.013   0.014   0.415   0.025  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.023   0.000  -0.023   1.688   0.000  -0.022   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.026   0.013   0.000   0.423   0.002   0.021   0.002   0.000   0.017  -0.011  -0.011   0.003  -0.011   0.001
  0.013   0.415   0.013   0.013  -0.022   0.002   0.423  -0.011   0.002   0.019   0.017  -0.011  -0.011  -0.011   0.003   0.001
 -0.029   0.014   0.188   0.014   0.000   0.021  -0.011   0.416  -0.011   0.000   0.000   0.000   0.003  -0.005   0.002   0.000
  0.013   0.013   0.013   0.415   0.022   0.002   0.002  -0.011   0.423  -0.019   0.017  -0.011   0.003  -0.011  -0.011   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.019   0.000  -0.019   0.417   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.003   0.003   0.004  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.011   0.003   0.002  -0.011  -0.004  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.1370573E-02[ 0.365E-03,-0.311E-02]  d Energy =-0.1397026E-02 0.265E-04
 d Force =-0.1883169E+00[-0.172E+00,-0.204E+00]  d Ewald  =-0.1884492E+00 0.132E-03


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191307 eV

  energy  without entropy=      -38.131360  energy(sigma->0) =      -38.171325


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.37   -939.38   -939.37    -16.98    -16.98    -16.98
  Hartree     41.67     41.67     41.67     -2.95     -2.95     -2.95
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.33    140.34    140.34     16.47     16.47     16.47
  n-local    -36.12    -36.12    -36.12     -0.66     -0.66     -0.66
  augment    156.11    156.11    156.11      0.20      0.20      0.20
  Kinetic    489.14    489.14    489.14      0.66      0.66      0.66
  -------------------------------------------------------------------------------------
  Total       11.40     11.40     11.40     -3.15     -3.15     -3.15
  in kB      321.82    321.77    321.77    -88.89    -88.84    -88.89
  external pressure =      321.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.717E+01 -.718E+01 -.717E+01   0.684E+01 0.685E+01 0.683E+01   0.332E+00 0.331E+00 0.331E+00   -.113E-02 -.108E-02 -.107E-02
   -.376E+00 0.437E+01 0.435E+01   -.983E+00 -.357E+01 -.356E+01   0.137E+01 -.793E+00 -.793E+00   -.167E-02 -.404E-03 -.404E-03
   0.436E+01 -.415E+00 0.437E+01   -.356E+01 -.941E+00 -.358E+01   -.794E+00 0.137E+01 -.794E+00   -.393E-03 -.152E-02 -.423E-03
   0.436E+01 0.438E+01 -.396E+00   -.356E+01 -.359E+01 -.961E+00   -.794E+00 -.795E+00 0.137E+01   -.400E-03 -.427E-03 -.150E-02
   -.111E+01 -.109E+01 -.109E+01   0.128E+01 0.126E+01 0.126E+01   -.172E+00 -.171E+00 -.171E+00   0.980E-04 -.383E-04 -.685E-04
 -----------------------------------------------------------------------------------------------
   0.625E-01 0.605E-01 0.607E-01   -.266E-14 0.888E-15 -.488E-14   -.589E-01 -.570E-01 -.572E-01   -.349E-02 -.348E-02 -.347E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.003861     -0.004109     -0.004712
      0.42340      2.43024      2.43020         0.008414     -0.000674      0.000436
      2.43027      0.42328      2.43028        -0.001111      0.012658     -0.002404
      2.43028      2.43031      0.42331        -0.000987     -0.002978      0.011344
      1.78117      1.78125      1.78124        -0.002455     -0.004897     -0.004664
 -----------------------------------------------------------------------------------
    total drift:                                0.000080      0.000032      0.000053


--------------------------------------------------------------------------------------------------------


 Dimer: -----------------
 Dimer: Itr    5 Rot    0

 Dimer: Central Point
 Dimer: F0      0.020711

 Dimer: Projection
 Dimer: N*F0   7.5555934479350508E-003
 Dimer: F0sq   4.2894988689515667E-004
 Dimer: Feffsq    4.2894988689515658E-004
 
  FORCES: max atom, RMS     0.012742    0.009262
  FORCE total and by dimension    0.020711    0.012045
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.78: CPU time    2.94


----------------------------------------- Iteration   20(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819136E+02  (-0.1068829E-02)
 number of electron   37.0000005 magnetization 
 augmentation part    10.5956287 magnetization 

 Broyden mixing:
  rms(total) = 0.17638E-02    rms(broyden)= 0.17415E-02
  rms(prec ) = 0.38080E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09641591
  -1/2 Hartree   DENC   =      -125.03040367
  -V(xc)+E(xc)   XCENC  =       -64.94200106
  PAW double counting   =      2181.36369481    -2030.77850971
  entropy T*S    EENTRO =        -0.05989000
  eigenvalues    EBANDS =       232.36892198
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19136217 eV

  energy without entropy =      -38.13147218  energy(sigma->0) =      -38.17139884


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.33

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.2426682E-04  (-0.2546889E-04)
 number of electron   37.0000005 magnetization 
 augmentation part    10.5956241 magnetization 

 Broyden mixing:
  rms(total) = 0.16849E-02    rms(broyden)= 0.16796E-02
  rms(prec ) = 0.47433E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5542
  0.5542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09641591
  -1/2 Hartree   DENC   =      -125.03142729
  -V(xc)+E(xc)   XCENC  =       -64.94195176
  PAW double counting   =      2181.38478870    -2030.79997716
  entropy T*S    EENTRO =        -0.06002667
  eigenvalues    EBANDS =       232.37038227
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19138644 eV

  energy without entropy =      -38.13135977  energy(sigma->0) =      -38.17137755


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.1704946E-05  (-0.1753089E-05)
 number of electron   37.0000005 magnetization 
 augmentation part    10.5956203 magnetization 

 Broyden mixing:
  rms(total) = 0.11015E-02    rms(broyden)= 0.10960E-02
  rms(prec ) = 0.26633E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0807
  0.2789  1.8824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09641591
  -1/2 Hartree   DENC   =      -125.03117702
  -V(xc)+E(xc)   XCENC  =       -64.94194464
  PAW double counting   =      2181.38808373    -2030.80329445
  entropy T*S    EENTRO =        -0.05989992
  eigenvalues    EBANDS =       232.37002210
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19138473 eV

  energy without entropy =      -38.13148481  energy(sigma->0) =      -38.17141809


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.34

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1224128E-05  (-0.5170198E-06)
 number of electron   37.0000005 magnetization 
 augmentation part    10.5956098 magnetization 

 Broyden mixing:
  rms(total) = 0.29847E-03    rms(broyden)= 0.29598E-03
  rms(prec ) = 0.66052E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2264
  2.4562  0.9517  0.2713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09641591
  -1/2 Hartree   DENC   =      -125.03155643
  -V(xc)+E(xc)   XCENC  =       -64.94191485
  PAW double counting   =      2181.40459023    -2030.82001161
  entropy T*S    EENTRO =        -0.05996136
  eigenvalues    EBANDS =       232.37064505
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19138351 eV

  energy without entropy =      -38.13142215  energy(sigma->0) =      -38.17139639


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.26: CPU time    0.27

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.2051054E-07  (-0.3553821E-07)
 number of electron   37.0000005 magnetization 
 augmentation part    10.5956098 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09641591
  -1/2 Hartree   DENC   =      -125.03154451
  -V(xc)+E(xc)   XCENC  =       -64.94190391
  PAW double counting   =      2181.40965646    -2030.82513508
  entropy T*S    EENTRO =        -0.05995001
  eigenvalues    EBANDS =       232.37066806
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19138353 eV

  energy without entropy =      -38.13143352  energy(sigma->0) =      -38.17140020


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1192       2 -48.2359       3 -48.2359       4 -48.2359       5 -30.2161



 E-fermi :  11.6675     XC(G=0): -14.0570     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8795      2.00000
      2       2.7513      2.00000
      3       3.7592      2.00000
      4       3.7592      2.00000
      5       4.6963      2.00000
      6       5.1854      2.00000
      7       5.1854      2.00000
      8       6.1184      2.00000
      9       6.6081      2.00000
     10       6.8426      2.00000
     11       6.8427      2.00000
     12       7.3380      2.00000
     13       7.3383      2.00000
     14       8.6700      2.00000
     15       8.6702      2.00000
     16       8.8935      2.00000
     17       9.7903      2.00000
     18       9.7904      2.00000
     19      11.6896      0.81436
     20      11.6897      0.81386
     21      11.8023      0.09935
     22      12.3908      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3766      2.00000
      2       2.6837      2.00000
      3       3.6079      2.00000
      4       3.8802      2.00000
      5       4.3261      2.00000
      6       5.0964      2.00000
      7       5.1495      2.00000
      8       5.4655      2.00000
      9       6.5343      2.00000
     10       6.8648      2.00000
     11       6.8976      2.00000
     12       7.3445      2.00000
     13       7.3961      2.00000
     14       8.4788      2.00000
     15       8.4804      2.00000
     16       8.8426      2.00000
     17       9.6503      2.00000
     18       9.6637      2.00000
     19      11.7101      0.64839
     20      11.8049      0.08945
     21      11.8278      0.01932
     22      13.9554      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3767      2.00000
      2       2.6838      2.00000
      3       3.6079      2.00000
      4       3.8803      2.00000
      5       4.3262      2.00000
      6       5.0964      2.00000
      7       5.1495      2.00000
      8       5.4656      2.00000
      9       6.5345      2.00000
     10       6.8648      2.00000
     11       6.8974      2.00000
     12       7.3447      2.00000
     13       7.3960      2.00000
     14       8.4788      2.00000
     15       8.4801      2.00000
     16       8.8425      2.00000
     17       9.6503      2.00000
     18       9.6636      2.00000
     19      11.7101      0.64893
     20      11.8050      0.08940
     21      11.8277      0.01937
     22      13.9552      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3767      2.00000
      2       2.6837      2.00000
      3       3.6078      2.00000
      4       3.8803      2.00000
      5       4.3262      2.00000
      6       5.0964      2.00000
      7       5.1496      2.00000
      8       5.4656      2.00000
      9       6.5345      2.00000
     10       6.8648      2.00000
     11       6.8975      2.00000
     12       7.3446      2.00000
     13       7.3961      2.00000
     14       8.4787      2.00000
     15       8.4802      2.00000
     16       8.8425      2.00000
     17       9.6503      2.00000
     18       9.6636      2.00000
     19      11.7101      0.64879
     20      11.8050      0.08938
     21      11.8277      0.01942
     22      13.9552      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.213  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.213  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.172  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.213  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.172   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.012   0.012   0.000   0.012   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.021   0.000   0.415   0.013  -0.029   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.023   0.013   0.415   0.014   0.013  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.688  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.021  -0.013   1.528  -0.023   0.013   0.013   0.014   0.415   0.025  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.023   0.000  -0.023   1.688   0.000  -0.022   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.026   0.013   0.000   0.424   0.003   0.021   0.003   0.000   0.017  -0.012  -0.011   0.003  -0.011   0.001
  0.013   0.415   0.013   0.013  -0.022   0.003   0.424  -0.011   0.003   0.019   0.017  -0.012  -0.011  -0.011   0.003   0.001
 -0.029   0.014   0.188   0.014   0.000   0.021  -0.011   0.417  -0.011   0.000   0.000   0.000   0.003  -0.005   0.003   0.000
  0.013   0.013   0.013   0.415   0.022   0.003   0.003  -0.011   0.424  -0.019   0.017  -0.012   0.003  -0.011  -0.011   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.019   0.000  -0.019   0.417   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.012  -0.012   0.000  -0.012   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.003   0.003   0.004  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.011   0.003   0.003  -0.011  -0.004  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.17
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.7628073E-04[ 0.115E-03, 0.378E-04]  d Energy = 0.7669345E-04-0.413E-06
 d Force =-0.1893646E-01[-0.187E-01,-0.192E-01]  d Ewald  =-0.1893627E-01-0.194E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191384 eV

  energy  without entropy=      -38.131434  energy(sigma->0) =      -38.171400


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.36   -939.37   -939.37    -16.96    -16.96    -16.96
  Hartree     41.68     41.68     41.68     -2.95     -2.95     -2.95
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.32    140.33    140.33     16.46     16.45     16.46
  n-local    -36.11    -36.11    -36.11     -0.66     -0.66     -0.66
  augment    156.11    156.11    156.11      0.20      0.20      0.20
  Kinetic    489.14    489.14    489.14      0.66      0.66      0.66
  -------------------------------------------------------------------------------------
  Total       11.41     11.41     11.41     -3.15     -3.15     -3.15
  in kB      321.96    321.91    321.91    -88.85    -88.81    -88.86
  external pressure =      321.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.722E+01 -.723E+01 -.722E+01   0.688E+01 0.689E+01 0.688E+01   0.341E+00 0.341E+00 0.341E+00   0.108E-02 0.108E-02 0.108E-02
   -.462E+00 0.440E+01 0.439E+01   -.897E+00 -.361E+01 -.359E+01   0.137E+01 -.796E+00 -.796E+00   -.536E-03 -.150E-02 -.150E-02
   0.439E+01 -.500E+00 0.441E+01   -.360E+01 -.856E+00 -.361E+01   -.796E+00 0.137E+01 -.797E+00   -.151E-02 -.529E-03 -.150E-02
   0.440E+01 0.442E+01 -.481E+00   -.360E+01 -.362E+01 -.876E+00   -.796E+00 -.797E+00 0.137E+01   -.151E-02 -.151E-02 -.519E-03
   -.106E+01 -.104E+01 -.104E+01   0.121E+01 0.119E+01 0.119E+01   -.165E+00 -.163E+00 -.164E+00   -.903E-04 -.998E-04 -.120E-03
 -----------------------------------------------------------------------------------------------
   0.493E-01 0.473E-01 0.475E-01   -.377E-14 0.888E-15 0.266E-14   -.463E-01 -.444E-01 -.445E-01   -.256E-02 -.256E-02 -.255E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.001626      0.001413      0.000819
      0.42360      2.43060      2.43056         0.010511     -0.000100      0.001009
      2.43064      0.42349      2.43065        -0.000543      0.014802     -0.001858
      2.43065      2.43067      0.42352        -0.000414     -0.002431      0.013475
      1.77834      1.77841      1.77841        -0.011179     -0.013684     -0.013445
 -----------------------------------------------------------------------------------
    total drift:                                0.000362      0.000367      0.000386


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    5 Rot    1

 Dimer: Projection
 Dimer: N*F0   7.5555934479350508E-003
 Dimer: F0sq   4.2894988689515667E-004
 Dimer: Feffsq    4.2894988689515658E-004
 
 Dimer: CN      -3.080221
 Dimer: F0       0.020711
 Dimer: FN       0.589610

 Dimer: Trial Rotation
 Dimer: Gam      0.134707
 Dimer: FN1      0.589548

  FORCES: max atom, RMS     0.012742    0.009262
  FORCE total and by dimension    0.020711    0.012045
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    1.93: CPU time    1.99


----------------------------------------- Iteration   21(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819102E+02  (-0.5662391E-02)
 number of electron   37.0000001 magnetization 
 augmentation part    10.5951004 magnetization 

 Broyden mixing:
  rms(total) = 0.25148E-02    rms(broyden)= 0.24640E-02
  rms(prec ) = 0.54824E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10843412
  -1/2 Hartree   DENC   =      -124.99910009
  -V(xc)+E(xc)   XCENC  =       -64.94130641
  PAW double counting   =      2181.40943343    -2030.82492746
  entropy T*S    EENTRO =        -0.05994855
  eigenvalues    EBANDS =       232.35001815
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19102367 eV

  energy without entropy =      -38.13107512  energy(sigma->0) =      -38.17104082


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.34

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.8380074E-04  (-0.9758693E-04)
 number of electron   37.0000001 magnetization 
 augmentation part    10.5961012 magnetization 

 Broyden mixing:
  rms(total) = 0.20000E-02    rms(broyden)= 0.19945E-02
  rms(prec ) = 0.50880E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7056
  0.7056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10843412
  -1/2 Hartree   DENC   =      -124.99359747
  -V(xc)+E(xc)   XCENC  =       -64.94116492
  PAW double counting   =      2181.38637521    -2030.80033635
  entropy T*S    EENTRO =        -0.06010715
  eigenvalues    EBANDS =       232.34291596
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19110747 eV

  energy without entropy =      -38.13100032  energy(sigma->0) =      -38.17107175


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.2691092E-05  (-0.3735014E-05)
 number of electron   37.0000001 magnetization 
 augmentation part    10.5960855 magnetization 

 Broyden mixing:
  rms(total) = 0.16443E-02    rms(broyden)= 0.16398E-02
  rms(prec ) = 0.41739E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7002
  0.3683  1.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10843412
  -1/2 Hartree   DENC   =      -124.99554179
  -V(xc)+E(xc)   XCENC  =       -64.94109371
  PAW double counting   =      2181.38087341    -2030.79412958
  entropy T*S    EENTRO =        -0.05998908
  eigenvalues    EBANDS =       232.34396871
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19110478 eV

  energy without entropy =      -38.13111570  energy(sigma->0) =      -38.17110842


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.28
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.36

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.2842421E-05  (-0.6741672E-06)
 number of electron   37.0000001 magnetization 
 augmentation part    10.5960697 magnetization 

 Broyden mixing:
  rms(total) = 0.11222E-02    rms(broyden)= 0.11201E-02
  rms(prec ) = 0.24119E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1829
  0.2750  0.9169  2.3568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10843412
  -1/2 Hartree   DENC   =      -124.99718367
  -V(xc)+E(xc)   XCENC  =       -64.94105584
  PAW double counting   =      2181.37815476    -2030.79097044
  entropy T*S    EENTRO =        -0.06007857
  eigenvalues    EBANDS =       232.34522457
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19110194 eV

  energy without entropy =      -38.13102337  energy(sigma->0) =      -38.17107575


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.21: CPU time    0.22
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.29: CPU time    0.30

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.2379136E-05  (-0.1253181E-05)
 number of electron   37.0000001 magnetization 
 augmentation part    10.5960167 magnetization 

 Broyden mixing:
  rms(total) = 0.21081E-03    rms(broyden)= 0.20904E-03
  rms(prec ) = 0.67337E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1258
  2.4154  0.9084  0.9084  0.2711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10843412
  -1/2 Hartree   DENC   =      -125.00248233
  -V(xc)+E(xc)   XCENC  =       -64.94090837
  PAW double counting   =      2181.36534911    -2030.77608071
  entropy T*S    EENTRO =        -0.06005625
  eigenvalues    EBANDS =       232.34827174
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19109956 eV

  energy without entropy =      -38.13104331  energy(sigma->0) =      -38.17108081


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.22: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.34

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.1202490E-06  (-0.1331552E-06)
 number of electron   37.0000001 magnetization 
 augmentation part    10.5960207 magnetization 

 Broyden mixing:
  rms(total) = 0.17527E-03    rms(broyden)= 0.17447E-03
  rms(prec ) = 0.56973E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9981
  2.4182  0.9370  0.9370  0.2717  0.4266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10843412
  -1/2 Hartree   DENC   =      -125.00214000
  -V(xc)+E(xc)   XCENC  =       -64.94090374
  PAW double counting   =      2181.36360532    -2030.77424655
  entropy T*S    EENTRO =        -0.06006226
  eigenvalues    EBANDS =       232.34784054
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19109944 eV

  energy without entropy =      -38.13103718  energy(sigma->0) =      -38.17107869


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.15: CPU time    0.16
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.21: CPU time    0.22

 eigenvalue-minimisations  :   118
 total energy-change (2. order) : 0.6342488E-07  (-0.3640089E-07)
 number of electron   37.0000001 magnetization 
 augmentation part    10.5960207 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10843412
  -1/2 Hartree   DENC   =      -125.00201207
  -V(xc)+E(xc)   XCENC  =       -64.94090315
  PAW double counting   =      2181.36371412    -2030.77433399
  entropy T*S    EENTRO =        -0.06005965
  eigenvalues    EBANDS =       232.34768811
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19109938 eV

  energy without entropy =      -38.13103973  energy(sigma->0) =      -38.17107949


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1204       2 -48.2358       3 -48.2357       4 -48.2357       5 -30.2453



 E-fermi :  11.6675     XC(G=0): -14.0569     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8903      2.00000
      2       2.7510      2.00000
      3       3.7599      2.00000
      4       3.7599      2.00000
      5       4.6982      2.00000
      6       5.1865      2.00000
      7       5.1865      2.00000
      8       6.1224      2.00000
      9       6.6071      2.00000
     10       6.8467      2.00000
     11       6.8468      2.00000
     12       7.3319      2.00000
     13       7.3320      2.00000
     14       8.6700      2.00000
     15       8.6701      2.00000
     16       8.8917      2.00000
     17       9.7864      2.00000
     18       9.7864      2.00000
     19      11.6897      0.81347
     20      11.6898      0.81301
     21      11.7991      0.11150
     22      12.3967      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3886      2.00000
      2       2.6799      2.00000
      3       3.6080      2.00000
      4       3.8793      2.00000
      5       4.3258      2.00000
      6       5.0963      2.00000
      7       5.1495      2.00000
      8       5.4766      2.00000
      9       6.5346      2.00000
     10       6.8707      2.00000
     11       6.9022      2.00000
     12       7.3391      2.00000
     13       7.3890      2.00000
     14       8.4799      2.00000
     15       8.4843      2.00000
     16       8.8404      2.00000
     17       9.6499      2.00000
     18       9.6591      2.00000
     19      11.7102      0.64805
     20      11.8065      0.08401
     21      11.8268      0.02179
     22      13.9581      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3886      2.00000
      2       2.6799      2.00000
      3       3.6080      2.00000
      4       3.8793      2.00000
      5       4.3258      2.00000
      6       5.0963      2.00000
      7       5.1495      2.00000
      8       5.4767      2.00000
      9       6.5347      2.00000
     10       6.8707      2.00000
     11       6.9022      2.00000
     12       7.3391      2.00000
     13       7.3890      2.00000
     14       8.4799      2.00000
     15       8.4842      2.00000
     16       8.8403      2.00000
     17       9.6498      2.00000
     18       9.6591      2.00000
     19      11.7101      0.64834
     20      11.8065      0.08391
     21      11.8268      0.02185
     22      13.9581      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3887      2.00000
      2       2.6799      2.00000
      3       3.6080      2.00000
      4       3.8793      2.00000
      5       4.3258      2.00000
      6       5.0963      2.00000
      7       5.1495      2.00000
      8       5.4767      2.00000
      9       6.5347      2.00000
     10       6.8706      2.00000
     11       6.9022      2.00000
     12       7.3391      2.00000
     13       7.3890      2.00000
     14       8.4799      2.00000
     15       8.4842      2.00000
     16       8.8403      2.00000
     17       9.6499      2.00000
     18       9.6591      2.00000
     19      11.7101      0.64828
     20      11.8065      0.08390
     21      11.8267      0.02190
     22      13.9580      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.214  -0.023   0.026  -0.023   0.000  -0.461   0.003  -0.004
 -0.023  -4.214  -0.013  -0.023   0.022   0.003  -0.461   0.002
  0.026  -0.013  -4.172  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.214  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.172   0.000  -0.003   0.000
 -0.461   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.461   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.461   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.012   0.012   0.000   0.012   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.002   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.002   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.021   0.000   0.415   0.013  -0.028   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.022   0.013   0.415   0.014   0.013  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.688  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.021  -0.013   1.528  -0.022   0.013   0.013   0.014   0.415   0.025  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.022   0.000  -0.022   1.688   0.000  -0.022   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.026   0.013   0.000   0.423   0.002   0.021   0.002   0.000   0.017  -0.011  -0.011   0.003  -0.011   0.001
  0.013   0.415   0.013   0.013  -0.022   0.002   0.423  -0.011   0.002   0.018   0.017  -0.011  -0.011  -0.011   0.003   0.001
 -0.028   0.014   0.188   0.014   0.000   0.021  -0.011   0.417  -0.011   0.000   0.000   0.000   0.002  -0.005   0.002   0.000
  0.013   0.013   0.013   0.415   0.022   0.002   0.002  -0.011   0.423  -0.018   0.017  -0.011   0.003  -0.011  -0.011   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.018   0.000  -0.018   0.417   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.002   0.003   0.004  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.011   0.003   0.002  -0.011  -0.004  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.2840673E-03[-0.609E-03, 0.410E-04]  d Energy =-0.2841546E-03 0.873E-07
 d Force = 0.1201882E-01[ 0.832E-02, 0.157E-01]  d Ewald  = 0.1201821E-01 0.610E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191099 eV

  energy  without entropy=      -38.131040  energy(sigma->0) =      -38.171079


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.37   -939.37   -939.37    -16.94    -16.94    -16.94
  Hartree     41.67     41.67     41.67     -2.95     -2.95     -2.95
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.35    140.35    140.35     16.45     16.44     16.44
  n-local    -36.15    -36.15    -36.15     -0.65     -0.65     -0.65
  augment    156.11    156.11    156.11      0.19      0.19      0.19
  Kinetic    489.16    489.16    489.16      0.63      0.63      0.63
  -------------------------------------------------------------------------------------
  Total       11.40     11.40     11.40     -3.16     -3.16     -3.16
  in kB      321.66    321.65    321.64    -89.22    -89.20    -89.22
  external pressure =      321.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.681E+01 -.681E+01 -.680E+01   0.647E+01 0.647E+01 0.645E+01   0.337E+00 0.337E+00 0.337E+00   -.570E-03 -.570E-03 -.566E-03
   0.337E+00 0.381E+01 0.379E+01   -.175E+01 -.298E+01 -.297E+01   0.134E+01 -.781E+00 -.780E+00   -.268E-02 0.159E-02 0.159E-02
   0.381E+01 0.323E+00 0.380E+01   -.298E+01 -.173E+01 -.298E+01   -.781E+00 0.134E+01 -.781E+00   0.152E-02 -.260E-02 0.157E-02
   0.381E+01 0.382E+01 0.338E+00   -.298E+01 -.299E+01 -.175E+01   -.781E+00 -.781E+00 0.134E+01   0.152E-02 0.158E-02 -.258E-02
   -.109E+01 -.108E+01 -.108E+01   0.125E+01 0.124E+01 0.124E+01   -.166E+00 -.165E+00 -.165E+00   0.155E-03 -.124E-04 -.244E-04
 -----------------------------------------------------------------------------------------------
   0.507E-01 0.499E-01 0.498E-01   -.244E-14 0.466E-14 0.888E-15   -.504E-01 -.497E-01 -.496E-01   -.472E-04 -.180E-04 -.426E-05


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.010772     -0.011181     -0.011857
      0.42529      2.42981      2.42977        -0.073880      0.045220      0.046228
      2.42984      0.42523      2.42982         0.044929     -0.072118      0.044759
      2.42985      2.42985      0.42525         0.044831      0.044177     -0.073002
      1.77916      1.77916      1.77917        -0.005108     -0.006098     -0.006128
 -----------------------------------------------------------------------------------
    total drift:                                0.000242      0.000262      0.000280


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    5 Rot    1

 Dimer: Rotation
 Dimer: FN2    -27.585085
 Dimer: Th       0.612169

 Dimer: Projection
 Dimer: N*F0   7.7490956007442735E-003
 Dimer: F0sq   4.2894988689515667E-004
 Dimer: Feffsq    4.2894988689515658E-004
 
 Dimer: FN < FNMax

  FORCES: max atom, RMS     0.012645    0.009262
  FORCE total and by dimension    0.020711    0.011944
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam     -0.042307


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.52: CPU time    2.62


----------------------------------------- Iteration   22(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819107E+02  (-0.2144660E-02)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5959910 magnetization 

 Broyden mixing:
  rms(total) = 0.26330E-02    rms(broyden)= 0.26015E-02
  rms(prec ) = 0.58488E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13135264
  -1/2 Hartree   DENC   =      -124.99313689
  -V(xc)+E(xc)   XCENC  =       -64.94164739
  PAW double counting   =      2181.36496969    -2030.77553625
  entropy T*S    EENTRO =        -0.06012093
  eigenvalues    EBANDS =       232.36251258
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19107046 eV

  energy without entropy =      -38.13094953  energy(sigma->0) =      -38.17103015


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.33

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.5207966E-04  (-0.5522615E-04)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5959000 magnetization 

 Broyden mixing:
  rms(total) = 0.26599E-02    rms(broyden)= 0.26509E-02
  rms(prec ) = 0.77145E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5062
  0.5062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13135264
  -1/2 Hartree   DENC   =      -124.99194656
  -V(xc)+E(xc)   XCENC  =       -64.94173864
  PAW double counting   =      2181.34166039    -2030.75202585
  entropy T*S    EENTRO =        -0.05989823
  eigenvalues    EBANDS =       232.36093762
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19112254 eV

  energy without entropy =      -38.13122431  energy(sigma->0) =      -38.17115647


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.5017154E-05  (-0.4796475E-05)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5959182 magnetization 

 Broyden mixing:
  rms(total) = 0.16224E-02    rms(broyden)= 0.16125E-02
  rms(prec ) = 0.38735E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1141
  0.2778  1.9504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13135264
  -1/2 Hartree   DENC   =      -124.99217989
  -V(xc)+E(xc)   XCENC  =       -64.94175410
  PAW double counting   =      2181.33844847    -2030.74887250
  entropy T*S    EENTRO =        -0.06009550
  eigenvalues    EBANDS =       232.36144725
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19111753 eV

  energy without entropy =      -38.13102203  energy(sigma->0) =      -38.17108569


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.35

 eigenvalue-minimisations  :   238
 total energy-change (2. order) : 0.2509266E-05  (-0.9890292E-06)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5959318 magnetization 

 Broyden mixing:
  rms(total) = 0.49392E-03    rms(broyden)= 0.49054E-03
  rms(prec ) = 0.11691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2171
  2.4508  0.9285  0.2720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13135264
  -1/2 Hartree   DENC   =      -124.99102792
  -V(xc)+E(xc)   XCENC  =       -64.94181571
  PAW double counting   =      2181.32009062    -2030.73054173
  entropy T*S    EENTRO =        -0.06000260
  eigenvalues    EBANDS =       232.36029360
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19111502 eV

  energy without entropy =      -38.13111241  energy(sigma->0) =      -38.17111415


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.28: CPU time    0.28
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.36: CPU time    0.37

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1727063E-06  (-0.3303204E-06)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5959378 magnetization 

 Broyden mixing:
  rms(total) = 0.43549E-03    rms(broyden)= 0.43341E-03
  rms(prec ) = 0.14354E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0055
  2.4675  0.9626  0.2703  0.3214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13135264
  -1/2 Hartree   DENC   =      -124.99094205
  -V(xc)+E(xc)   XCENC  =       -64.94183558
  PAW double counting   =      2181.31476602    -2030.72526790
  entropy T*S    EENTRO =        -0.06003146
  eigenvalues    EBANDS =       232.36030705
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19111519 eV

  energy without entropy =      -38.13108373  energy(sigma->0) =      -38.17110470


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.33

 eigenvalue-minimisations  :   220
 total energy-change (2. order) : 0.2744948E-06  (-0.1800096E-06)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5959375 magnetization 

 Broyden mixing:
  rms(total) = 0.10808E-03    rms(broyden)= 0.10378E-03
  rms(prec ) = 0.24750E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1351
  2.4727  1.6157  1.0230  0.2695  0.2946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13135264
  -1/2 Hartree   DENC   =      -124.99094957
  -V(xc)+E(xc)   XCENC  =       -64.94183730
  PAW double counting   =      2181.31430146    -2030.72480260
  entropy T*S    EENTRO =        -0.06001965
  eigenvalues    EBANDS =       232.36030402
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19111491 eV

  energy without entropy =      -38.13109526  energy(sigma->0) =      -38.17110836


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.12: CPU time    0.13
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.18: CPU time    0.19

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.2729121E-07  (-0.1652708E-07)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5959375 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13135264
  -1/2 Hartree   DENC   =      -124.99113834
  -V(xc)+E(xc)   XCENC  =       -64.94183576
  PAW double counting   =      2181.31457066    -2030.72507777
  entropy T*S    EENTRO =        -0.06002219
  eigenvalues    EBANDS =       232.36049978
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19111489 eV

  energy without entropy =      -38.13109270  energy(sigma->0) =      -38.17110749


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1183       2 -48.2362       3 -48.2363       4 -48.2362       5 -30.2402



 E-fermi :  11.6677     XC(G=0): -14.0571     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8886      2.00000
      2       2.7513      2.00000
      3       3.7599      2.00000
      4       3.7600      2.00000
      5       4.6957      2.00000
      6       5.1870      2.00000
      7       5.1874      2.00000
      8       6.1275      2.00000
      9       6.6126      2.00000
     10       6.8455      2.00000
     11       6.8464      2.00000
     12       7.3308      2.00000
     13       7.3329      2.00000
     14       8.6703      2.00000
     15       8.6714      2.00000
     16       8.8911      2.00000
     17       9.7866      2.00000
     18       9.7868      2.00000
     19      11.6899      0.81338
     20      11.6902      0.81160
     21      11.7991      0.11241
     22      12.3876      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3857      2.00000
      2       2.6804      2.00000
      3       3.6065      2.00000
      4       3.8798      2.00000
      5       4.3250      2.00000
      6       5.0971      2.00000
      7       5.1505      2.00000
      8       5.4812      2.00000
      9       6.5356      2.00000
     10       6.8692      2.00000
     11       6.9013      2.00000
     12       7.3400      2.00000
     13       7.3891      2.00000
     14       8.4788      2.00000
     15       8.4836      2.00000
     16       8.8388      2.00000
     17       9.6494      2.00000
     18       9.6595      2.00000
     19      11.7100      0.65096
     20      11.8069      0.08330
     21      11.8271      0.02157
     22      13.9593      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3855      2.00000
      2       2.6800      2.00000
      3       3.6063      2.00000
      4       3.8797      2.00000
      5       4.3247      2.00000
      6       5.0971      2.00000
      7       5.1503      2.00000
      8       5.4807      2.00000
      9       6.5344      2.00000
     10       6.8689      2.00000
     11       6.9025      2.00000
     12       7.3389      2.00000
     13       7.3900      2.00000
     14       8.4790      2.00000
     15       8.4854      2.00000
     16       8.8390      2.00000
     17       9.6498      2.00000
     18       9.6596      2.00000
     19      11.7104      0.64795
     20      11.8068      0.08350
     21      11.8271      0.02157
     22      13.9598      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3854      2.00000
      2       2.6800      2.00000
      3       3.6065      2.00000
      4       3.8798      2.00000
      5       4.3247      2.00000
      6       5.0971      2.00000
      7       5.1503      2.00000
      8       5.4807      2.00000
      9       6.5347      2.00000
     10       6.8691      2.00000
     11       6.9020      2.00000
     12       7.3393      2.00000
     13       7.3896      2.00000
     14       8.4790      2.00000
     15       8.4849      2.00000
     16       8.8390      2.00000
     17       9.6496      2.00000
     18       9.6597      2.00000
     19      11.7103      0.64882
     20      11.8068      0.08353
     21      11.8272      0.02140
     22      13.9599      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.213  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.213  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.172  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.213  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.172   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.021   0.000   0.415   0.013  -0.028   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.022   0.013   0.415   0.014   0.013  -0.024  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.688  -0.013   0.000  -0.025   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.021  -0.013   1.528  -0.022   0.013   0.013   0.014   0.415   0.024  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.022   0.000  -0.022   1.688   0.000  -0.022   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.025   0.013   0.000   0.423   0.002   0.021   0.001   0.000   0.017  -0.011  -0.011   0.003  -0.011   0.001
  0.013   0.415   0.013   0.013  -0.022   0.002   0.423  -0.011   0.002   0.018   0.017  -0.011  -0.011  -0.011   0.003   0.001
 -0.028   0.014   0.188   0.014   0.000   0.021  -0.011   0.416  -0.011   0.000   0.000   0.000   0.002  -0.005   0.002   0.000
  0.013   0.013   0.013   0.415   0.022   0.001   0.002  -0.011   0.423  -0.018   0.017  -0.011   0.003  -0.011  -0.011   0.000
  0.000  -0.024   0.000   0.024   0.188   0.000   0.018   0.000  -0.018   0.416   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.018  -0.018  -0.018   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.002   0.003   0.004  -0.018   0.002   0.284  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.018   0.002  -0.004   0.284  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.011   0.003   0.002  -0.011  -0.004  -0.018   0.002  -0.004  -0.004   0.284   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.17
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.1452007E-04[ 0.797E-04,-0.507E-04]  d Energy = 0.1551150E-04-0.991E-06
 d Force = 0.2291823E-01[ 0.234E-01, 0.224E-01]  d Ewald  = 0.2291852E-01-0.284E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191115 eV

  energy  without entropy=      -38.131093  energy(sigma->0) =      -38.171107


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.42   -939.35   -939.37    -16.96    -16.98    -16.96
  Hartree     41.65     41.67     41.67     -2.95     -2.96     -2.95
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.40    140.33    140.35     16.46     16.48     16.46
  n-local    -36.15    -36.15    -36.15     -0.65     -0.65     -0.65
  augment    156.11    156.11    156.11      0.19      0.19      0.19
  Kinetic    489.15    489.15    489.15      0.64      0.64      0.64
  -------------------------------------------------------------------------------------
  Total       11.39     11.40     11.40     -3.16     -3.17     -3.16
  in kB      321.36    321.59    321.57    -89.15    -89.34    -89.12
  external pressure =      321.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.690E+01 -.679E+01 -.685E+01   0.656E+01 0.645E+01 0.651E+01   0.325E+00 0.326E+00 0.327E+00   -.104E-03 0.288E-03 0.538E-04
   0.162E+00 0.384E+01 0.392E+01   -.156E+01 -.303E+01 -.311E+01   0.135E+01 -.781E+00 -.784E+00   -.117E-03 -.624E-04 0.121E-03
   0.395E+01 0.437E+00 0.383E+01   -.313E+01 -.185E+01 -.301E+01   -.781E+00 0.134E+01 -.776E+00   0.257E-03 0.428E-03 0.111E-03
   0.396E+01 0.376E+01 0.334E+00   -.314E+01 -.294E+01 -.174E+01   -.783E+00 -.775E+00 0.134E+01   0.267E-03 -.810E-04 0.196E-03
   -.111E+01 -.118E+01 -.116E+01   0.128E+01 0.137E+01 0.135E+01   -.171E+00 -.180E+00 -.178E+00   0.175E-03 -.130E-03 -.796E-04
 -----------------------------------------------------------------------------------------------
   0.603E-01 0.707E-01 0.691E-01   -.266E-14 -.200E-14 0.000E+00   -.603E-01 -.706E-01 -.690E-01   0.478E-03 0.442E-03 0.403E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.012893     -0.014806     -0.012833
      0.42449      2.42966      2.42983        -0.047712      0.033018      0.027394
      2.42962      0.42515      2.42939         0.032669     -0.074840      0.043160
      2.42965      2.42931      0.42494         0.030231      0.045287     -0.066636
      1.78366      1.78328      1.78332        -0.002294      0.011341      0.008916
 -----------------------------------------------------------------------------------
    total drift:                                0.000450      0.000477      0.000460


--------------------------------------------------------------------------------------------------------


 Dimer: Projection
 Dimer: N*F0  -3.7681294600437627E-003
 Dimer: F0sq   2.0266737666049037E-002
 Dimer: Feffsq    2.0266737666049042E-002
 
  FORCES: max atom, RMS     0.092528    0.063666
  FORCE total and by dimension    0.142361    0.074493
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature     21.478192
 OPT: CG step_size     -0.004150


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.54: CPU time    2.62


----------------------------------------- Iteration   23(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.19: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.30

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819126E+02  (-0.3416032E-02)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5961275 magnetization 

 Broyden mixing:
  rms(total) = 0.21998E-02    rms(broyden)= 0.21622E-02
  rms(prec ) = 0.45432E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11845024
  -1/2 Hartree   DENC   =      -125.01537377
  -V(xc)+E(xc)   XCENC  =       -64.94210632
  PAW double counting   =      2181.31444695    -2030.72495700
  entropy T*S    EENTRO =        -0.06001770
  eigenvalues    EBANDS =       232.37195838
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19125832 eV

  energy without entropy =      -38.13124063  energy(sigma->0) =      -38.17125242


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.30
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.38

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.5135808E-04  (-0.5951638E-04)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956614 magnetization 

 Broyden mixing:
  rms(total) = 0.16310E-02    rms(broyden)= 0.16269E-02
  rms(prec ) = 0.39603E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8331
  0.8331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11845024
  -1/2 Hartree   DENC   =      -125.01797785
  -V(xc)+E(xc)   XCENC  =       -64.94219174
  PAW double counting   =      2181.33903174    -2030.75064147
  entropy T*S    EENTRO =        -0.05994724
  eigenvalues    EBANDS =       232.37562574
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130968 eV

  energy without entropy =      -38.13136245  energy(sigma->0) =      -38.17132727


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.06
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.37
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.03
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.50

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1067375E-05  (-0.3526376E-05)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956489 magnetization 

 Broyden mixing:
  rms(total) = 0.13434E-02    rms(broyden)= 0.13396E-02
  rms(prec ) = 0.33106E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8391
  0.3758  1.3024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11845024
  -1/2 Hartree   DENC   =      -125.01720975
  -V(xc)+E(xc)   XCENC  =       -64.94223425
  PAW double counting   =      2181.34389299    -2030.75603144
  entropy T*S    EENTRO =        -0.05998431
  eigenvalues    EBANDS =       232.37546702
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130861 eV

  energy without entropy =      -38.13132430  energy(sigma->0) =      -38.17131384


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.09
    SETDIJ:  VPU time    0.01: CPU time    0.03
    EDDAV :  VPU time    0.23: CPU time    0.50
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.03
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.66

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1777049E-05  (-0.1084503E-05)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956462 magnetization 

 Broyden mixing:
  rms(total) = 0.89379E-03    rms(broyden)= 0.89126E-03
  rms(prec ) = 0.19427E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2139
  2.4267  0.9267  0.2882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11845024
  -1/2 Hartree   DENC   =      -125.01629677
  -V(xc)+E(xc)   XCENC  =       -64.94226508
  PAW double counting   =      2181.34739859    -2030.75997079
  entropy T*S    EENTRO =        -0.05994629
  eigenvalues    EBANDS =       232.37498239
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130684 eV

  energy without entropy =      -38.13136054  energy(sigma->0) =      -38.17132474


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.09
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.19: CPU time    0.38
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.03
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.26: CPU time    0.54

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.9026276E-06  (-0.6144783E-06)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956556 magnetization 

 Broyden mixing:
  rms(total) = 0.27358E-03    rms(broyden)= 0.27175E-03
  rms(prec ) = 0.88419E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0451
  2.4444  0.8690  0.2846  0.5823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11845024
  -1/2 Hartree   DENC   =      -125.01396153
  -V(xc)+E(xc)   XCENC  =       -64.94235079
  PAW double counting   =      2181.35751066    -2030.77145235
  entropy T*S    EENTRO =        -0.05997437
  eigenvalues    EBANDS =       232.37413133
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130593 eV

  energy without entropy =      -38.13133157  energy(sigma->0) =      -38.17131448


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.09
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.44
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.26: CPU time    0.56

 eigenvalue-minimisations  :   218
 total energy-change (2. order) : 0.6655651E-07  (-0.8733187E-07)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956556 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11845024
  -1/2 Hartree   DENC   =      -125.01390059
  -V(xc)+E(xc)   XCENC  =       -64.94235330
  PAW double counting   =      2181.35762180    -2030.77161368
  entropy T*S    EENTRO =        -0.05994792
  eigenvalues    EBANDS =       232.37409671
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130587 eV

  energy without entropy =      -38.13135795  energy(sigma->0) =      -38.17132323


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1178       2 -48.2365       3 -48.2362       4 -48.2363       5 -30.2200



 E-fermi :  11.6677     XC(G=0): -14.0571     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8812      2.00000
      2       2.7515      2.00000
      3       3.7594      2.00000
      4       3.7594      2.00000
      5       4.6950      2.00000
      6       5.1862      2.00000
      7       5.1863      2.00000
      8       6.1231      2.00000
      9       6.6120      2.00000
     10       6.8433      2.00000
     11       6.8434      2.00000
     12       7.3362      2.00000
     13       7.3363      2.00000
     14       8.6709      2.00000
     15       8.6709      2.00000
     16       8.8926      2.00000
     17       9.7895      2.00000
     18       9.7895      2.00000
     19      11.6899      0.81317
     20      11.6899      0.81269
     21      11.8013      0.10340
     22      12.3856      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3776      2.00000
      2       2.6829      2.00000
      3       3.6068      2.00000
      4       3.8804      2.00000
      5       4.3253      2.00000
      6       5.0970      2.00000
      7       5.1502      2.00000
      8       5.4715      2.00000
      9       6.5347      2.00000
     10       6.8652      2.00000
     11       6.8987      2.00000
     12       7.3432      2.00000
     13       7.3945      2.00000
     14       8.4785      2.00000
     15       8.4815      2.00000
     16       8.8410      2.00000
     17       9.6500      2.00000
     18       9.6628      2.00000
     19      11.7101      0.64966
     20      11.8056      0.08766
     21      11.8278      0.01959
     22      13.9572      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3777      2.00000
      2       2.6829      2.00000
      3       3.6068      2.00000
      4       3.8804      2.00000
      5       4.3253      2.00000
      6       5.0970      2.00000
      7       5.1502      2.00000
      8       5.4716      2.00000
      9       6.5346      2.00000
     10       6.8652      2.00000
     11       6.8988      2.00000
     12       7.3432      2.00000
     13       7.3946      2.00000
     14       8.4785      2.00000
     15       8.4816      2.00000
     16       8.8409      2.00000
     17       9.6500      2.00000
     18       9.6628      2.00000
     19      11.7101      0.64970
     20      11.8056      0.08750
     21      11.8277      0.01969
     22      13.9572      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3777      2.00000
      2       2.6829      2.00000
      3       3.6068      2.00000
      4       3.8804      2.00000
      5       4.3253      2.00000
      6       5.0970      2.00000
      7       5.1502      2.00000
      8       5.4716      2.00000
      9       6.5346      2.00000
     10       6.8652      2.00000
     11       6.8987      2.00000
     12       7.3432      2.00000
     13       7.3946      2.00000
     14       8.4785      2.00000
     15       8.4815      2.00000
     16       8.8409      2.00000
     17       9.6500      2.00000
     18       9.6628      2.00000
     19      11.7101      0.64974
     20      11.8056      0.08750
     21      11.8277      0.01970
     22      13.9572      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.213  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.213  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.172  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.213  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.172   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.021   0.000   0.415   0.013  -0.028   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.022   0.013   0.415   0.014   0.013  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.687  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.021  -0.013   1.528  -0.022   0.013   0.013   0.014   0.415   0.025  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.022   0.000  -0.022   1.687   0.000  -0.022   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.026   0.013   0.000   0.423   0.002   0.021   0.002   0.000   0.017  -0.011  -0.011   0.003  -0.011   0.001
  0.013   0.415   0.013   0.013  -0.022   0.002   0.423  -0.011   0.002   0.019   0.017  -0.011  -0.011  -0.011   0.003   0.001
 -0.028   0.014   0.188   0.014   0.000   0.021  -0.011   0.416  -0.011   0.000   0.000   0.000   0.002  -0.005   0.002   0.000
  0.013   0.013   0.013   0.415   0.022   0.002   0.002  -0.011   0.423  -0.019   0.017  -0.011   0.003  -0.011  -0.011   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.019   0.000  -0.019   0.416   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.002   0.003   0.004  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.011   0.003   0.002  -0.011  -0.004  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.04
    FORLOC:  VPU time    0.00: CPU time    0.01
    FORNL :  VPU time    0.14: CPU time    0.27
    STRESS:  VPU time    0.16: CPU time    0.21
    FORCOR:  VPU time    0.04: CPU time    0.05
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.1914762E-03[ 0.370E-04, 0.346E-03]  d Energy = 0.1909806E-03 0.496E-06
 d Force =-0.1290323E-01[-0.147E-01,-0.111E-01]  d Ewald  =-0.1290239E-01-0.841E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191306 eV

  energy  without entropy=      -38.131358  energy(sigma->0) =      -38.171323


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.37   -939.37   -939.37    -16.98    -16.98    -16.98
  Hartree     41.67     41.67     41.67     -2.95     -2.95     -2.95
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.34    140.34    140.34     16.47     16.47     16.47
  n-local    -36.12    -36.12    -36.12     -0.66     -0.66     -0.66
  augment    156.11    156.11    156.11      0.20      0.20      0.20
  Kinetic    489.14    489.14    489.14      0.65      0.65      0.65
  -------------------------------------------------------------------------------------
  Total       11.40     11.40     11.40     -3.15     -3.15     -3.15
  in kB      321.75    321.75    321.74    -88.92    -88.92    -88.92
  external pressure =      321.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.713E+01 -.712E+01 -.712E+01   0.679E+01 0.678E+01 0.678E+01   0.331E+00 0.330E+00 0.330E+00   0.161E-02 0.230E-02 0.190E-02
   -.290E+00 0.428E+01 0.428E+01   -.108E+01 -.348E+01 -.348E+01   0.137E+01 -.791E+00 -.792E+00   0.414E-02 -.362E-02 -.271E-02
   0.429E+01 -.277E+00 0.428E+01   -.349E+01 -.110E+01 -.348E+01   -.792E+00 0.136E+01 -.791E+00   -.314E-02 0.662E-02 -.382E-02
   0.429E+01 0.428E+01 -.278E+00   -.349E+01 -.348E+01 -.109E+01   -.792E+00 -.791E+00 0.136E+01   -.313E-02 -.449E-02 0.562E-02
   -.111E+01 -.111E+01 -.111E+01   0.128E+01 0.128E+01 0.128E+01   -.172E+00 -.172E+00 -.172E+00   0.219E-03 -.745E-03 -.646E-03
 -----------------------------------------------------------------------------------------------
   0.602E-01 0.601E-01 0.597E-01   -.111E-14 -.244E-14 0.444E-14   -.596E-01 -.599E-01 -.598E-01   -.301E-03 0.678E-04 0.349E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.005546     -0.006101     -0.006249
      0.42358      2.43014      2.43013        -0.001041      0.005104      0.005084
      2.43016      0.42360      2.43013         0.004749     -0.002134      0.005380
      2.43017      2.43014      0.42359         0.004436      0.005261     -0.001841
      1.78160      1.78159      1.78159        -0.002599     -0.002130     -0.002374
 -----------------------------------------------------------------------------------
    total drift:                                0.000308      0.000315      0.000335


--------------------------------------------------------------------------------------------------------


 Dimer: -----------------
 Dimer: Itr    6 Rot    0

 Dimer: Central Point
 Dimer: F0      0.013293

 Dimer: Projection
 Dimer: N*F0   5.9362707823742413E-003
 Dimer: F0sq   1.7670896702510972E-004
 Dimer: Feffsq    1.7670896702510963E-004
 
  FORCES: max atom, RMS     0.007558    0.005945
  FORCE total and by dimension    0.013293    0.004598
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.17: CPU time    3.58


----------------------------------------- Iteration   24(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819135E+02  (-0.1062944E-02)
 number of electron   37.0000004 magnetization 
 augmentation part    10.5956759 magnetization 

 Broyden mixing:
  rms(total) = 0.17720E-02    rms(broyden)= 0.17499E-02
  rms(prec ) = 0.38266E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09966866
  -1/2 Hartree   DENC   =      -125.02491412
  -V(xc)+E(xc)   XCENC  =       -64.94189456
  PAW double counting   =      2181.35715521    -2030.77116154
  entropy T*S    EENTRO =        -0.05990418
  eigenvalues    EBANDS =       232.36579406
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19135241 eV

  energy without entropy =      -38.13144822  energy(sigma->0) =      -38.17138434


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.32

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.2414631E-04  (-0.2544380E-04)
 number of electron   37.0000004 magnetization 
 augmentation part    10.5956881 magnetization 

 Broyden mixing:
  rms(total) = 0.16815E-02    rms(broyden)= 0.16763E-02
  rms(prec ) = 0.47149E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5612
  0.5612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09966866
  -1/2 Hartree   DENC   =      -125.02581803
  -V(xc)+E(xc)   XCENC  =       -64.94184127
  PAW double counting   =      2181.37723407    -2030.79161250
  entropy T*S    EENTRO =        -0.06004093
  eigenvalues    EBANDS =       232.36712939
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19137655 eV

  energy without entropy =      -38.13133563  energy(sigma->0) =      -38.17136291


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.1665919E-05  (-0.1737887E-05)
 number of electron   37.0000004 magnetization 
 augmentation part    10.5956835 magnetization 

 Broyden mixing:
  rms(total) = 0.11119E-02    rms(broyden)= 0.11065E-02
  rms(prec ) = 0.26948E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0897
  0.2791  1.9002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09966866
  -1/2 Hartree   DENC   =      -125.02558802
  -V(xc)+E(xc)   XCENC  =       -64.94183255
  PAW double counting   =      2181.38022211    -2030.79462291
  entropy T*S    EENTRO =        -0.05991465
  eigenvalues    EBANDS =       232.36678842
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19137489 eV

  energy without entropy =      -38.13146024  energy(sigma->0) =      -38.17140334


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.33

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1253350E-05  (-0.5326224E-06)
 number of electron   37.0000004 magnetization 
 augmentation part    10.5956734 magnetization 

 Broyden mixing:
  rms(total) = 0.29139E-03    rms(broyden)= 0.28881E-03
  rms(prec ) = 0.64348E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2261
  2.4561  0.9506  0.2716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09966866
  -1/2 Hartree   DENC   =      -125.02603813
  -V(xc)+E(xc)   XCENC  =       -64.94179676
  PAW double counting   =      2181.39547456    -2030.81008518
  entropy T*S    EENTRO =        -0.05997692
  eigenvalues    EBANDS =       232.36747609
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19137363 eV

  energy without entropy =      -38.13139671  energy(sigma->0) =      -38.17138133


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.22
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.25: CPU time    0.29

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.2285098E-07  (-0.3448741E-07)
 number of electron   37.0000004 magnetization 
 augmentation part    10.5956734 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09966866
  -1/2 Hartree   DENC   =      -125.02603672
  -V(xc)+E(xc)   XCENC  =       -64.94178484
  PAW double counting   =      2181.39988390    -2030.81454550
  entropy T*S    EENTRO =        -0.05996550
  eigenvalues    EBANDS =       232.36750229
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19137366 eV

  energy without entropy =      -38.13140816  energy(sigma->0) =      -38.17138516


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1193       2 -48.2359       3 -48.2359       4 -48.2359       5 -30.2206



 E-fermi :  11.6675     XC(G=0): -14.0570     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8812      2.00000
      2       2.7513      2.00000
      3       3.7593      2.00000
      4       3.7593      2.00000
      5       4.6965      2.00000
      6       5.1856      2.00000
      7       5.1856      2.00000
      8       6.1193      2.00000
      9       6.6082      2.00000
     10       6.8432      2.00000
     11       6.8433      2.00000
     12       7.3371      2.00000
     13       7.3372      2.00000
     14       8.6701      2.00000
     15       8.6701      2.00000
     16       8.8932      2.00000
     17       9.7897      2.00000
     18       9.7897      2.00000
     19      11.6897      0.81400
     20      11.6897      0.81395
     21      11.8017      0.10142
     22      12.3913      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3785      2.00000
      2       2.6831      2.00000
      3       3.6078      2.00000
      4       3.8801      2.00000
      5       4.3260      2.00000
      6       5.0964      2.00000
      7       5.1496      2.00000
      8       5.4676      2.00000
      9       6.5346      2.00000
     10       6.8657      2.00000
     11       6.8982      2.00000
     12       7.3438      2.00000
     13       7.3949      2.00000
     14       8.4789      2.00000
     15       8.4809      2.00000
     16       8.8421      2.00000
     17       9.6502      2.00000
     18       9.6629      2.00000
     19      11.7101      0.64873
     20      11.8052      0.08842
     21      11.8276      0.01976
     22      13.9559      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3785      2.00000
      2       2.6831      2.00000
      3       3.6078      2.00000
      4       3.8801      2.00000
      5       4.3260      2.00000
      6       5.0964      2.00000
      7       5.1496      2.00000
      8       5.4676      2.00000
      9       6.5345      2.00000
     10       6.8657      2.00000
     11       6.8983      2.00000
     12       7.3437      2.00000
     13       7.3950      2.00000
     14       8.4789      2.00000
     15       8.4809      2.00000
     16       8.8421      2.00000
     17       9.6502      2.00000
     18       9.6629      2.00000
     19      11.7101      0.64862
     20      11.8052      0.08844
     21      11.8276      0.01978
     22      13.9558      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3785      2.00000
      2       2.6831      2.00000
      3       3.6078      2.00000
      4       3.8801      2.00000
      5       4.3260      2.00000
      6       5.0964      2.00000
      7       5.1496      2.00000
      8       5.4676      2.00000
      9       6.5345      2.00000
     10       6.8657      2.00000
     11       6.8983      2.00000
     12       7.3437      2.00000
     13       7.3950      2.00000
     14       8.4789      2.00000
     15       8.4809      2.00000
     16       8.8421      2.00000
     17       9.6502      2.00000
     18       9.6629      2.00000
     19      11.7101      0.64865
     20      11.8052      0.08843
     21      11.8276      0.01980
     22      13.9558      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.213  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.213  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.172  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.213  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.172   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.012   0.012   0.000   0.012   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.021   0.000   0.415   0.013  -0.029   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.023   0.013   0.415   0.014   0.013  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.688  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.021  -0.013   1.528  -0.023   0.013   0.013   0.014   0.415   0.025  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.023   0.000  -0.023   1.688   0.000  -0.022   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.026   0.013   0.000   0.424   0.003   0.021   0.003   0.000   0.017  -0.012  -0.011   0.003  -0.011   0.001
  0.013   0.415   0.013   0.013  -0.022   0.003   0.424  -0.011   0.003   0.019   0.017  -0.012  -0.011  -0.011   0.003   0.001
 -0.029   0.014   0.188   0.014   0.000   0.021  -0.011   0.417  -0.011   0.000   0.000   0.000   0.002  -0.005   0.003   0.000
  0.013   0.013   0.013   0.415   0.022   0.003   0.003  -0.011   0.424  -0.019   0.017  -0.012   0.003  -0.011  -0.011   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.019   0.000  -0.019   0.417   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.012  -0.012   0.000  -0.012   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.002   0.003   0.004  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.011   0.003   0.003  -0.011  -0.004  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.17: CPU time    0.17
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.6789594E-04[ 0.106E-03, 0.297E-04]  d Energy = 0.6778827E-04 0.108E-06
 d Force =-0.1878173E-01[-0.185E-01,-0.191E-01]  d Ewald  =-0.1878159E-01-0.148E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191374 eV

  energy  without entropy=      -38.131408  energy(sigma->0) =      -38.171385


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.37   -939.37   -939.37    -16.96    -16.96    -16.96
  Hartree     41.67     41.68     41.68     -2.95     -2.95     -2.95
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.34    140.33    140.33     16.46     16.45     16.46
  n-local    -36.12    -36.12    -36.12     -0.66     -0.66     -0.66
  augment    156.11    156.11    156.11      0.19      0.19      0.19
  Kinetic    489.14    489.14    489.14      0.65      0.65      0.65
  -------------------------------------------------------------------------------------
  Total       11.41     11.41     11.41     -3.15     -3.15     -3.15
  in kB      321.88    321.88    321.87    -88.91    -88.90    -88.90
  external pressure =      321.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.717E+01 -.716E+01 -.716E+01   0.683E+01 0.682E+01 0.682E+01   0.340E+00 0.340E+00 0.340E+00   0.106E-02 0.105E-02 0.106E-02
   -.358E+00 0.431E+01 0.431E+01   -.101E+01 -.350E+01 -.350E+01   0.137E+01 -.794E+00 -.794E+00   -.643E-03 -.143E-02 -.144E-02
   0.432E+01 -.343E+00 0.430E+01   -.351E+01 -.102E+01 -.350E+01   -.794E+00 0.137E+01 -.794E+00   -.141E-02 -.704E-03 -.141E-02
   0.432E+01 0.431E+01 -.344E+00   -.352E+01 -.350E+01 -.102E+01   -.794E+00 -.794E+00 0.137E+01   -.141E-02 -.140E-02 -.690E-03
   -.106E+01 -.106E+01 -.106E+01   0.121E+01 0.121E+01 0.121E+01   -.165E+00 -.165E+00 -.165E+00   -.147E-03 -.789E-04 -.774E-04
 -----------------------------------------------------------------------------------------------
   0.495E-01 0.496E-01 0.495E-01   0.111E-14 -.155E-14 0.355E-14   -.466E-01 -.467E-01 -.465E-01   -.254E-02 -.256E-02 -.256E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.000064     -0.000561     -0.000717
      0.42381      2.43050      2.43049        -0.000316      0.006313      0.006273
      2.43052      0.42383      2.43049         0.005880     -0.001381      0.006603
      2.43053      2.43049      0.42382         0.005571      0.006489     -0.001084
      1.77876      1.77876      1.77876        -0.011070     -0.010860     -0.011074
 -----------------------------------------------------------------------------------
    total drift:                                0.000376      0.000374      0.000390


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    6 Rot    1

 Dimer: Projection
 Dimer: N*F0   5.9362707823742413E-003
 Dimer: F0sq   1.7670896702510972E-004
 Dimer: Feffsq    1.7670896702510963E-004
 
 Dimer: CN      -3.057167
 Dimer: F0       0.013293
 Dimer: FN       0.065994

 Dimer: Trial Rotation
 Dimer: Gam     -0.030854
 Dimer: FN1      0.063757

  FORCES: max atom, RMS     0.007558    0.005945
  FORCE total and by dimension    0.013293    0.004598
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    1.92: CPU time    2.00


----------------------------------------- Iteration   25(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.29

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819120E+02  (-0.3383559E-02)
 number of electron   37.0000012 magnetization 
 augmentation part    10.5957286 magnetization 

 Broyden mixing:
  rms(total) = 0.23249E-02    rms(broyden)= 0.22846E-02
  rms(prec ) = 0.60601E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.08112179
  -1/2 Hartree   DENC   =      -125.05355369
  -V(xc)+E(xc)   XCENC  =       -64.94200103
  PAW double counting   =      2181.39968991    -2030.81436378
  entropy T*S    EENTRO =        -0.05987123
  eigenvalues    EBANDS =       232.37677600
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19120423 eV

  energy without entropy =      -38.13133300  energy(sigma->0) =      -38.17124715


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.6349157E-04  (-0.7396394E-04)
 number of electron   37.0000012 magnetization 
 augmentation part    10.5954398 magnetization 

 Broyden mixing:
  rms(total) = 0.37287E-02    rms(broyden)= 0.37112E-02
  rms(prec ) = 0.11930E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3297
  0.3297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.08112179
  -1/2 Hartree   DENC   =      -125.05438328
  -V(xc)+E(xc)   XCENC  =       -64.94204117
  PAW double counting   =      2181.42420040    -2030.83975881
  entropy T*S    EENTRO =        -0.05980564
  eigenvalues    EBANDS =       232.37840119
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19126772 eV

  energy without entropy =      -38.13146208  energy(sigma->0) =      -38.17133251


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.36

 eigenvalue-minimisations  :   258
 total energy-change (2. order) : 0.1818805E-04  (-0.1388374E-04)
 number of electron   37.0000012 magnetization 
 augmentation part    10.5954476 magnetization 

 Broyden mixing:
  rms(total) = 0.13637E-02    rms(broyden)= 0.13423E-02
  rms(prec ) = 0.30269E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6661
  0.2917  1.0404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.08112179
  -1/2 Hartree   DENC   =      -125.05405842
  -V(xc)+E(xc)   XCENC  =       -64.94205947
  PAW double counting   =      2181.42802779    -2030.84384969
  entropy T*S    EENTRO =        -0.05986001
  eigenvalues    EBANDS =       232.37843069
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19124953 eV

  energy without entropy =      -38.13138952  energy(sigma->0) =      -38.17129620


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.22: CPU time    0.29
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.38

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.3242561E-05  (-0.7003129E-06)
 number of electron   37.0000012 magnetization 
 augmentation part    10.5954328 magnetization 

 Broyden mixing:
  rms(total) = 0.95398E-03    rms(broyden)= 0.95343E-03
  rms(prec ) = 0.20630E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0660
  2.0117  0.9086  0.2778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.08112179
  -1/2 Hartree   DENC   =      -125.05317792
  -V(xc)+E(xc)   XCENC  =       -64.94208808
  PAW double counting   =      2181.43380169    -2030.85007911
  entropy T*S    EENTRO =        -0.05984471
  eigenvalues    EBANDS =       232.37802227
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19124629 eV

  energy without entropy =      -38.13140158  energy(sigma->0) =      -38.17129805


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.32

 eigenvalue-minimisations  :   222
 total energy-change (2. order) : 0.1449301E-05  (-0.8747950E-06)
 number of electron   37.0000012 magnetization 
 augmentation part    10.5954353 magnetization 

 Broyden mixing:
  rms(total) = 0.45293E-03    rms(broyden)= 0.45100E-03
  rms(prec ) = 0.14713E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9871
  2.2927  0.2785  0.8241  0.5529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.08112179
  -1/2 Hartree   DENC   =      -125.05132803
  -V(xc)+E(xc)   XCENC  =       -64.94214755
  PAW double counting   =      2181.44945363    -2030.86695151
  entropy T*S    EENTRO =        -0.05987544
  eigenvalues    EBANDS =       232.37748448
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19124484 eV

  energy without entropy =      -38.13136941  energy(sigma->0) =      -38.17128636


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.36

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1538618E-06  (-0.1520501E-06)
 number of electron   37.0000012 magnetization 
 augmentation part    10.5954317 magnetization 

 Broyden mixing:
  rms(total) = 0.23036E-03    rms(broyden)= 0.22748E-03
  rms(prec ) = 0.73741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9578
  2.4858  0.8710  0.8710  0.2747  0.2866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.08112179
  -1/2 Hartree   DENC   =      -125.05103597
  -V(xc)+E(xc)   XCENC  =       -64.94215318
  PAW double counting   =      2181.45138913    -2030.86903318
  entropy T*S    EENTRO =        -0.05983416
  eigenvalues    EBANDS =       232.37730309
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19124469 eV

  energy without entropy =      -38.13141053  energy(sigma->0) =      -38.17129997


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.15: CPU time    0.15
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.21: CPU time    0.22

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.9373244E-07  (-0.2744461E-07)
 number of electron   37.0000012 magnetization 
 augmentation part    10.5954317 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.08112179
  -1/2 Hartree   DENC   =      -125.05105385
  -V(xc)+E(xc)   XCENC  =       -64.94215362
  PAW double counting   =      2181.45271870    -2030.87045743
  entropy T*S    EENTRO =        -0.05984861
  eigenvalues    EBANDS =       232.37743064
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19124459 eV

  energy without entropy =      -38.13139598  energy(sigma->0) =      -38.17129506


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1188       2 -48.2362       3 -48.2359       4 -48.2360       5 -30.2058



 E-fermi :  11.6677     XC(G=0): -14.0570     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8751      2.00000
      2       2.7516      2.00000
      3       3.7583      2.00000
      4       3.7599      2.00000
      5       4.6946      2.00000
      6       5.1848      2.00000
      7       5.1854      2.00000
      8       6.1191      2.00000
      9       6.6080      2.00000
     10       6.8396      2.00000
     11       6.8402      2.00000
     12       7.3404      2.00000
     13       7.3423      2.00000
     14       8.6687      2.00000
     15       8.6694      2.00000
     16       8.8939      2.00000
     17       9.7919      2.00000
     18       9.7924      2.00000
     19      11.6887      0.82332
     20      11.6904      0.80915
     21      11.8033      0.09606
     22      12.3870      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3737      2.00000
      2       2.6854      2.00000
      3       3.6064      2.00000
      4       3.8805      2.00000
      5       4.3282      2.00000
      6       5.0960      2.00000
      7       5.1502      2.00000
      8       5.4651      2.00000
      9       6.5342      2.00000
     10       6.8621      2.00000
     11       6.8952      2.00000
     12       7.3465      2.00000
     13       7.4000      2.00000
     14       8.4776      2.00000
     15       8.4799      2.00000
     16       8.8422      2.00000
     17       9.6518      2.00000
     18       9.6652      2.00000
     19      11.7098      0.65250
     20      11.8047      0.09085
     21      11.8279      0.01947
     22      13.9507      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3699      2.00000
      2       2.6847      2.00000
      3       3.6075      2.00000
      4       3.8801      2.00000
      5       4.3245      2.00000
      6       5.0956      2.00000
      7       5.1492      2.00000
      8       5.4611      2.00000
      9       6.5352      2.00000
     10       6.8629      2.00000
     11       6.8948      2.00000
     12       7.3484      2.00000
     13       7.3984      2.00000
     14       8.4762      2.00000
     15       8.4790      2.00000
     16       8.8426      2.00000
     17       9.6503      2.00000
     18       9.6651      2.00000
     19      11.7106      0.64587
     20      11.8050      0.08967
     21      11.8283      0.01837
     22      13.9571      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3704      2.00000
      2       2.6848      2.00000
      3       3.6073      2.00000
      4       3.8801      2.00000
      5       4.3249      2.00000
      6       5.0957      2.00000
      7       5.1493      2.00000
      8       5.4616      2.00000
      9       6.5351      2.00000
     10       6.8628      2.00000
     11       6.8950      2.00000
     12       7.3481      2.00000
     13       7.3987      2.00000
     14       8.4761      2.00000
     15       8.4794      2.00000
     16       8.8425      2.00000
     17       9.6505      2.00000
     18       9.6651      2.00000
     19      11.7105      0.64642
     20      11.8050      0.08975
     21      11.8282      0.01858
     22      13.9563      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.213  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.213  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.172  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.213  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.172   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.012   0.012   0.000   0.012   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.020   0.026  -0.021   0.000   0.415   0.012  -0.029   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.020   1.528  -0.013  -0.020   0.023   0.012   0.415   0.014   0.012  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.688  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.020  -0.013   1.528  -0.023   0.013   0.012   0.015   0.415   0.025  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.023   0.000  -0.023   1.687   0.000  -0.022   0.000   0.023   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.012  -0.026   0.013   0.000   0.424   0.003   0.022   0.003   0.000   0.017  -0.011  -0.011   0.003  -0.012   0.001
  0.012   0.415   0.013   0.012  -0.022   0.003   0.423  -0.011   0.003   0.019   0.017  -0.011  -0.011  -0.012   0.003   0.001
 -0.029   0.014   0.188   0.015   0.000   0.022  -0.011   0.417  -0.011   0.000   0.000   0.000   0.003  -0.005   0.003   0.000
  0.013   0.012   0.013   0.415   0.023   0.003   0.003  -0.011   0.424  -0.019   0.017  -0.011   0.003  -0.011  -0.012   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.019   0.000  -0.019   0.417   0.000   0.000   0.005   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.003   0.003   0.005  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.012  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.012   0.003   0.003  -0.012  -0.004  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.1288322E-03[-0.259E-03, 0.171E-05]  d Energy =-0.1290618E-03 0.230E-06
 d Force =-0.1854668E-01[-0.201E-01,-0.170E-01]  d Ewald  =-0.1854687E-01 0.191E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191245 eV

  energy  without entropy=      -38.131396  energy(sigma->0) =      -38.171295


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.46   -939.30   -939.32    -16.91    -17.12    -16.88
  Hartree     41.68     41.69     41.69     -2.94     -2.98     -2.94
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.38    140.28    140.28     16.41     16.61     16.38
  n-local    -36.11    -36.09    -36.09     -0.66     -0.67     -0.66
  augment    156.11    156.10    156.10      0.20      0.20      0.20
  Kinetic    489.15    489.13    489.13      0.65      0.66      0.65
  -------------------------------------------------------------------------------------
  Total       11.39     11.43     11.42     -3.13     -3.18     -3.13
  in kB      321.33    322.53    322.39    -88.43    -89.61    -88.28
  external pressure =      322.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.739E+01 -.764E+01 -.760E+01   0.706E+01 0.732E+01 0.727E+01   0.342E+00 0.352E+00 0.351E+00   0.816E-03 0.149E-02 0.139E-02
   -.756E+00 0.481E+01 0.476E+01   -.576E+00 -.404E+01 -.399E+01   0.138E+01 -.808E+00 -.805E+00   0.213E-03 -.283E-02 -.228E-02
   0.456E+01 -.792E+00 0.472E+01   -.377E+01 -.553E+00 -.393E+01   -.797E+00 0.137E+01 -.807E+00   -.126E-02 0.203E-02 -.392E-02
   0.458E+01 0.476E+01 -.762E+00   -.379E+01 -.398E+01 -.582E+00   -.798E+00 -.807E+00 0.137E+01   -.124E-02 -.405E-02 0.163E-02
   -.966E+00 -.108E+01 -.107E+01   0.109E+01 0.125E+01 0.123E+01   -.153E+00 -.173E+00 -.171E+00   0.681E-04 -.207E-03 -.162E-03
 -----------------------------------------------------------------------------------------------
   0.300E-01 0.653E-01 0.612E-01   0.200E-14 0.266E-14 -.266E-14   -.284E-01 -.616E-01 -.578E-01   -.140E-02 -.356E-02 -.334E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.009706      0.029229      0.026535
      0.42352      2.43174      2.43154         0.046432     -0.034082     -0.030142
      2.43097      0.42378      2.43188        -0.010797      0.031683     -0.023414
      2.43103      2.43194      0.42381        -0.013189     -0.025724      0.031646
      1.78144      1.77894      1.77924        -0.032151     -0.001106     -0.004624
 -----------------------------------------------------------------------------------
    total drift:                                0.000218      0.000106      0.000133


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    6 Rot    1

 Dimer: Rotation
 Dimer: FN2    -12.191042
 Dimer: Th       0.149822

 Dimer: Projection
 Dimer: N*F0   5.9598214588133747E-003
 Dimer: F0sq   1.7670896702510972E-004
 Dimer: Feffsq    1.7670896702510963E-004
 
 Dimer: FN < FNMax

  FORCES: max atom, RMS     0.007600    0.005945
  FORCE total and by dimension    0.013293    0.004630
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      0.570010


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.57: CPU time    2.70


----------------------------------------- Iteration   26(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.29

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819123E+02  (-0.4638335E-02)
 number of electron   37.0000013 magnetization 
 augmentation part    10.5952008 magnetization 

 Broyden mixing:
  rms(total) = 0.34979E-02    rms(broyden)= 0.34523E-02
  rms(prec ) = 0.78323E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11676518
  -1/2 Hartree   DENC   =      -125.01797898
  -V(xc)+E(xc)   XCENC  =       -64.94257076
  PAW double counting   =      2181.45293362    -2030.87069058
  entropy T*S    EENTRO =        -0.05994236
  eigenvalues    EBANDS =       232.38054642
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19122645 eV

  energy without entropy =      -38.13128409  energy(sigma->0) =      -38.17124566


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.03
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.36

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.9739752E-04  (-0.1138114E-03)
 number of electron   37.0000013 magnetization 
 augmentation part    10.5956022 magnetization 

 Broyden mixing:
  rms(total) = 0.39556E-02    rms(broyden)= 0.39396E-02
  rms(prec ) = 0.11913E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4398
  0.4398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11676518
  -1/2 Hartree   DENC   =      -125.01423990
  -V(xc)+E(xc)   XCENC  =       -64.94259063
  PAW double counting   =      2181.41072513    -2030.82715203
  entropy T*S    EENTRO =        -0.05981844
  eigenvalues    EBANDS =       232.37527583
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19132384 eV

  energy without entropy =      -38.13150540  energy(sigma->0) =      -38.17138436


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.36

 eigenvalue-minimisations  :   254
 total energy-change (2. order) : 0.1581467E-04  (-0.1647567E-04)
 number of electron   37.0000013 magnetization 
 augmentation part    10.5956282 magnetization 

 Broyden mixing:
  rms(total) = 0.20131E-02    rms(broyden)= 0.19962E-02
  rms(prec ) = 0.44293E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9902
  0.2905  1.6898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11676518
  -1/2 Hartree   DENC   =      -125.01495383
  -V(xc)+E(xc)   XCENC  =       -64.94258021
  PAW double counting   =      2181.40448942    -2030.82067684
  entropy T*S    EENTRO =        -0.05993952
  eigenvalues    EBANDS =       232.37587676
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130803 eV

  energy without entropy =      -38.13136851  energy(sigma->0) =      -38.17132819


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.4892440E-05  (-0.2296128E-05)
 number of electron   37.0000013 magnetization 
 augmentation part    10.5956109 magnetization 

 Broyden mixing:
  rms(total) = 0.93852E-03    rms(broyden)= 0.93606E-03
  rms(prec ) = 0.20260E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1725
  2.3532  0.8832  0.2809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11676518
  -1/2 Hartree   DENC   =      -125.01661642
  -V(xc)+E(xc)   XCENC  =       -64.94254419
  PAW double counting   =      2181.38048851    -2030.79572692
  entropy T*S    EENTRO =        -0.05988499
  eigenvalues    EBANDS =       232.37650467
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130314 eV

  energy without entropy =      -38.13141815  energy(sigma->0) =      -38.17134147


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.36

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2247977E-06  (-0.6287493E-06)
 number of electron   37.0000013 magnetization 
 augmentation part    10.5956080 magnetization 

 Broyden mixing:
  rms(total) = 0.71329E-03    rms(broyden)= 0.71043E-03
  rms(prec ) = 0.24084E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9836
  2.3996  0.9137  0.2819  0.3391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11676518
  -1/2 Hartree   DENC   =      -125.01781922
  -V(xc)+E(xc)   XCENC  =       -64.94252111
  PAW double counting   =      2181.36217719    -2030.77675489
  entropy T*S    EENTRO =        -0.05995135
  eigenvalues    EBANDS =       232.37708982
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130336 eV

  energy without entropy =      -38.13135201  energy(sigma->0) =      -38.17131958


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.7248147E-06  (-0.2967706E-06)
 number of electron   37.0000013 magnetization 
 augmentation part    10.5956089 magnetization 

 Broyden mixing:
  rms(total) = 0.19489E-03    rms(broyden)= 0.18854E-03
  rms(prec ) = 0.54840E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0354
  2.4401  1.0878  1.0878  0.2895  0.2721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11676518
  -1/2 Hartree   DENC   =      -125.01773252
  -V(xc)+E(xc)   XCENC  =       -64.94251926
  PAW double counting   =      2181.35997665    -2030.77445519
  entropy T*S    EENTRO =        -0.05989620
  eigenvalues    EBANDS =       232.37684769
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130264 eV

  energy without entropy =      -38.13140644  energy(sigma->0) =      -38.17133724


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.19: CPU time    0.19
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1248619E-06  (-0.4791116E-07)
 number of electron   37.0000013 magnetization 
 augmentation part    10.5956095 magnetization 

 Broyden mixing:
  rms(total) = 0.76161E-04    rms(broyden)= 0.75841E-04
  rms(prec ) = 0.18485E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1145
  2.4634  1.7724  0.2886  0.2715  0.9113  0.9797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11676518
  -1/2 Hartree   DENC   =      -125.01767537
  -V(xc)+E(xc)   XCENC  =       -64.94252025
  PAW double counting   =      2181.35993705    -2030.77435831
  entropy T*S    EENTRO =        -0.05990622
  eigenvalues    EBANDS =       232.37674439
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130251 eV

  energy without entropy =      -38.13139629  energy(sigma->0) =      -38.17133377


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   8)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.13: CPU time    0.13
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.18: CPU time    0.19

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.2455408E-08  (-0.7149395E-08)
 number of electron   37.0000013 magnetization 
 augmentation part    10.5956095 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11676518
  -1/2 Hartree   DENC   =      -125.01769756
  -V(xc)+E(xc)   XCENC  =       -64.94252084
  PAW double counting   =      2181.36023025    -2030.77464021
  entropy T*S    EENTRO =        -0.05990444
  eigenvalues    EBANDS =       232.37675409
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130251 eV

  energy without entropy =      -38.13139807  energy(sigma->0) =      -38.17133436


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1174       2 -48.2364       3 -48.2365       4 -48.2364       5 -30.2189



 E-fermi :  11.6679     XC(G=0): -14.0571     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8803      2.00000
      2       2.7517      2.00000
      3       3.7595      2.00000
      4       3.7596      2.00000
      5       4.6935      2.00000
      6       5.1864      2.00000
      7       5.1866      2.00000
      8       6.1264      2.00000
      9       6.6131      2.00000
     10       6.8418      2.00000
     11       6.8422      2.00000
     12       7.3366      2.00000
     13       7.3376      2.00000
     14       8.6698      2.00000
     15       8.6703      2.00000
     16       8.8921      2.00000
     17       9.7897      2.00000
     18       9.7900      2.00000
     19      11.6899      0.81518
     20      11.6901      0.81361
     21      11.8013      0.10444
     22      12.3818     -0.00001

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3761      2.00000
      2       2.6829      2.00000
      3       3.6057      2.00000
      4       3.8802      2.00000
      5       4.3249      2.00000
      6       5.0967      2.00000
      7       5.1506      2.00000
      8       5.4740      2.00000
      9       6.5356      2.00000
     10       6.8646      2.00000
     11       6.8977      2.00000
     12       7.3446      2.00000
     13       7.3949      2.00000
     14       8.4770      2.00000
     15       8.4814      2.00000
     16       8.8396      2.00000
     17       9.6501      2.00000
     18       9.6627      2.00000
     19      11.7103      0.65010
     20      11.8062      0.08620
     21      11.8278      0.02021
     22      13.9577      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3759      2.00000
      2       2.6827      2.00000
      3       3.6057      2.00000
      4       3.8802      2.00000
      5       4.3248      2.00000
      6       5.0967      2.00000
      7       5.1504      2.00000
      8       5.4736      2.00000
      9       6.5348      2.00000
     10       6.8646      2.00000
     11       6.8982      2.00000
     12       7.3440      2.00000
     13       7.3952      2.00000
     14       8.4772      2.00000
     15       8.4824      2.00000
     16       8.8398      2.00000
     17       9.6503      2.00000
     18       9.6628      2.00000
     19      11.7105      0.64849
     20      11.8061      0.08645
     21      11.8278      0.02002
     22      13.9581      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3759      2.00000
      2       2.6828      2.00000
      3       3.6059      2.00000
      4       3.8802      2.00000
      5       4.3247      2.00000
      6       5.0968      2.00000
      7       5.1504      2.00000
      8       5.4736      2.00000
      9       6.5350      2.00000
     10       6.8648      2.00000
     11       6.8978      2.00000
     12       7.3442      2.00000
     13       7.3948      2.00000
     14       8.4772      2.00000
     15       8.4821      2.00000
     16       8.8399      2.00000
     17       9.6502      2.00000
     18       9.6629      2.00000
     19      11.7104      0.64897
     20      11.8061      0.08649
     21      11.8279      0.01983
     22      13.9584      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.212  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.212  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.171  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.212  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.171   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.021   0.000   0.415   0.013  -0.028   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.022   0.013   0.415   0.014   0.013  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.687  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.021  -0.013   1.528  -0.022   0.013   0.013   0.014   0.415   0.025  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.022   0.000  -0.022   1.687   0.000  -0.022   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.026   0.013   0.000   0.423   0.002   0.021   0.002   0.000   0.017  -0.011  -0.011   0.003  -0.011   0.001
  0.013   0.415   0.013   0.013  -0.022   0.002   0.423  -0.011   0.002   0.019   0.017  -0.011  -0.011  -0.011   0.003   0.001
 -0.028   0.014   0.188   0.014   0.000   0.021  -0.011   0.416  -0.011   0.000   0.000   0.000   0.003  -0.005   0.003   0.000
  0.013   0.013   0.013   0.415   0.022   0.002   0.002  -0.011   0.423  -0.019   0.017  -0.011   0.003  -0.011  -0.011   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.019   0.000  -0.019   0.416   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.003   0.003   0.004  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.011   0.003   0.003  -0.011  -0.004  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.17
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.5715613E-04[ 0.506E-04, 0.637E-04]  d Energy = 0.5791428E-04-0.758E-06
 d Force = 0.3564725E-01[ 0.349E-01, 0.363E-01]  d Ewald  = 0.3564339E-01 0.387E-05


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191303 eV

  energy  without entropy=      -38.131398  energy(sigma->0) =      -38.171334


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.39   -939.36   -939.37    -16.97    -16.99    -16.98
  Hartree     41.67     41.68     41.67     -2.95     -2.96     -2.95
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.36    140.32    140.34     16.48     16.49     16.48
  n-local    -36.12    -36.12    -36.12     -0.66     -0.66     -0.66
  augment    156.11    156.11    156.11      0.19      0.19      0.19
  Kinetic    489.14    489.14    489.14      0.65      0.65      0.65
  -------------------------------------------------------------------------------------
  Total       11.40     11.40     11.40     -3.15     -3.16     -3.15
  in kB      321.63    321.77    321.78    -88.93    -89.07    -88.94
  external pressure =      321.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.728E+01 -.725E+01 -.730E+01   0.696E+01 0.693E+01 0.698E+01   0.332E+00 0.334E+00 0.334E+00   0.151E-03 0.526E-03 0.412E-03
   -.334E+00 0.437E+01 0.443E+01   -.103E+01 -.358E+01 -.364E+01   0.136E+01 -.794E+00 -.796E+00   0.198E-03 -.300E-03 -.208E-03
   0.439E+01 -.213E+00 0.436E+01   -.360E+01 -.116E+01 -.357E+01   -.793E+00 0.136E+01 -.790E+00   -.521E-04 0.493E-03 -.134E-03
   0.439E+01 0.431E+01 -.285E+00   -.360E+01 -.352E+01 -.108E+01   -.793E+00 -.789E+00 0.136E+01   -.494E-04 -.264E-03 0.458E-03
   -.110E+01 -.114E+01 -.114E+01   0.127E+01 0.133E+01 0.132E+01   -.174E+00 -.179E+00 -.178E+00   -.159E-04 0.276E-04 -.905E-04
 -----------------------------------------------------------------------------------------------
   0.642E-01 0.699E-01 0.701E-01   -.377E-14 0.577E-14 -.444E-14   -.640E-01 -.699E-01 -.701E-01   0.232E-03 0.482E-03 0.437E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.007128      0.007608      0.009710
      0.42402      2.43073      2.43087         0.002001     -0.005135     -0.009240
      2.43060      0.42437      2.43055        -0.003465     -0.011776      0.001059
      2.43056      2.43045      0.42424        -0.003394      0.003455     -0.007084
      1.78447      1.78425      1.78423        -0.002270      0.005847      0.005555
 -----------------------------------------------------------------------------------
    total drift:                                0.000417      0.000475      0.000481


--------------------------------------------------------------------------------------------------------


 Dimer: Projection
 Dimer: N*F0  -7.1657078233630092E-003
 Dimer: F0sq   4.1137905694482759E-004
 Dimer: Feffsq    4.1137905694482759E-004
 
  FORCES: max atom, RMS     0.011571    0.009071
  FORCE total and by dimension    0.020282    0.011116
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature      4.232476
 OPT: CG step_size     -0.002949


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.89: CPU time    2.96


----------------------------------------- Iteration   27(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.22
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.30

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819129E+02  (-0.6472557E-03)
 number of electron   37.0000009 magnetization 
 augmentation part    10.5955852 magnetization 

 Broyden mixing:
  rms(total) = 0.10388E-02    rms(broyden)= 0.10216E-02
  rms(prec ) = 0.21306E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11777070
  -1/2 Hartree   DENC   =      -125.01450134
  -V(xc)+E(xc)   XCENC  =       -64.94242951
  PAW double counting   =      2181.36044098    -2030.77485446
  entropy T*S    EENTRO =        -0.05993414
  eigenvalues    EBANDS =       232.37451402
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19129377 eV

  energy without entropy =      -38.13135963  energy(sigma->0) =      -38.17131573


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.33

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.1055890E-04  (-0.1111753E-04)
 number of electron   37.0000009 magnetization 
 augmentation part    10.5956503 magnetization 

 Broyden mixing:
  rms(total) = 0.88506E-03    rms(broyden)= 0.88249E-03
  rms(prec ) = 0.22112E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6976
  0.6976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11777070
  -1/2 Hartree   DENC   =      -125.01459712
  -V(xc)+E(xc)   XCENC  =       -64.94243266
  PAW double counting   =      2181.36204658    -2030.77643067
  entropy T*S    EENTRO =        -0.05996311
  eigenvalues    EBANDS =       232.37460198
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130433 eV

  energy without entropy =      -38.13134122  energy(sigma->0) =      -38.17131663


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.2848135E-06  (-0.5719116E-06)
 number of electron   37.0000009 magnetization 
 augmentation part    10.5956433 magnetization 

 Broyden mixing:
  rms(total) = 0.68805E-03    rms(broyden)= 0.68603E-03
  rms(prec ) = 0.16549E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9497
  0.3179  1.5815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11777070
  -1/2 Hartree   DENC   =      -125.01475002
  -V(xc)+E(xc)   XCENC  =       -64.94242860
  PAW double counting   =      2181.36128661    -2030.77562685
  entropy T*S    EENTRO =        -0.05991286
  eigenvalues    EBANDS =       232.37465700
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130405 eV

  energy without entropy =      -38.13139119  energy(sigma->0) =      -38.17133310


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.31
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.39

 eigenvalue-minimisations  :   244
 total energy-change (2. order) : 0.5183551E-06  (-0.1658229E-06)
 number of electron   37.0000009 magnetization 
 augmentation part    10.5956369 magnetization 

 Broyden mixing:
  rms(total) = 0.35595E-03    rms(broyden)= 0.35476E-03
  rms(prec ) = 0.78005E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2430
  2.5384  0.9137  0.2767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11777070
  -1/2 Hartree   DENC   =      -125.01533210
  -V(xc)+E(xc)   XCENC  =       -64.94242086
  PAW double counting   =      2181.36046298    -2030.77475076
  entropy T*S    EENTRO =        -0.05994533
  eigenvalues    EBANDS =       232.37521187
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130353 eV

  energy without entropy =      -38.13135820  energy(sigma->0) =      -38.17132175


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.22: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.29

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.5554229E-07  (-0.8638036E-07)
 number of electron   37.0000009 magnetization 
 augmentation part    10.5956369 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11777070
  -1/2 Hartree   DENC   =      -125.01570556
  -V(xc)+E(xc)   XCENC  =       -64.94241441
  PAW double counting   =      2181.35831484    -2030.77252296
  entropy T*S    EENTRO =        -0.05993037
  eigenvalues    EBANDS =       232.37548432
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130347 eV

  energy without entropy =      -38.13137311  energy(sigma->0) =      -38.17132669


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1176       2 -48.2361       3 -48.2365       4 -48.2364       5 -30.2197



 E-fermi :  11.6678     XC(G=0): -14.0571     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8809      2.00000
      2       2.7516      2.00000
      3       3.7594      2.00000
      4       3.7595      2.00000
      5       4.6944      2.00000
      6       5.1863      2.00000
      7       5.1864      2.00000
      8       6.1245      2.00000
      9       6.6125      2.00000
     10       6.8427      2.00000
     11       6.8428      2.00000
     12       7.3364      2.00000
     13       7.3369      2.00000
     14       8.6704      2.00000
     15       8.6707      2.00000
     16       8.8924      2.00000
     17       9.7896      2.00000
     18       9.7897      2.00000
     19      11.6899      0.81407
     20      11.6900      0.81287
     21      11.8013      0.10382
     22      12.3841     -0.00001

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3771      2.00000
      2       2.6829      2.00000
      3       3.6064      2.00000
      4       3.8804      2.00000
      5       4.3252      2.00000
      6       5.0969      2.00000
      7       5.1504      2.00000
      8       5.4727      2.00000
      9       6.5350      2.00000
     10       6.8649      2.00000
     11       6.8983      2.00000
     12       7.3438      2.00000
     13       7.3947      2.00000
     14       8.4780      2.00000
     15       8.4815      2.00000
     16       8.8404      2.00000
     17       9.6500      2.00000
     18       9.6628      2.00000
     19      11.7101      0.65011
     20      11.8059      0.08687
     21      11.8277      0.01995
     22      13.9575      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3770      2.00000
      2       2.6828      2.00000
      3       3.6064      2.00000
      4       3.8803      2.00000
      5       4.3251      2.00000
      6       5.0969      2.00000
      7       5.1503      2.00000
      8       5.4724      2.00000
      9       6.5347      2.00000
     10       6.8650      2.00000
     11       6.8985      2.00000
     12       7.3435      2.00000
     13       7.3949      2.00000
     14       8.4780      2.00000
     15       8.4819      2.00000
     16       8.8405      2.00000
     17       9.6501      2.00000
     18       9.6628      2.00000
     19      11.7103      0.64914
     20      11.8058      0.08717
     21      11.8278      0.01978
     22      13.9576      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3770      2.00000
      2       2.6828      2.00000
      3       3.6064      2.00000
      4       3.8803      2.00000
      5       4.3251      2.00000
      6       5.0969      2.00000
      7       5.1503      2.00000
      8       5.4724      2.00000
      9       6.5348      2.00000
     10       6.8650      2.00000
     11       6.8984      2.00000
     12       7.3436      2.00000
     13       7.3947      2.00000
     14       8.4780      2.00000
     15       8.4818      2.00000
     16       8.8405      2.00000
     17       9.6501      2.00000
     18       9.6628      2.00000
     19      11.7102      0.64936
     20      11.8058      0.08718
     21      11.8278      0.01971
     22      13.9577      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.213  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.213  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.171  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.213  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.171   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.021   0.000   0.415   0.013  -0.028   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.022   0.013   0.415   0.014   0.013  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.687  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.021  -0.013   1.528  -0.022   0.013   0.013   0.014   0.415   0.025  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.022   0.000  -0.022   1.687   0.000  -0.022   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.026   0.013   0.000   0.423   0.002   0.021   0.002   0.000   0.017  -0.011  -0.011   0.003  -0.011   0.001
  0.013   0.415   0.013   0.013  -0.022   0.002   0.423  -0.011   0.002   0.019   0.017  -0.011  -0.011  -0.011   0.003   0.001
 -0.028   0.014   0.188   0.014   0.000   0.021  -0.011   0.416  -0.011   0.000   0.000   0.000   0.002  -0.005   0.003   0.000
  0.013   0.013   0.013   0.415   0.022   0.002   0.002  -0.011   0.423  -0.019   0.017  -0.011   0.003  -0.011  -0.011   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.019   0.000  -0.019   0.416   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.002   0.003   0.004  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.011   0.003   0.003  -0.011  -0.004  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.1450905E-05[ 0.273E-05, 0.175E-06]  d Energy = 0.9656016E-06 0.485E-06
 d Force = 0.1005475E-02[ 0.989E-03, 0.102E-02]  d Ewald  = 0.1005526E-02-0.506E-07


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191303 eV

  energy  without entropy=      -38.131373  energy(sigma->0) =      -38.171327


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.38   -939.37   -939.37    -16.98    -16.98    -16.98
  Hartree     41.67     41.67     41.67     -2.95     -2.95     -2.95
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.35    140.33    140.34     16.47     16.48     16.47
  n-local    -36.12    -36.12    -36.12     -0.66     -0.66     -0.66
  augment    156.11    156.11    156.11      0.19      0.19      0.19
  Kinetic    489.14    489.14    489.14      0.65      0.65      0.65
  -------------------------------------------------------------------------------------
  Total       11.40     11.40     11.40     -3.15     -3.15     -3.15
  in kB      321.68    321.75    321.75    -88.93    -88.98    -88.93
  external pressure =      321.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.719E+01 -.717E+01 -.719E+01   0.686E+01 0.684E+01 0.686E+01   0.331E+00 0.332E+00 0.332E+00   -.428E-03 -.270E-03 -.568E-03
   -.306E+00 0.431E+01 0.434E+01   -.106E+01 -.352E+01 -.355E+01   0.136E+01 -.793E+00 -.794E+00   0.981E-03 0.100E-02 0.170E-02
   0.433E+01 -.248E+00 0.431E+01   -.354E+01 -.112E+01 -.352E+01   -.793E+00 0.136E+01 -.791E+00   0.149E-02 0.109E-02 0.113E-02
   0.433E+01 0.429E+01 -.278E+00   -.354E+01 -.349E+01 -.109E+01   -.793E+00 -.791E+00 0.136E+01   0.135E-02 0.567E-03 0.486E-03
   -.110E+01 -.112E+01 -.112E+01   0.127E+01 0.130E+01 0.129E+01   -.173E+00 -.175E+00 -.175E+00   -.878E-03 0.234E-03 0.216E-03
 -----------------------------------------------------------------------------------------------
   0.600E-01 0.624E-01 0.620E-01   -.377E-14 0.200E-14 0.000E+00   -.625E-01 -.651E-01 -.651E-01   0.251E-02 0.263E-02 0.295E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.000339     -0.000340      0.000440
      0.42376      2.43038      2.43044         0.000078      0.000889     -0.000844
      2.43034      0.42392      2.43030         0.001268     -0.006144      0.003596
      2.43033      2.43026      0.42386         0.001126      0.004527     -0.004017
      1.78278      1.78268      1.78267        -0.002134      0.001069      0.000825
 -----------------------------------------------------------------------------------
    total drift:                                0.000073     -0.000094     -0.000128


--------------------------------------------------------------------------------------------------------


 Dimer: -----------------
 Dimer: Itr    7 Rot    0

 Dimer: Central Point
 Dimer: F0      0.009903

 Dimer: Projection
 Dimer: N*F0   4.3080273243616487E-004
 Dimer: F0sq   9.8070752306109981E-005
 Dimer: Feffsq    9.8070752306110016E-005
 
  FORCES: max atom, RMS     0.007224    0.004429
  FORCE total and by dimension    0.009903    0.006184
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    1.96: CPU time    2.08


----------------------------------------- Iteration   28(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.19: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819132E+02  (-0.1069920E-02)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956576 magnetization 

 Broyden mixing:
  rms(total) = 0.17612E-02    rms(broyden)= 0.17388E-02
  rms(prec ) = 0.38263E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09871113
  -1/2 Hartree   DENC   =      -125.02669895
  -V(xc)+E(xc)   XCENC  =       -64.94195415
  PAW double counting   =      2181.35811261    -2030.77232337
  entropy T*S    EENTRO =        -0.05987773
  eigenvalues    EBANDS =       232.36688815
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19132321 eV

  energy without entropy =      -38.13144548  energy(sigma->0) =      -38.17136397


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.33

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.2409251E-04  (-0.2544933E-04)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956672 magnetization 

 Broyden mixing:
  rms(total) = 0.16900E-02    rms(broyden)= 0.16847E-02
  rms(prec ) = 0.47598E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5502
  0.5502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09871113
  -1/2 Hartree   DENC   =      -125.02756503
  -V(xc)+E(xc)   XCENC  =       -64.94190209
  PAW double counting   =      2181.37880807    -2030.79337225
  entropy T*S    EENTRO =        -0.06001644
  eigenvalues    EBANDS =       232.36817020
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19134731 eV

  energy without entropy =      -38.13133087  energy(sigma->0) =      -38.17134183


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.1765055E-05  (-0.1743598E-05)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956627 magnetization 

 Broyden mixing:
  rms(total) = 0.11081E-02    rms(broyden)= 0.11027E-02
  rms(prec ) = 0.26806E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0925
  0.2787  1.9063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09871113
  -1/2 Hartree   DENC   =      -125.02731786
  -V(xc)+E(xc)   XCENC  =       -64.94189420
  PAW double counting   =      2181.38204351    -2030.79662595
  entropy T*S    EENTRO =        -0.05988999
  eigenvalues    EBANDS =       232.36780871
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19134554 eV

  energy without entropy =      -38.13145555  energy(sigma->0) =      -38.17138221


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.33

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1309920E-05  (-0.5643380E-06)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956530 magnetization 

 Broyden mixing:
  rms(total) = 0.28426E-03    rms(broyden)= 0.28167E-03
  rms(prec ) = 0.63986E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2216
  2.4453  0.9481  0.2715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09871113
  -1/2 Hartree   DENC   =      -125.02771940
  -V(xc)+E(xc)   XCENC  =       -64.94186090
  PAW double counting   =      2181.39866478    -2030.81344639
  entropy T*S    EENTRO =        -0.05995195
  eigenvalues    EBANDS =       232.36843939
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19134423 eV

  energy without entropy =      -38.13139228  energy(sigma->0) =      -38.17136025


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.26: CPU time    0.27

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.2091211E-07  (-0.3396971E-07)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956530 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09871113
  -1/2 Hartree   DENC   =      -125.02771549
  -V(xc)+E(xc)   XCENC  =       -64.94185014
  PAW double counting   =      2181.40315381    -2030.81798033
  entropy T*S    EENTRO =        -0.05994021
  eigenvalues    EBANDS =       232.36845787
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19134425 eV

  energy without entropy =      -38.13140404  energy(sigma->0) =      -38.17136418


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1191       2 -48.2360       3 -48.2360       4 -48.2359       5 -30.2201



 E-fermi :  11.6676     XC(G=0): -14.0570     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8808      2.00000
      2       2.7514      2.00000
      3       3.7594      2.00000
      4       3.7594      2.00000
      5       4.6959      2.00000
      6       5.1857      2.00000
      7       5.1858      2.00000
      8       6.1207      2.00000
      9       6.6086      2.00000
     10       6.8426      2.00000
     11       6.8428      2.00000
     12       7.3373      2.00000
     13       7.3378      2.00000
     14       8.6697      2.00000
     15       8.6699      2.00000
     16       8.8930      2.00000
     17       9.7898      2.00000
     18       9.7899      2.00000
     19      11.6897      0.81481
     20      11.6897      0.81422
     21      11.8017      0.10194
     22      12.3896      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3778      2.00000
      2       2.6831      2.00000
      3       3.6073      2.00000
      4       3.8800      2.00000
      5       4.3258      2.00000
      6       5.0962      2.00000
      7       5.1497      2.00000
      8       5.4686      2.00000
      9       6.5349      2.00000
     10       6.8655      2.00000
     11       6.8978      2.00000
     12       7.3443      2.00000
     13       7.3951      2.00000
     14       8.4783      2.00000
     15       8.4808      2.00000
     16       8.8416      2.00000
     17       9.6503      2.00000
     18       9.6629      2.00000
     19      11.7102      0.64900
     20      11.8055      0.08782
     21      11.8276      0.01993
     22      13.9560      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3777      2.00000
      2       2.6830      2.00000
      3       3.6073      2.00000
      4       3.8800      2.00000
      5       4.3258      2.00000
      6       5.0963      2.00000
      7       5.1497      2.00000
      8       5.4684      2.00000
      9       6.5346      2.00000
     10       6.8655      2.00000
     11       6.8980      2.00000
     12       7.3441      2.00000
     13       7.3953      2.00000
     14       8.4783      2.00000
     15       8.4812      2.00000
     16       8.8416      2.00000
     17       9.6504      2.00000
     18       9.6629      2.00000
     19      11.7102      0.64829
     20      11.8055      0.08789
     21      11.8276      0.01989
     22      13.9562      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3777      2.00000
      2       2.6830      2.00000
      3       3.6074      2.00000
      4       3.8800      2.00000
      5       4.3257      2.00000
      6       5.0963      2.00000
      7       5.1497      2.00000
      8       5.4684      2.00000
      9       6.5347      2.00000
     10       6.8655      2.00000
     11       6.8979      2.00000
     12       7.3442      2.00000
     13       7.3951      2.00000
     14       8.4783      2.00000
     15       8.4811      2.00000
     16       8.8416      2.00000
     17       9.6503      2.00000
     18       9.6629      2.00000
     19      11.7102      0.64850
     20      11.8055      0.08791
     21      11.8277      0.01981
     22      13.9563      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.213  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.213  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.172  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.213  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.172   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.012   0.012   0.000   0.012   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.021   0.000   0.415   0.013  -0.029   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.023   0.013   0.415   0.014   0.013  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.688  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.021  -0.013   1.528  -0.023   0.013   0.013   0.014   0.415   0.025  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.023   0.000  -0.023   1.688   0.000  -0.022   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.026   0.013   0.000   0.423   0.002   0.021   0.002   0.000   0.017  -0.011  -0.011   0.003  -0.011   0.001
  0.013   0.415   0.013   0.013  -0.022   0.002   0.423  -0.011   0.002   0.019   0.017  -0.011  -0.011  -0.011   0.003   0.001
 -0.029   0.014   0.188   0.014   0.000   0.021  -0.011   0.417  -0.011   0.000   0.000   0.000   0.003  -0.005   0.003   0.000
  0.013   0.013   0.013   0.415   0.022   0.002   0.002  -0.011   0.423  -0.019   0.017  -0.011   0.003  -0.011  -0.011   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.019   0.000  -0.019   0.417   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.003   0.003   0.004  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.011   0.003   0.003  -0.011  -0.004  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.4057240E-04[ 0.790E-04, 0.215E-05]  d Energy = 0.4077765E-04-0.205E-06
 d Force =-0.1905972E-01[-0.188E-01,-0.193E-01]  d Ewald  =-0.1905957E-01-0.145E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191344 eV

  energy  without entropy=      -38.131404  energy(sigma->0) =      -38.171364


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.38   -939.36   -939.36    -16.96    -16.97    -16.96
  Hartree     41.67     41.68     41.68     -2.95     -2.95     -2.95
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.34    140.32    140.33     16.46     16.46     16.46
  n-local    -36.12    -36.12    -36.12     -0.66     -0.66     -0.66
  augment    156.11    156.11    156.11      0.19      0.19      0.19
  Kinetic    489.14    489.14    489.14      0.65      0.65      0.65
  -------------------------------------------------------------------------------------
  Total       11.40     11.41     11.41     -3.15     -3.15     -3.15
  in kB      321.83    321.89    321.90    -88.91    -88.97    -88.91
  external pressure =      321.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.724E+01 -.722E+01 -.724E+01   0.690E+01 0.688E+01 0.690E+01   0.341E+00 0.341E+00 0.341E+00   0.109E-02 0.109E-02 0.110E-02
   -.379E+00 0.434E+01 0.437E+01   -.985E+00 -.355E+01 -.357E+01   0.137E+01 -.795E+00 -.796E+00   -.647E-03 -.146E-02 -.149E-02
   0.436E+01 -.320E+00 0.434E+01   -.356E+01 -.105E+01 -.354E+01   -.795E+00 0.136E+01 -.793E+00   -.151E-02 -.595E-03 -.147E-02
   0.436E+01 0.432E+01 -.350E+00   -.356E+01 -.352E+01 -.102E+01   -.795E+00 -.793E+00 0.136E+01   -.150E-02 -.145E-02 -.570E-03
   -.105E+01 -.107E+01 -.107E+01   0.121E+01 0.123E+01 0.123E+01   -.165E+00 -.167E+00 -.167E+00   0.492E-05 -.143E-03 -.144E-03
 -----------------------------------------------------------------------------------------------
   0.513E-01 0.541E-01 0.540E-01   0.555E-14 0.333E-14 -.444E-15   -.483E-01 -.511E-01 -.510E-01   -.257E-02 -.256E-02 -.258E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.005186      0.005144      0.005910
      0.42399      2.43074      2.43080         0.001091      0.001946      0.000255
      2.43070      0.42415      2.43066         0.002497     -0.005263      0.004713
      2.43069      2.43063      0.42409         0.002346      0.005620     -0.003165
      1.77995      1.77985      1.77984        -0.011120     -0.007447     -0.007713
 -----------------------------------------------------------------------------------
    total drift:                                0.000394      0.000406      0.000417


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    7 Rot    1

 Dimer: Projection
 Dimer: N*F0   4.3080273243616487E-004
 Dimer: F0sq   9.8070752306109981E-005
 Dimer: Feffsq    9.8070752306110016E-005
 
 Dimer: CN      -3.073471
 Dimer: F0       0.009903
 Dimer: FN       0.117184

 Dimer: Trial Rotation
 Dimer: Gam     -0.029182
 Dimer: FN1      0.117168

  FORCES: max atom, RMS     0.007224    0.004429
  FORCE total and by dimension    0.009903    0.006184
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    1.91: CPU time    1.98


----------------------------------------- Iteration   29(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.19: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.30

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819116E+02  (-0.2803146E-02)
 number of electron   37.0000008 magnetization 
 augmentation part    10.5954723 magnetization 

 Broyden mixing:
  rms(total) = 0.28381E-02    rms(broyden)= 0.28040E-02
  rms(prec ) = 0.74584E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09698551
  -1/2 Hartree   DENC   =      -125.01963986
  -V(xc)+E(xc)   XCENC  =       -64.94152438
  PAW double counting   =      2181.40311261    -2030.81795199
  entropy T*S    EENTRO =        -0.05987331
  eigenvalues    EBANDS =       232.35846345
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19115762 eV

  energy without entropy =      -38.13128431  energy(sigma->0) =      -38.17119985


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.6314173E-04  (-0.7885067E-04)
 number of electron   37.0000008 magnetization 
 augmentation part    10.5958313 magnetization 

 Broyden mixing:
  rms(total) = 0.46475E-02    rms(broyden)= 0.46252E-02
  rms(prec ) = 0.15066E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3325
  0.3325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09698551
  -1/2 Hartree   DENC   =      -125.01763067
  -V(xc)+E(xc)   XCENC  =       -64.94144415
  PAW double counting   =      2181.39868620    -2030.81297994
  entropy T*S    EENTRO =        -0.05996833
  eigenvalues    EBANDS =       232.35586027
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19122076 eV

  energy without entropy =      -38.13125244  energy(sigma->0) =      -38.17123132


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.36

 eigenvalue-minimisations  :   260
 total energy-change (2. order) : 0.2935695E-04  (-0.2216690E-04)
 number of electron   37.0000008 magnetization 
 augmentation part    10.5958169 magnetization 

 Broyden mixing:
  rms(total) = 0.14448E-02    rms(broyden)= 0.14115E-02
  rms(prec ) = 0.29816E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8229
  0.2884  1.3575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09698551
  -1/2 Hartree   DENC   =      -125.01790577
  -V(xc)+E(xc)   XCENC  =       -64.94142593
  PAW double counting   =      2181.39857390    -2030.81272066
  entropy T*S    EENTRO =        -0.05993554
  eigenvalues    EBANDS =       232.35596673
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19119141 eV

  energy without entropy =      -38.13125587  energy(sigma->0) =      -38.17121289


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.33

 eigenvalue-minimisations  :   228
 total energy-change (2. order) : 0.4018389E-05  (-0.1013190E-05)
 number of electron   37.0000008 magnetization 
 augmentation part    10.5958168 magnetization 

 Broyden mixing:
  rms(total) = 0.80955E-03    rms(broyden)= 0.80851E-03
  rms(prec ) = 0.17128E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0794
  2.0100  0.9472  0.2810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09698551
  -1/2 Hartree   DENC   =      -125.01897166
  -V(xc)+E(xc)   XCENC  =       -64.94137849
  PAW double counting   =      2181.40009293    -2030.81385829
  entropy T*S    EENTRO =        -0.05995779
  eigenvalues    EBANDS =       232.35663005
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19118739 eV

  energy without entropy =      -38.13122960  energy(sigma->0) =      -38.17120146


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.28: CPU time    0.29
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.36: CPU time    0.37

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.6603042E-06  (-0.4251818E-06)
 number of electron   37.0000008 magnetization 
 augmentation part    10.5958120 magnetization 

 Broyden mixing:
  rms(total) = 0.44087E-03    rms(broyden)= 0.43877E-03
  rms(prec ) = 0.13892E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9715
  2.1704  0.2822  0.9249  0.5085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09698551
  -1/2 Hartree   DENC   =      -125.01987106
  -V(xc)+E(xc)   XCENC  =       -64.94132760
  PAW double counting   =      2181.40070548    -2030.81397225
  entropy T*S    EENTRO =        -0.05992333
  eigenvalues    EBANDS =       232.35694618
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19118673 eV

  energy without entropy =      -38.13126340  energy(sigma->0) =      -38.17121228


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.36

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.2005478E-06  (-0.1127615E-06)
 number of electron   37.0000008 magnetization 
 augmentation part    10.5958108 magnetization 

 Broyden mixing:
  rms(total) = 0.18398E-03    rms(broyden)= 0.18102E-03
  rms(prec ) = 0.54954E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0023
  2.4559  0.9956  0.9956  0.2767  0.2880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09698551
  -1/2 Hartree   DENC   =      -125.02009655
  -V(xc)+E(xc)   XCENC  =       -64.94132027
  PAW double counting   =      2181.40118145    -2030.81438695
  entropy T*S    EENTRO =        -0.05996162
  eigenvalues    EBANDS =       232.35714156
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19118653 eV

  energy without entropy =      -38.13122491  energy(sigma->0) =      -38.17119932


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.14: CPU time    0.15
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.20: CPU time    0.21

 eigenvalue-minimisations  :   106
 total energy-change (2. order) : 0.4606757E-07  (-0.1604182E-07)
 number of electron   37.0000008 magnetization 
 augmentation part    10.5958108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09698551
  -1/2 Hartree   DENC   =      -125.02020444
  -V(xc)+E(xc)   XCENC  =       -64.94131076
  PAW double counting   =      2181.40187261    -2030.81497524
  entropy T*S    EENTRO =        -0.05994874
  eigenvalues    EBANDS =       232.35712424
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19118648 eV

  energy without entropy =      -38.13123774  energy(sigma->0) =      -38.17120357


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1197       2 -48.2357       3 -48.2360       4 -48.2359       5 -30.2326



 E-fermi :  11.6677     XC(G=0): -14.0570     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8849      2.00000
      2       2.7513      2.00000
      3       3.7589      2.00000
      4       3.7606      2.00000
      5       4.6963      2.00000
      6       5.1859      2.00000
      7       5.1865      2.00000
      8       6.1231      2.00000
      9       6.6075      2.00000
     10       6.8434      2.00000
     11       6.8440      2.00000
     12       7.3349      2.00000
     13       7.3361      2.00000
     14       8.6688      2.00000
     15       8.6694      2.00000
     16       8.8921      2.00000
     17       9.7881      2.00000
     18       9.7888      2.00000
     19      11.6886      0.82407
     20      11.6907      0.80625
     21      11.8003      0.10749
     22      12.3919      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3795      2.00000
      2       2.6807      2.00000
      3       3.6078      2.00000
      4       3.8791      2.00000
      5       4.3228      2.00000
      6       5.0956      2.00000
      7       5.1488      2.00000
      8       5.4701      2.00000
      9       6.5352      2.00000
     10       6.8684      2.00000
     11       6.8996      2.00000
     12       7.3434      2.00000
     13       7.3916      2.00000
     14       8.4777      2.00000
     15       8.4826      2.00000
     16       8.8407      2.00000
     17       9.6495      2.00000
     18       9.6609      2.00000
     19      11.7111      0.64187
     20      11.8066      0.08420
     21      11.8275      0.02028
     22      13.9622      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3838      2.00000
      2       2.6817      2.00000
      3       3.6067      2.00000
      4       3.8796      2.00000
      5       4.3270      2.00000
      6       5.0959      2.00000
      7       5.1501      2.00000
      8       5.4749      2.00000
      9       6.5348      2.00000
     10       6.8675      2.00000
     11       6.8996      2.00000
     12       7.3419      2.00000
     13       7.3932      2.00000
     14       8.4781      2.00000
     15       8.4835      2.00000
     16       8.8401      2.00000
     17       9.6509      2.00000
     18       9.6609      2.00000
     19      11.7100      0.65091
     20      11.8063      0.08521
     21      11.8270      0.02170
     22      13.9546      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3835      2.00000
      2       2.6817      2.00000
      3       3.6069      2.00000
      4       3.8796      2.00000
      5       4.3267      2.00000
      6       5.0960      2.00000
      7       5.1500      2.00000
      8       5.4746      2.00000
      9       6.5352      2.00000
     10       6.8678      2.00000
     11       6.8989      2.00000
     12       7.3424      2.00000
     13       7.3924      2.00000
     14       8.4779      2.00000
     15       8.4830      2.00000
     16       8.8402      2.00000
     17       9.6506      2.00000
     18       9.6610      2.00000
     19      11.7099      0.65148
     20      11.8063      0.08525
     21      11.8271      0.02130
     22      13.9554      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.213  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.213  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.172  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.213  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.172   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.012   0.012   0.000   0.012   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.020   0.000   0.415   0.013  -0.028   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.023   0.013   0.415   0.014   0.013  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.688  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.020  -0.021  -0.013   1.528  -0.022   0.013   0.013   0.014   0.415   0.025  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.023   0.000  -0.022   1.688   0.000  -0.022   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.026   0.013   0.000   0.423   0.002   0.021   0.002   0.000   0.017  -0.011  -0.011   0.003  -0.011   0.001
  0.013   0.415   0.013   0.013  -0.022   0.002   0.424  -0.011   0.002   0.019   0.017  -0.011  -0.011  -0.011   0.003   0.001
 -0.028   0.014   0.188   0.014   0.000   0.021  -0.011   0.416  -0.010   0.000   0.000   0.000   0.002  -0.005   0.003   0.000
  0.013   0.013   0.013   0.415   0.022   0.002   0.002  -0.010   0.423  -0.019   0.017  -0.011   0.003  -0.011  -0.011   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.019   0.000  -0.019   0.417   0.000   0.000   0.004   0.000  -0.005   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.002   0.003   0.004  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.011   0.003   0.003  -0.011  -0.005  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.1584150E-03[-0.293E-03,-0.239E-04]  d Energy =-0.1577721E-03-0.643E-06
 d Force =-0.1726295E-02[-0.276E-02,-0.695E-03]  d Ewald  =-0.1725621E-02-0.674E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191186 eV

  energy  without entropy=      -38.131238  energy(sigma->0) =      -38.171204


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.22   -939.44   -939.44    -17.03    -16.77    -17.05
  Hartree     41.69     41.67     41.66     -2.97     -2.92     -2.97
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.23    140.38    140.40     16.53     16.29     16.55
  n-local    -36.12    -36.14    -36.14     -0.66     -0.64     -0.66
  augment    156.10    156.11    156.11      0.19      0.18      0.19
  Kinetic    489.13    489.16    489.16      0.64      0.63      0.64
  -------------------------------------------------------------------------------------
  Total       11.44     11.39     11.39     -3.18     -3.12     -3.18
  in kB      322.77    321.28    321.36    -89.61    -88.06    -89.68
  external pressure =      321.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.729E+01 -.703E+01 -.714E+01   0.696E+01 0.669E+01 0.680E+01   0.352E+00 0.339E+00 0.340E+00   0.494E-04 -.247E-03 -.797E-04
   0.847E-01 0.398E+01 0.410E+01   -.149E+01 -.316E+01 -.329E+01   0.134E+01 -.781E+00 -.786E+00   -.109E-02 0.544E-03 -.172E-06
   0.425E+01 0.751E-02 0.422E+01   -.344E+01 -.139E+01 -.342E+01   -.795E+00 0.135E+01 -.790E+00   -.565E-03 -.190E-02 0.709E-03
   0.424E+01 0.411E+01 -.131E+00   -.343E+01 -.331E+01 -.125E+01   -.794E+00 -.788E+00 0.135E+01   -.532E-03 0.105E-02 -.142E-02
   -.119E+01 -.102E+01 -.101E+01   0.140E+01 0.116E+01 0.115E+01   -.186E+00 -.158E+00 -.158E+00   -.221E-03 0.947E-04 0.773E-04
 -----------------------------------------------------------------------------------------------
   0.848E-01 0.395E-01 0.409E-01   -.533E-14 -.222E-14 -.178E-14   -.822E-01 -.388E-01 -.400E-01   -.236E-02 -.452E-03 -.712E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.023409      0.000479      0.005076
      0.42579      2.43028      2.43061        -0.065781      0.038263      0.029529
      2.43133      0.42512      2.43055         0.009266     -0.035102      0.011502
      2.43127      2.43037      0.42488         0.009549      0.016379     -0.026497
      1.77892      1.78189      1.78172         0.023557     -0.020019     -0.019609
 -----------------------------------------------------------------------------------
    total drift:                                0.000233      0.000252      0.000238


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    7 Rot    1

 Dimer: Rotation
 Dimer: FN2    -12.503656
 Dimer: Th       0.268443

 Dimer: Projection
 Dimer: N*F0   4.2704492371503955E-004
 Dimer: F0sq   9.8070752306109981E-005
 Dimer: Feffsq    9.8070752306110016E-005
 
 Dimer: FN < FNMax

  FORCES: max atom, RMS     0.007225    0.004429
  FORCE total and by dimension    0.009903    0.006185
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam      0.124231


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.59: CPU time    2.70


----------------------------------------- Iteration   30(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819059E+02  (-0.1617917E-01)
 number of electron   37.0000016 magnetization 
 augmentation part    10.5959540 magnetization 

 Broyden mixing:
  rms(total) = 0.40479E-02    rms(broyden)= 0.39555E-02
  rms(prec ) = 0.96029E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10035410
  -1/2 Hartree   DENC   =      -125.05621968
  -V(xc)+E(xc)   XCENC  =       -64.94278337
  PAW double counting   =      2181.40265214    -2030.81573097
  entropy T*S    EENTRO =        -0.06002997
  eigenvalues    EBANDS =       232.39863440
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19059019 eV

  energy without entropy =      -38.13056021  energy(sigma->0) =      -38.17058020


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.33

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2671916E-03  (-0.2897729E-03)
 number of electron   37.0000016 magnetization 
 augmentation part    10.5951962 magnetization 

 Broyden mixing:
  rms(total) = 0.48615E-02    rms(broyden)= 0.48440E-02
  rms(prec ) = 0.14640E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4035
  0.4035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10035410
  -1/2 Hartree   DENC   =      -125.05767797
  -V(xc)+E(xc)   XCENC  =       -64.94307972
  PAW double counting   =      2181.41554966    -2030.83027310
  entropy T*S    EENTRO =        -0.05956427
  eigenvalues    EBANDS =       232.40130076
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19085738 eV

  energy without entropy =      -38.13129311  energy(sigma->0) =      -38.17100262


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.34
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.42

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.2249681E-04  (-0.1946847E-04)
 number of electron   37.0000016 magnetization 
 augmentation part    10.5952067 magnetization 

 Broyden mixing:
  rms(total) = 0.28203E-02    rms(broyden)= 0.28030E-02
  rms(prec ) = 0.68738E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6101
  0.2925  0.9277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10035410
  -1/2 Hartree   DENC   =      -125.05753033
  -V(xc)+E(xc)   XCENC  =       -64.94314614
  PAW double counting   =      2181.41738938    -2030.83279723
  entropy T*S    EENTRO =        -0.05988872
  eigenvalues    EBANDS =       232.40225090
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19083488 eV

  energy without entropy =      -38.13094616  energy(sigma->0) =      -38.17087197


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1142201E-04  (-0.1666157E-05)
 number of electron   37.0000016 magnetization 
 augmentation part    10.5951982 magnetization 

 Broyden mixing:
  rms(total) = 0.19768E-02    rms(broyden)= 0.19757E-02
  rms(prec ) = 0.42783E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1670
  2.3293  0.9017  0.2700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10035410
  -1/2 Hartree   DENC   =      -125.05589838
  -V(xc)+E(xc)   XCENC  =       -64.94322653
  PAW double counting   =      2181.41629731    -2030.83243713
  entropy T*S    EENTRO =        -0.05977556
  eigenvalues    EBANDS =       232.40132956
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19082346 eV

  energy without entropy =      -38.13104790  energy(sigma->0) =      -38.17089827


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.31

 eigenvalue-minimisations  :   206
 total energy-change (2. order) : 0.7461031E-05  (-0.5331464E-05)
 number of electron   37.0000016 magnetization 
 augmentation part    10.5951881 magnetization 

 Broyden mixing:
  rms(total) = 0.10054E-02    rms(broyden)= 0.10018E-02
  rms(prec ) = 0.33239E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9882
  2.4149  0.8722  0.2663  0.3995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10035410
  -1/2 Hartree   DENC   =      -125.05121431
  -V(xc)+E(xc)   XCENC  =       -64.94349824
  PAW double counting   =      2181.41434645    -2030.83343018
  entropy T*S    EENTRO =        -0.05980944
  eigenvalues    EBANDS =       232.39990245
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19081600 eV

  energy without entropy =      -38.13100655  energy(sigma->0) =      -38.17087952


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.28
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.36

 eigenvalue-minimisations  :   268
 total energy-change (2. order) : 0.1042822E-05  (-0.1072531E-05)
 number of electron   37.0000016 magnetization 
 augmentation part    10.5951767 magnetization 

 Broyden mixing:
  rms(total) = 0.44225E-03    rms(broyden)= 0.43589E-03
  rms(prec ) = 0.13066E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9461
  2.4051  0.8771  0.8771  0.2685  0.3026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10035410
  -1/2 Hartree   DENC   =      -125.05077276
  -V(xc)+E(xc)   XCENC  =       -64.94351740
  PAW double counting   =      2181.41426128    -2030.83360801
  entropy T*S    EENTRO =        -0.05977109
  eigenvalues    EBANDS =       232.39970575
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19081496 eV

  energy without entropy =      -38.13104387  energy(sigma->0) =      -38.17089126


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.31: CPU time    0.33

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.7111321E-06  (-0.2438171E-06)
 number of electron   37.0000016 magnetization 
 augmentation part    10.5951753 magnetization 

 Broyden mixing:
  rms(total) = 0.14993E-03    rms(broyden)= 0.14870E-03
  rms(prec ) = 0.36434E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0678
  2.4827  1.2517  1.2517  0.2669  0.2971  0.8569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10035410
  -1/2 Hartree   DENC   =      -125.05097944
  -V(xc)+E(xc)   XCENC  =       -64.94350273
  PAW double counting   =      2181.41396155    -2030.83327780
  entropy T*S    EENTRO =        -0.05977709
  eigenvalues    EBANDS =       232.39987400
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19081424 eV

  energy without entropy =      -38.13103715  energy(sigma->0) =      -38.17088855


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   8)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.18: CPU time    0.19
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.23: CPU time    0.25

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.3796372E-07  (-0.3457763E-07)
 number of electron   37.0000016 magnetization 
 augmentation part    10.5951753 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10035410
  -1/2 Hartree   DENC   =      -125.05064644
  -V(xc)+E(xc)   XCENC  =       -64.94350883
  PAW double counting   =      2181.41202554    -2030.83152749
  entropy T*S    EENTRO =        -0.05977826
  eigenvalues    EBANDS =       232.39973400
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19081421 eV

  energy without entropy =      -38.13103595  energy(sigma->0) =      -38.17088812


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1161       2 -48.2368       3 -48.2365       4 -48.2367       5 -30.1902



 E-fermi :  11.6678     XC(G=0): -14.0571     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8699      2.00000
      2       2.7519      2.00000
      3       3.7586      2.00000
      4       3.7590      2.00000
      5       4.6914      2.00000
      6       5.1846      2.00000
      7       5.1861      2.00000
      8       6.1226      2.00000
      9       6.6146      2.00000
     10       6.8360      2.00000
     11       6.8401      2.00000
     12       7.3383      2.00000
     13       7.3479      2.00000
     14       8.6679      2.00000
     15       8.6730      2.00000
     16       8.8940      2.00000
     17       9.7934      2.00000
     18       9.7943      2.00000
     19      11.6893      0.81919
     20      11.6903      0.81120
     21      11.8045      0.09209
     22      12.3756     -0.00001

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3638      2.00000
      2       2.6856      2.00000
      3       3.6052      2.00000
      4       3.8810      2.00000
      5       4.3245      2.00000
      6       5.0970      2.00000
      7       5.1502      2.00000
      8       5.4616      2.00000
      9       6.5316      2.00000
     10       6.8583      2.00000
     11       6.8960      2.00000
     12       7.3466      2.00000
     13       7.4041      2.00000
     14       8.4765      2.00000
     15       8.4826      2.00000
     16       8.8426      2.00000
     17       9.6518      2.00000
     18       9.6680      2.00000
     19      11.7112      0.64227
     20      11.8043      0.09297
     21      11.8290      0.01705
     22      13.9567      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3645      2.00000
      2       2.6873      2.00000
      3       3.6060      2.00000
      4       3.8813      2.00000
      5       4.3254      2.00000
      6       5.0968      2.00000
      7       5.1506      2.00000
      8       5.4638      2.00000
      9       6.5371      2.00000
     10       6.8593      2.00000
     11       6.8911      2.00000
     12       7.3518      2.00000
     13       7.3999      2.00000
     14       8.4741      2.00000
     15       8.4761      2.00000
     16       8.8417      2.00000
     17       9.6496      2.00000
     18       9.6673      2.00000
     19      11.7095      0.65547
     20      11.8046      0.09179
     21      11.8290      0.01703
     22      13.9551      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3646      2.00000
      2       2.6869      2.00000
      3       3.6054      2.00000
      4       3.8812      2.00000
      5       4.3254      2.00000
      6       5.0967      2.00000
      7       5.1507      2.00000
      8       5.4637      2.00000
      9       6.5357      2.00000
     10       6.8585      2.00000
     11       6.8933      2.00000
     12       7.3500      2.00000
     13       7.4021      2.00000
     14       8.4748      2.00000
     15       8.4777      2.00000
     16       8.8417      2.00000
     17       9.6501      2.00000
     18       9.6674      2.00000
     19      11.7100      0.65144
     20      11.8046      0.09169
     21      11.8287      0.01783
     22      13.9544      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.212  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.212  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.171  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.212  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.171   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.012   0.012   0.000   0.012   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.020   0.000   0.415   0.013  -0.029   0.012   0.000  -0.009   0.016  -0.009  -0.007  -0.010   0.002
 -0.021   1.528  -0.013  -0.021   0.023   0.013   0.415   0.014   0.012  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.687  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.020  -0.021  -0.013   1.529  -0.023   0.012   0.012   0.014   0.414   0.025  -0.009   0.016  -0.007  -0.009  -0.010   0.001
  0.000   0.023   0.000  -0.023   1.687   0.000  -0.023   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.026   0.012   0.000   0.423   0.002   0.022   0.003   0.000   0.017  -0.011  -0.011   0.003  -0.012   0.001
  0.013   0.415   0.013   0.012  -0.023   0.002   0.423  -0.011   0.002   0.019   0.017  -0.011  -0.011  -0.012   0.003   0.001
 -0.029   0.014   0.188   0.014   0.000   0.022  -0.011   0.416  -0.011   0.000   0.000   0.000   0.003  -0.005   0.003   0.000
  0.012   0.012   0.013   0.414   0.022   0.003   0.002  -0.011   0.423  -0.019   0.017  -0.011   0.003  -0.011  -0.012   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.019   0.000  -0.019   0.417   0.000   0.000   0.005   0.000  -0.005   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.003   0.003   0.005  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.012  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.010  -0.007  -0.003  -0.010   0.005  -0.012   0.003   0.003  -0.012  -0.005  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.05
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.3741222E-03[-0.115E-02, 0.403E-03]  d Energy =-0.3722731E-03-0.185E-05
 d Force = 0.3361766E-02[-0.459E-02, 0.113E-01]  d Ewald  = 0.3368591E-02-0.682E-05


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.190814 eV

  energy  without entropy=      -38.131036  energy(sigma->0) =      -38.170888


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.20   -939.49   -939.41    -17.03    -16.97    -17.02
  Hartree     41.73     41.64     41.68     -2.96     -2.95     -2.96
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.13    140.46    140.35     16.52     16.46     16.52
  n-local    -36.07    -36.09    -36.08     -0.67     -0.67     -0.67
  augment    156.10    156.10    156.10      0.20      0.21      0.20
  Kinetic    489.11    489.13    489.13      0.67      0.68      0.66
  -------------------------------------------------------------------------------------
  Total       11.43     11.40     11.40     -3.15     -3.12     -3.15
  in kB      322.55    321.72    321.81    -88.82    -88.15    -88.93
  external pressure =      322.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.742E+01 -.792E+01 -.764E+01   0.709E+01 0.762E+01 0.733E+01   0.338E+00 0.333E+00 0.333E+00   0.154E-04 -.346E-03 -.175E-03
   -.438E+00 0.512E+01 0.475E+01   -.912E+00 -.436E+01 -.397E+01   0.137E+01 -.802E+00 -.790E+00   0.266E-03 0.308E-03 0.359E-03
   0.463E+01 -.164E+01 0.516E+01   -.386E+01 0.361E+00 -.441E+01   -.801E+00 0.141E+01 -.827E+00   0.302E-03 0.176E-03 0.957E-04
   0.459E+01 0.546E+01 -.117E+01   -.382E+01 -.472E+01 -.133E+00   -.796E+00 -.830E+00 0.140E+01   0.307E-03 0.895E-04 0.183E-03
   -.128E+01 -.963E+00 -.104E+01   0.150E+01 0.110E+01 0.119E+01   -.198E+00 -.162E+00 -.169E+00   -.141E-03 0.885E-04 0.717E-04
 -----------------------------------------------------------------------------------------------
   0.901E-01 0.494E-01 0.559E-01   0.000E+00 0.333E-14 -.888E-15   -.902E-01 -.493E-01 -.558E-01   0.750E-03 0.316E-03 0.535E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.013391      0.024412      0.014957
      0.42389      2.43094      2.43018         0.016711     -0.039308     -0.013460
      2.43105      0.42107      2.43214        -0.034907      0.132467     -0.081900
      2.43095      2.43253      0.42203        -0.024833     -0.092407      0.095535
      1.78269      1.78412      1.78398         0.029637     -0.025165     -0.015131
 -----------------------------------------------------------------------------------
    total drift:                                0.000668      0.000413      0.000573


--------------------------------------------------------------------------------------------------------


 Dimer: Projection
 Dimer: N*F0  -3.1868467201522632E-003
 Dimer: F0sq   4.7502399253522087E-002
 Dimer: Feffsq    4.7502399253522087E-002
 
  FORCES: max atom, RMS     0.159519    0.097470
  FORCE total and by dimension    0.217950    0.132770
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature     43.289491
 OPT: CG step_size     -0.004779


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.90: CPU time    3.07


----------------------------------------- Iteration   31(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819119E+02  (-0.8636575E-02)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5947067 magnetization 

 Broyden mixing:
  rms(total) = 0.32193E-02    rms(broyden)= 0.31551E-02
  rms(prec ) = 0.74065E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11724429
  -1/2 Hartree   DENC   =      -125.01339211
  -V(xc)+E(xc)   XCENC  =       -64.94287012
  PAW double counting   =      2181.41084170    -2030.83037251
  entropy T*S    EENTRO =        -0.05981324
  eigenvalues    EBANDS =       232.37841854
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19119066 eV

  energy without entropy =      -38.13137742  energy(sigma->0) =      -38.17125291


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.35

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1355386E-03  (-0.1568312E-03)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5956687 magnetization 

 Broyden mixing:
  rms(total) = 0.35651E-02    rms(broyden)= 0.35499E-02
  rms(prec ) = 0.10762E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4533
  0.4533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11724429
  -1/2 Hartree   DENC   =      -125.00816120
  -V(xc)+E(xc)   XCENC  =       -64.94273512
  PAW double counting   =      2181.39058351    -2030.80851618
  entropy T*S    EENTRO =        -0.06000877
  eigenvalues    EBANDS =       232.37151448
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19132620 eV

  energy without entropy =      -38.13131743  energy(sigma->0) =      -38.17132328


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.30
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.38

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.1224708E-04  (-0.1640175E-04)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5956968 magnetization 

 Broyden mixing:
  rms(total) = 0.20766E-02    rms(broyden)= 0.20610E-02
  rms(prec ) = 0.49885E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.2937  1.0321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11724429
  -1/2 Hartree   DENC   =      -125.00936980
  -V(xc)+E(xc)   XCENC  =       -64.94268621
  PAW double counting   =      2181.38502517    -2030.80245175
  entropy T*S    EENTRO =        -0.05987591
  eigenvalues    EBANDS =       232.37204747
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19131395 eV

  energy without entropy =      -38.13143804  energy(sigma->0) =      -38.17135531


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.36

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.5901870E-05  (-0.1548161E-05)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5956686 magnetization 

 Broyden mixing:
  rms(total) = 0.13543E-02    rms(broyden)= 0.13526E-02
  rms(prec ) = 0.27955E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1252
  2.1721  0.9278  0.2758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11724429
  -1/2 Hartree   DENC   =      -125.01176628
  -V(xc)+E(xc)   XCENC  =       -64.94262828
  PAW double counting   =      2181.37925776    -2030.79603456
  entropy T*S    EENTRO =        -0.05993885
  eigenvalues    EBANDS =       232.37380508
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130805 eV

  energy without entropy =      -38.13136920  energy(sigma->0) =      -38.17132843


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.22: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.32

 eigenvalue-minimisations  :   214
 total energy-change (2. order) : 0.2656052E-05  (-0.1714286E-05)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5956085 magnetization 

 Broyden mixing:
  rms(total) = 0.78411E-03    rms(broyden)= 0.78161E-03
  rms(prec ) = 0.25675E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9732
  2.3325  0.9043  0.2737  0.3824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11724429
  -1/2 Hartree   DENC   =      -125.01696389
  -V(xc)+E(xc)   XCENC  =       -64.94248233
  PAW double counting   =      2181.36163635    -2030.77651158
  entropy T*S    EENTRO =        -0.05988596
  eigenvalues    EBANDS =       232.37690494
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130539 eV

  energy without entropy =      -38.13141944  energy(sigma->0) =      -38.17134341


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.29: CPU time    0.30
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.37: CPU time    0.38

 eigenvalue-minimisations  :   288
 total energy-change (2. order) : 0.6433654E-06  (-0.4791297E-06)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5955973 magnetization 

 Broyden mixing:
  rms(total) = 0.28535E-03    rms(broyden)= 0.27966E-03
  rms(prec ) = 0.90244E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9697
  2.4593  0.9123  0.9123  0.2719  0.2925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11724429
  -1/2 Hartree   DENC   =      -125.01772811
  -V(xc)+E(xc)   XCENC  =       -64.94246118
  PAW double counting   =      2181.35847720    -2030.77305584
  entropy T*S    EENTRO =        -0.05994452
  eigenvalues    EBANDS =       232.37741063
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130475 eV

  energy without entropy =      -38.13136023  energy(sigma->0) =      -38.17132324


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.21: CPU time    0.22
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.30

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.2689659E-06  (-0.8829067E-07)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5956072 magnetization 

 Broyden mixing:
  rms(total) = 0.10359E-03    rms(broyden)= 0.10269E-03
  rms(prec ) = 0.28142E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0654
  2.4110  1.2659  1.2659  0.8911  0.2891  0.2697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11724429
  -1/2 Hartree   DENC   =      -125.01715463
  -V(xc)+E(xc)   XCENC  =       -64.94246314
  PAW double counting   =      2181.35733480    -2030.77183987
  entropy T*S    EENTRO =        -0.05993103
  eigenvalues    EBANDS =       232.37675231
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130448 eV

  energy without entropy =      -38.13137345  energy(sigma->0) =      -38.17132747


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   8)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.17: CPU time    0.17
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.22: CPU time    0.23

 eigenvalue-minimisations  :   140
 total energy-change (2. order) : 0.3931733E-07  (-0.3201458E-07)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5956072 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11724429
  -1/2 Hartree   DENC   =      -125.01674306
  -V(xc)+E(xc)   XCENC  =       -64.94246858
  PAW double counting   =      2181.35820496    -2030.77267824
  entropy T*S    EENTRO =        -0.05993229
  eigenvalues    EBANDS =       232.37631570
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130444 eV

  energy without entropy =      -38.13137215  energy(sigma->0) =      -38.17132701


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1177       2 -48.2363       3 -48.2364       4 -48.2363       5 -30.2182



 E-fermi :  11.6678     XC(G=0): -14.0571     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8804      2.00000
      2       2.7516      2.00000
      3       3.7594      2.00000
      4       3.7594      2.00000
      5       4.6943      2.00000
      6       5.1863      2.00000
      7       5.1863      2.00000
      8       6.1244      2.00000
      9       6.6126      2.00000
     10       6.8425      2.00000
     11       6.8426      2.00000
     12       7.3369      2.00000
     13       7.3370      2.00000
     14       8.6705      2.00000
     15       8.6705      2.00000
     16       8.8925      2.00000
     17       9.7898      2.00000
     18       9.7898      2.00000
     19      11.6899      0.81398
     20      11.6899      0.81367
     21      11.8015      0.10312
     22      12.3837     -0.00001

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3764      2.00000
      2       2.6830      2.00000
      3       3.6063      2.00000
      4       3.8803      2.00000
      5       4.3252      2.00000
      6       5.0969      2.00000
      7       5.1503      2.00000
      8       5.4721      2.00000
      9       6.5349      2.00000
     10       6.8647      2.00000
     11       6.8981      2.00000
     12       7.3439      2.00000
     13       7.3951      2.00000
     14       8.4778      2.00000
     15       8.4815      2.00000
     16       8.8405      2.00000
     17       9.6501      2.00000
     18       9.6629      2.00000
     19      11.7102      0.64931
     20      11.8058      0.08737
     21      11.8278      0.01982
     22      13.9574      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3764      2.00000
      2       2.6830      2.00000
      3       3.6063      2.00000
      4       3.8803      2.00000
      5       4.3251      2.00000
      6       5.0969      2.00000
      7       5.1503      2.00000
      8       5.4721      2.00000
      9       6.5348      2.00000
     10       6.8647      2.00000
     11       6.8981      2.00000
     12       7.3438      2.00000
     13       7.3951      2.00000
     14       8.4779      2.00000
     15       8.4816      2.00000
     16       8.8405      2.00000
     17       9.6501      2.00000
     18       9.6630      2.00000
     19      11.7103      0.64915
     20      11.8057      0.08744
     21      11.8278      0.01976
     22      13.9575      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3764      2.00000
      2       2.6830      2.00000
      3       3.6064      2.00000
      4       3.8803      2.00000
      5       4.3251      2.00000
      6       5.0969      2.00000
      7       5.1503      2.00000
      8       5.4720      2.00000
      9       6.5348      2.00000
     10       6.8647      2.00000
     11       6.8981      2.00000
     12       7.3439      2.00000
     13       7.3950      2.00000
     14       8.4779      2.00000
     15       8.4816      2.00000
     16       8.8405      2.00000
     17       9.6501      2.00000
     18       9.6630      2.00000
     19      11.7103      0.64922
     20      11.8057      0.08742
     21      11.8278      0.01974
     22      13.9576      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.213  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.213  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.171  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.213  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.171   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.021   0.000   0.415   0.013  -0.029   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.022   0.013   0.415   0.014   0.013  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.687  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.021  -0.013   1.528  -0.022   0.013   0.013   0.014   0.415   0.025  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.022   0.000  -0.022   1.687   0.000  -0.022   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.026   0.013   0.000   0.423   0.002   0.021   0.002   0.000   0.017  -0.011  -0.011   0.003  -0.011   0.001
  0.013   0.415   0.013   0.013  -0.022   0.002   0.423  -0.011   0.002   0.019   0.017  -0.011  -0.011  -0.011   0.003   0.001
 -0.029   0.014   0.188   0.014   0.000   0.021  -0.011   0.416  -0.011   0.000   0.000   0.000   0.003  -0.005   0.003   0.000
  0.013   0.013   0.013   0.415   0.022   0.002   0.002  -0.011   0.423  -0.019   0.017  -0.011   0.003  -0.011  -0.011   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.019   0.000  -0.019   0.416   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.003   0.003   0.004  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.011   0.003   0.003  -0.011  -0.004  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.4893162E-03[-0.197E-05, 0.981E-03]  d Energy = 0.4902357E-03-0.919E-06
 d Force = 0.1689054E-01[ 0.116E-01, 0.222E-01]  d Ewald  = 0.1689020E-01 0.348E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191304 eV

  energy  without entropy=      -38.131372  energy(sigma->0) =      -38.171327


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.37   -939.37   -939.37    -16.98    -16.98    -16.98
  Hartree     41.67     41.67     41.67     -2.95     -2.95     -2.95
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.34    140.34    140.34     16.48     16.48     16.48
  n-local    -36.12    -36.12    -36.12     -0.66     -0.66     -0.66
  augment    156.11    156.11    156.11      0.19      0.19      0.19
  Kinetic    489.14    489.14    489.14      0.65      0.65      0.65
  -------------------------------------------------------------------------------------
  Total       11.40     11.40     11.40     -3.15     -3.15     -3.15
  in kB      321.74    321.76    321.76    -88.93    -88.95    -88.94
  external pressure =      321.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.720E+01 -.721E+01 -.721E+01   0.687E+01 0.687E+01 0.688E+01   0.332E+00 0.332E+00 0.332E+00   0.183E-03 0.672E-03 0.357E-03
   -.311E+00 0.435E+01 0.436E+01   -.105E+01 -.356E+01 -.357E+01   0.136E+01 -.793E+00 -.793E+00   0.235E-03 -.712E-03 -.390E-03
   0.434E+01 -.309E+00 0.435E+01   -.355E+01 -.106E+01 -.356E+01   -.793E+00 0.136E+01 -.792E+00   -.203E-03 0.696E-03 -.373E-03
   0.434E+01 0.434E+01 -.317E+00   -.355E+01 -.355E+01 -.105E+01   -.792E+00 -.792E+00 0.136E+01   -.188E-03 -.751E-03 0.468E-03
   -.111E+01 -.111E+01 -.111E+01   0.128E+01 0.129E+01 0.129E+01   -.174E+00 -.174E+00 -.174E+00   -.128E-04 0.946E-04 -.848E-04
 -----------------------------------------------------------------------------------------------
   0.632E-01 0.638E-01 0.642E-01   0.600E-14 -.155E-14 0.888E-15   -.628E-01 -.634E-01 -.638E-01   0.135E-04 0.449E-07 -.227E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.000276      0.000621      0.000961
      0.42377      2.43041      2.43043         0.000787     -0.000721     -0.001340
      2.43037      0.42379      2.43038        -0.000222     -0.000342      0.000034
      2.43036      2.43036      0.42378         0.000087      0.000527      0.000167
      1.78277      1.78275      1.78273        -0.000929     -0.000086      0.000178
 -----------------------------------------------------------------------------------
    total drift:                                0.000397      0.000421      0.000351


--------------------------------------------------------------------------------------------------------


 Dimer: -----------------
 Dimer: Itr    8 Rot    0

 Dimer: Central Point
 Dimer: F0      0.002078

 Dimer: Projection
 Dimer: N*F0   3.8719574179440395E-004
 Dimer: F0sq   4.3189510229030175E-006
 Dimer: Feffsq    4.3189510229030157E-006
 
  FORCES: max atom, RMS     0.001765    0.000929
  FORCE total and by dimension    0.002078    0.001396
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    2.87: CPU time    3.02


----------------------------------------- Iteration   32(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.21
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.29

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819132E+02  (-0.1074625E-02)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956477 magnetization 

 Broyden mixing:
  rms(total) = 0.17574E-02    rms(broyden)= 0.17350E-02
  rms(prec ) = 0.38087E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09811540
  -1/2 Hartree   DENC   =      -125.02779143
  -V(xc)+E(xc)   XCENC  =       -64.94200487
  PAW double counting   =      2181.35847289    -2030.77293348
  entropy T*S    EENTRO =        -0.05986994
  eigenvalues    EBANDS =       232.36767787
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19132301 eV

  energy without entropy =      -38.13145307  energy(sigma->0) =      -38.17136636


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.32

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.2435720E-04  (-0.2559630E-04)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956505 magnetization 

 Broyden mixing:
  rms(total) = 0.16828E-02    rms(broyden)= 0.16775E-02
  rms(prec ) = 0.47457E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5518
  0.5518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09811540
  -1/2 Hartree   DENC   =      -125.02885635
  -V(xc)+E(xc)   XCENC  =       -64.94195041
  PAW double counting   =      2181.37989379    -2030.79469820
  entropy T*S    EENTRO =        -0.06000977
  eigenvalues    EBANDS =       232.36914761
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19134737 eV

  energy without entropy =      -38.13133760  energy(sigma->0) =      -38.17134411


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.1725139E-05  (-0.1754343E-05)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956450 magnetization 

 Broyden mixing:
  rms(total) = 0.11029E-02    rms(broyden)= 0.10975E-02
  rms(prec ) = 0.26698E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0774
  0.2785  1.8762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09811540
  -1/2 Hartree   DENC   =      -125.02862780
  -V(xc)+E(xc)   XCENC  =       -64.94194210
  PAW double counting   =      2181.38326675    -2030.79808606
  entropy T*S    EENTRO =        -0.05988344
  eigenvalues    EBANDS =       232.36880103
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19134564 eV

  energy without entropy =      -38.13146220  energy(sigma->0) =      -38.17138450


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.29
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.38

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1272883E-05  (-0.5311200E-06)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956342 magnetization 

 Broyden mixing:
  rms(total) = 0.29476E-03    rms(broyden)= 0.29226E-03
  rms(prec ) = 0.65570E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2241
  2.4503  0.9506  0.2713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09811540
  -1/2 Hartree   DENC   =      -125.02908579
  -V(xc)+E(xc)   XCENC  =       -64.94190791
  PAW double counting   =      2181.40011593    -2030.81511649
  entropy T*S    EENTRO =        -0.05994586
  eigenvalues    EBANDS =       232.36946979
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19134437 eV

  energy without entropy =      -38.13139851  energy(sigma->0) =      -38.17136242


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.21: CPU time    0.33
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.40

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.2479868E-07  (-0.3674814E-07)
 number of electron   37.0000007 magnetization 
 augmentation part    10.5956342 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.09811540
  -1/2 Hartree   DENC   =      -125.02908719
  -V(xc)+E(xc)   XCENC  =       -64.94189599
  PAW double counting   =      2181.40516862    -2030.82021362
  entropy T*S    EENTRO =        -0.05993419
  eigenvalues    EBANDS =       232.36949201
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19134439 eV

  energy without entropy =      -38.13141020  energy(sigma->0) =      -38.17136633


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1190       2 -48.2360       3 -48.2360       4 -48.2359       5 -30.2189



 E-fermi :  11.6676     XC(G=0): -14.0570     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8803      2.00000
      2       2.7514      2.00000
      3       3.7593      2.00000
      4       3.7594      2.00000
      5       4.6957      2.00000
      6       5.1857      2.00000
      7       5.1857      2.00000
      8       6.1206      2.00000
      9       6.6087      2.00000
     10       6.8425      2.00000
     11       6.8425      2.00000
     12       7.3378      2.00000
     13       7.3378      2.00000
     14       8.6698      2.00000
     15       8.6698      2.00000
     16       8.8931      2.00000
     17       9.7900      2.00000
     18       9.7901      2.00000
     19      11.6897      0.81469
     20      11.6897      0.81446
     21      11.8018      0.10146
     22      12.3893      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3772      2.00000
      2       2.6832      2.00000
      3       3.6073      2.00000
      4       3.8801      2.00000
      5       4.3258      2.00000
      6       5.0962      2.00000
      7       5.1497      2.00000
      8       5.4681      2.00000
      9       6.5348      2.00000
     10       6.8652      2.00000
     11       6.8977      2.00000
     12       7.3445      2.00000
     13       7.3955      2.00000
     14       8.4782      2.00000
     15       8.4808      2.00000
     16       8.8416      2.00000
     17       9.6504      2.00000
     18       9.6631      2.00000
     19      11.7102      0.64866
     20      11.8054      0.08803
     21      11.8277      0.01982
     22      13.9560      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3772      2.00000
      2       2.6832      2.00000
      3       3.6073      2.00000
      4       3.8801      2.00000
      5       4.3258      2.00000
      6       5.0962      2.00000
      7       5.1497      2.00000
      8       5.4680      2.00000
      9       6.5347      2.00000
     10       6.8652      2.00000
     11       6.8977      2.00000
     12       7.3444      2.00000
     13       7.3955      2.00000
     14       8.4782      2.00000
     15       8.4809      2.00000
     16       8.8417      2.00000
     17       9.6504      2.00000
     18       9.6631      2.00000
     19      11.7102      0.64856
     20      11.8054      0.08810
     21      11.8277      0.01976
     22      13.9561      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3772      2.00000
      2       2.6832      2.00000
      3       3.6073      2.00000
      4       3.8801      2.00000
      5       4.3258      2.00000
      6       5.0963      2.00000
      7       5.1497      2.00000
      8       5.4680      2.00000
      9       6.5347      2.00000
     10       6.8652      2.00000
     11       6.8977      2.00000
     12       7.3445      2.00000
     13       7.3954      2.00000
     14       8.4782      2.00000
     15       8.4809      2.00000
     16       8.8417      2.00000
     17       9.6504      2.00000
     18       9.6631      2.00000
     19      11.7102      0.64863
     20      11.8054      0.08807
     21      11.8277      0.01975
     22      13.9561      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.213  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.213  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.172  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.213  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.172   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.012   0.012   0.000   0.012   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.021   0.000   0.415   0.013  -0.029   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.023   0.013   0.415   0.014   0.013  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.688  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.021  -0.013   1.528  -0.023   0.013   0.013   0.014   0.415   0.025  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.023   0.000  -0.023   1.688   0.000  -0.022   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.026   0.013   0.000   0.423   0.002   0.021   0.002   0.000   0.017  -0.011  -0.011   0.003  -0.011   0.001
  0.013   0.415   0.013   0.013  -0.022   0.002   0.423  -0.011   0.002   0.019   0.017  -0.011  -0.011  -0.011   0.003   0.001
 -0.029   0.014   0.188   0.014   0.000   0.021  -0.011   0.417  -0.011   0.000   0.000   0.000   0.003  -0.005   0.003   0.000
  0.013   0.013   0.013   0.415   0.022   0.002   0.002  -0.011   0.423  -0.019   0.017  -0.011   0.003  -0.011  -0.011   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.019   0.000  -0.019   0.417   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.003   0.003   0.004  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.011   0.003   0.003  -0.011  -0.004  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.01
    FORNL :  VPU time    0.14: CPU time    0.16
    STRESS:  VPU time    0.17: CPU time    0.19
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.3994517E-04[ 0.780E-04, 0.194E-05]  d Energy = 0.3994987E-04-0.470E-08
 d Force =-0.1912902E-01[-0.188E-01,-0.194E-01]  d Ewald  =-0.1912889E-01-0.136E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191344 eV

  energy  without entropy=      -38.131410  energy(sigma->0) =      -38.171366


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.37   -939.37   -939.37    -16.96    -16.96    -16.96
  Hartree     41.68     41.68     41.68     -2.95     -2.95     -2.95
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.33    140.33    140.33     16.46     16.46     16.46
  n-local    -36.12    -36.12    -36.12     -0.66     -0.66     -0.66
  augment    156.11    156.11    156.11      0.19      0.19      0.19
  Kinetic    489.14    489.14    489.14      0.65      0.65      0.65
  -------------------------------------------------------------------------------------
  Total       11.41     11.41     11.41     -3.15     -3.15     -3.15
  in kB      321.87    321.89    321.89    -88.91    -88.92    -88.91
  external pressure =      321.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.725E+01 -.725E+01 -.726E+01   0.691E+01 0.692E+01 0.692E+01   0.341E+00 0.341E+00 0.341E+00   0.105E-02 0.103E-02 0.104E-02
   -.382E+00 0.438E+01 0.439E+01   -.982E+00 -.358E+01 -.359E+01   0.137E+01 -.795E+00 -.796E+00   -.628E-03 -.147E-02 -.142E-02
   0.437E+01 -.380E+00 0.438E+01   -.358E+01 -.984E+00 -.358E+01   -.795E+00 0.137E+01 -.795E+00   -.145E-02 -.737E-03 -.140E-02
   0.437E+01 0.437E+01 -.388E+00   -.357E+01 -.357E+01 -.975E+00   -.795E+00 -.795E+00 0.137E+01   -.146E-02 -.147E-02 -.616E-03
   -.106E+01 -.106E+01 -.106E+01   0.122E+01 0.122E+01 0.122E+01   -.166E+00 -.167E+00 -.167E+00   -.132E-03 0.225E-04 -.194E-03
 -----------------------------------------------------------------------------------------------
   0.529E-01 0.534E-01 0.537E-01   -.111E-14 0.333E-14 0.266E-14   -.500E-01 -.505E-01 -.507E-01   -.262E-02 -.263E-02 -.259E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.005938      0.006262      0.006582
      0.42401      2.43077      2.43079         0.001367      0.000407     -0.000124
      2.43074      0.42403      2.43074         0.000899      0.000700      0.000941
      2.43072      2.43073      0.42401         0.001210      0.001386      0.001096
      1.77994      1.77992      1.77990        -0.009413     -0.008755     -0.008495
 -----------------------------------------------------------------------------------
    total drift:                                0.000357      0.000345      0.000369


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    8 Rot    1

 Dimer: Projection
 Dimer: N*F0   3.8719574179440395E-004
 Dimer: F0sq   4.3189510229030175E-006
 Dimer: Feffsq    4.3189510229030157E-006
 
 Dimer: CN      -3.040736
 Dimer: F0       0.002078
 Dimer: FN       0.111827

 Dimer: Trial Rotation
 Dimer: Gam      0.001498
 Dimer: FN1      0.111827

  FORCES: max atom, RMS     0.001765    0.000929
  FORCE total and by dimension    0.002078    0.001396
 
 OPT: Flag  F


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    1.93: CPU time    2.21


----------------------------------------- Iteration   33(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.31

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819100E+02  (-0.5083914E-02)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5953288 magnetization 

 Broyden mixing:
  rms(total) = 0.25725E-02    rms(broyden)= 0.25253E-02
  rms(prec ) = 0.57200E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10435240
  -1/2 Hartree   DENC   =      -125.01493626
  -V(xc)+E(xc)   XCENC  =       -64.94169568
  PAW double counting   =      2181.40510335    -2030.82015806
  entropy T*S    EENTRO =        -0.05991550
  eigenvalues    EBANDS =       232.36171402
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19099918 eV

  energy without entropy =      -38.13108368  energy(sigma->0) =      -38.17102734


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.34

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.7942242E-04  (-0.9201412E-04)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5958229 magnetization 

 Broyden mixing:
  rms(total) = 0.28936E-02    rms(broyden)= 0.28807E-02
  rms(prec ) = 0.87720E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4483
  0.4483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10435240
  -1/2 Hartree   DENC   =      -125.01171698
  -V(xc)+E(xc)   XCENC  =       -64.94164001
  PAW double counting   =      2181.39566441    -2030.81004004
  entropy T*S    EENTRO =        -0.05996358
  eigenvalues    EBANDS =       232.35772864
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19107860 eV

  energy without entropy =      -38.13111502  energy(sigma->0) =      -38.17109074


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.28
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.36

 eigenvalue-minimisations  :   266
 total energy-change (2. order) : 0.8486553E-05  (-0.1146628E-04)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5958557 magnetization 

 Broyden mixing:
  rms(total) = 0.15705E-02    rms(broyden)= 0.15575E-02
  rms(prec ) = 0.35558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7030
  0.2963  1.1096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10435240
  -1/2 Hartree   DENC   =      -125.01236513
  -V(xc)+E(xc)   XCENC  =       -64.94162029
  PAW double counting   =      2181.39388587    -2030.80807745
  entropy T*S    EENTRO =        -0.05995204
  eigenvalues    EBANDS =       232.35816997
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19107011 eV

  energy without entropy =      -38.13111807  energy(sigma->0) =      -38.17108610


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.3390091E-05  (-0.9302872E-06)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5958299 magnetization 

 Broyden mixing:
  rms(total) = 0.10345E-02    rms(broyden)= 0.10332E-02
  rms(prec ) = 0.21217E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1415
  2.1880  0.9572  0.2794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10435240
  -1/2 Hartree   DENC   =      -125.01362383
  -V(xc)+E(xc)   XCENC  =       -64.94159234
  PAW double counting   =      2181.39120511    -2030.80507513
  entropy T*S    EENTRO =        -0.05996271
  eigenvalues    EBANDS =       232.35909323
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19106672 eV

  energy without entropy =      -38.13110401  energy(sigma->0) =      -38.17107915


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.22: CPU time    0.22
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.31

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1723401E-05  (-0.9183271E-06)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5957953 magnetization 

 Broyden mixing:
  rms(total) = 0.26691E-03    rms(broyden)= 0.26527E-03
  rms(prec ) = 0.83124E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0960
  2.4212  0.2796  0.8416  0.8416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10435240
  -1/2 Hartree   DENC   =      -125.01614122
  -V(xc)+E(xc)   XCENC  =       -64.94152853
  PAW double counting   =      2181.38391241    -2030.79699516
  entropy T*S    EENTRO =        -0.05995063
  eigenvalues    EBANDS =       232.36074916
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19106500 eV

  energy without entropy =      -38.13111437  energy(sigma->0) =      -38.17108146


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.33

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6828529E-08  (-0.1074396E-06)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5957913 magnetization 

 Broyden mixing:
  rms(total) = 0.25950E-03    rms(broyden)= 0.25802E-03
  rms(prec ) = 0.86802E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9916
  2.4846  0.9451  0.9451  0.2794  0.3040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10435240
  -1/2 Hartree   DENC   =      -125.01618623
  -V(xc)+E(xc)   XCENC  =       -64.94152513
  PAW double counting   =      2181.38306485    -2030.79608389
  entropy T*S    EENTRO =        -0.05997889
  eigenvalues    EBANDS =       232.36075532
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19106501 eV

  energy without entropy =      -38.13108612  energy(sigma->0) =      -38.17107204


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.16: CPU time    0.16
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.24: CPU time    0.25

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.1370230E-06  (-0.2776246E-07)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5957936 magnetization 

 Broyden mixing:
  rms(total) = 0.79085E-04    rms(broyden)= 0.77534E-04
  rms(prec ) = 0.20964E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0817
  2.4174  1.3887  1.2323  0.8882  0.2775  0.2859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10435240
  -1/2 Hartree   DENC   =      -125.01597649
  -V(xc)+E(xc)   XCENC  =       -64.94152503
  PAW double counting   =      2181.38270051    -2030.79568569
  entropy T*S    EENTRO =        -0.05995973
  eigenvalues    EBANDS =       232.36049260
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19106487 eV

  energy without entropy =      -38.13110514  energy(sigma->0) =      -38.17107829


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   8)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.14: CPU time    0.14
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.20: CPU time    0.20

 eigenvalue-minimisations  :   102
 total energy-change (2. order) : 0.2096324E-07  (-0.2144620E-07)
 number of electron   37.0000006 magnetization 
 augmentation part    10.5957936 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.10435240
  -1/2 Hartree   DENC   =      -125.01569913
  -V(xc)+E(xc)   XCENC  =       -64.94152789
  PAW double counting   =      2181.38314057    -2030.79612802
  entropy T*S    EENTRO =        -0.05996100
  eigenvalues    EBANDS =       232.36022166
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19106485 eV

  energy without entropy =      -38.13110385  energy(sigma->0) =      -38.17107785


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1193       2 -48.2357       3 -48.2362       4 -48.2361       5 -30.2311



 E-fermi :  11.6676     XC(G=0): -14.0570     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8848      2.00000
      2       2.7513      2.00000
      3       3.7595      2.00000
      4       3.7598      2.00000
      5       4.6963      2.00000
      6       5.1855      2.00000
      7       5.1870      2.00000
      8       6.1229      2.00000
      9       6.6088      2.00000
     10       6.8419      2.00000
     11       6.8464      2.00000
     12       7.3299      2.00000
     13       7.3402      2.00000
     14       8.6672      2.00000
     15       8.6725      2.00000
     16       8.8922      2.00000
     17       9.7880      2.00000
     18       9.7887      2.00000
     19      11.6893      0.81781
     20      11.6901      0.81120
     21      11.8004      0.10679
     22      12.3909      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3826      2.00000
      2       2.6826      2.00000
      3       3.6075      2.00000
      4       3.8799      2.00000
      5       4.3260      2.00000
      6       5.0961      2.00000
      7       5.1501      2.00000
      8       5.4749      2.00000
      9       6.5383      2.00000
     10       6.8681      2.00000
     11       6.8967      2.00000
     12       7.3453      2.00000
     13       7.3901      2.00000
     14       8.4773      2.00000
     15       8.4784      2.00000
     16       8.8398      2.00000
     17       9.6489      2.00000
     18       9.6606      2.00000
     19      11.7092      0.65639
     20      11.8064      0.08467
     21      11.8272      0.02101
     22      13.9562      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3819      2.00000
      2       2.6809      2.00000
      3       3.6067      2.00000
      4       3.8796      2.00000
      5       4.3253      2.00000
      6       5.0963      2.00000
      7       5.1496      2.00000
      8       5.4726      2.00000
      9       6.5326      2.00000
     10       6.8670      2.00000
     11       6.9021      2.00000
     12       7.3399      2.00000
     13       7.3944      2.00000
     14       8.4787      2.00000
     15       8.4861      2.00000
     16       8.8409      2.00000
     17       9.6508      2.00000
     18       9.6616      2.00000
     19      11.7109      0.64307
     20      11.8060      0.08601
     21      11.8272      0.02092
     22      13.9577      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3817      2.00000
      2       2.6811      2.00000
      3       3.6072      2.00000
      4       3.8796      2.00000
      5       4.3252      2.00000
      6       5.0964      2.00000
      7       5.1495      2.00000
      8       5.4726      2.00000
      9       6.5335      2.00000
     10       6.8674      2.00000
     11       6.9006      2.00000
     12       7.3410      2.00000
     13       7.3928      2.00000
     14       8.4785      2.00000
     15       8.4847      2.00000
     16       8.8409      2.00000
     17       9.6502      2.00000
     18       9.6618      2.00000
     19      11.7106      0.64575
     20      11.8059      0.08613
     21      11.8275      0.02025
     22      13.9585      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.213  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.213  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.172  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.213  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.172   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.012   0.012   0.000   0.012   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.021   0.000   0.415   0.013  -0.029   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.022   0.013   0.415   0.014   0.013  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.688  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.021  -0.013   1.528  -0.023   0.013   0.013   0.014   0.415   0.025  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.022   0.000  -0.023   1.688   0.000  -0.022   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.026   0.013   0.000   0.423   0.002   0.021   0.002   0.000   0.017  -0.011  -0.011   0.003  -0.010   0.001
  0.013   0.415   0.013   0.013  -0.022   0.002   0.423  -0.011   0.002   0.018   0.017  -0.011  -0.011  -0.011   0.003   0.001
 -0.029   0.014   0.188   0.014   0.000   0.021  -0.011   0.417  -0.011   0.000   0.000   0.000   0.002  -0.005   0.003   0.000
  0.013   0.013   0.013   0.415   0.022   0.002   0.002  -0.011   0.423  -0.019   0.017  -0.011   0.003  -0.011  -0.011   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.018   0.000  -0.019   0.416   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.002   0.003   0.004  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.010   0.003   0.003  -0.011  -0.004  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.19
    FORCOR:  VPU time    0.04: CPU time    0.05
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.2801845E-03[-0.535E-03,-0.250E-04]  d Energy =-0.2795442E-03-0.640E-06
 d Force = 0.6237211E-02[ 0.366E-02, 0.882E-02]  d Ewald  = 0.6236999E-02 0.212E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191065 eV

  energy  without entropy=      -38.131104  energy(sigma->0) =      -38.171078


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.54   -939.26   -939.30    -16.93    -17.00    -16.94
  Hartree     41.62     41.71     41.69     -2.95     -2.96     -2.95
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.54    140.21    140.28     16.43     16.50     16.44
  n-local    -36.14    -36.13    -36.13     -0.65     -0.65     -0.66
  augment    156.11    156.11    156.11      0.19      0.18      0.19
  Kinetic    489.16    489.14    489.14      0.64      0.63      0.65
  -------------------------------------------------------------------------------------
  Total       11.38     11.41     11.41     -3.15     -3.18     -3.15
  in kB      321.20    322.06    322.06    -88.83    -89.62    -88.80
  external pressure =      321.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.735E+01 -.683E+01 -.704E+01   0.702E+01 0.649E+01 0.670E+01   0.335E+00 0.340E+00 0.341E+00   -.125E-03 0.460E-03 0.220E-03
   -.751E+00 0.399E+01 0.427E+01   -.592E+00 -.319E+01 -.347E+01   0.138E+01 -.796E+00 -.806E+00   -.421E-04 -.487E-03 -.269E-03
   0.450E+01 0.502E+00 0.385E+01   -.370E+01 -.192E+01 -.302E+01   -.797E+00 0.133E+01 -.767E+00   0.109E-03 0.310E-03 -.937E-04
   0.452E+01 0.362E+01 0.161E+00   -.372E+01 -.279E+01 -.156E+01   -.800E+00 -.764E+00 0.134E+01   0.923E-04 -.324E-03 0.226E-03
   -.887E+00 -.121E+01 -.116E+01   0.991E+00 0.141E+01 0.135E+01   -.145E+00 -.182E+00 -.178E+00   0.646E-04 0.379E-04 -.138E-03
 -----------------------------------------------------------------------------------------------
   0.280E-01 0.703E-01 0.674E-01   -.666E-15 -.133E-14 -.311E-14   -.278E-01 -.701E-01 -.670E-01   0.985E-04 -.290E-05 -.552E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.005479     -0.005186      0.001971
      0.42297      2.43088      2.43144         0.036571      0.006393     -0.012387
      2.43072      0.42598      2.42941         0.002092     -0.085033      0.058643
      2.43072      2.42910      0.42528        -0.003006      0.067321     -0.059392
      1.78166      1.78031      1.78027        -0.041136      0.016505      0.011165
 -----------------------------------------------------------------------------------
    total drift:                                0.000272      0.000278      0.000284


--------------------------------------------------------------------------------------------------------


 Dimer: Itr    8 Rot    1

 Dimer: Rotation
 Dimer: FN2    -22.125604
 Dimer: Th       0.144790

 Dimer: Projection
 Dimer: N*F0   3.8424015702133696E-004
 Dimer: F0sq   4.3189510229030175E-006
 Dimer: Feffsq    4.3189510229030184E-006
 
 Dimer: FN < FNMax

  FORCES: max atom, RMS     0.001765    0.000929
  FORCE total and by dimension    0.002078    0.001396
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG fdstep
 OPT: CG gam     -0.020819


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.02
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.01: CPU time    0.03
     LOOP+:  VPU time    2.78: CPU time    2.93


----------------------------------------- Iteration   34(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.05
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.19: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.27: CPU time    0.29

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819063E+02  (-0.2152468E-01)
 number of electron   37.0000005 magnetization 
 augmentation part    10.5952458 magnetization 

 Broyden mixing:
  rms(total) = 0.54307E-02    rms(broyden)= 0.53330E-02
  rms(prec ) = 0.12783E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13208249
  -1/2 Hartree   DENC   =      -124.99329277
  -V(xc)+E(xc)   XCENC  =       -64.94196559
  PAW double counting   =      2181.38336658    -2030.79635398
  entropy T*S    EENTRO =        -0.06004710
  eigenvalues    EBANDS =       232.36650006
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19063393 eV

  energy without entropy =      -38.13058683  energy(sigma->0) =      -38.17061823


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.33

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3634120E-03  (-0.4185686E-03)
 number of electron   37.0000005 magnetization 
 augmentation part    10.5959684 magnetization 

 Broyden mixing:
  rms(total) = 0.72969E-02    rms(broyden)= 0.72627E-02
  rms(prec ) = 0.22789E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3774
  0.3774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13208249
  -1/2 Hartree   DENC   =      -124.98733376
  -V(xc)+E(xc)   XCENC  =       -64.94202167
  PAW double counting   =      2181.36374245    -2030.77579146
  entropy T*S    EENTRO =        -0.05991327
  eigenvalues    EBANDS =       232.35916150
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19099734 eV

  energy without entropy =      -38.13108407  energy(sigma->0) =      -38.17102625


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.29: CPU time    0.30
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.37: CPU time    0.38

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.6064001E-04  (-0.6570220E-04)
 number of electron   37.0000005 magnetization 
 augmentation part    10.5959934 magnetization 

 Broyden mixing:
  rms(total) = 0.33050E-02    rms(broyden)= 0.32692E-02
  rms(prec ) = 0.71569E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6775
  0.2916  1.0635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13208249
  -1/2 Hartree   DENC   =      -124.98863630
  -V(xc)+E(xc)   XCENC  =       -64.94201669
  PAW double counting   =      2181.35912712    -2030.77107053
  entropy T*S    EENTRO =        -0.06002243
  eigenvalues    EBANDS =       232.36052325
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19093670 eV

  energy without entropy =      -38.13091427  energy(sigma->0) =      -38.17092923


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.1617304E-04  (-0.3572918E-05)
 number of electron   37.0000005 magnetization 
 augmentation part    10.5959433 magnetization 

 Broyden mixing:
  rms(total) = 0.22302E-02    rms(broyden)= 0.22286E-02
  rms(prec ) = 0.46361E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1141
  2.1035  0.9605  0.2783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13208249
  -1/2 Hartree   DENC   =      -124.99062770
  -V(xc)+E(xc)   XCENC  =       -64.94201268
  PAW double counting   =      2181.34857585    -2030.76025745
  entropy T*S    EENTRO =        -0.05999552
  eigenvalues    EBANDS =       232.36223810
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19092053 eV

  energy without entropy =      -38.13092501  energy(sigma->0) =      -38.17092202


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.32

 eigenvalue-minimisations  :   218
 total energy-change (2. order) : 0.8211698E-05  (-0.4210748E-05)
 number of electron   37.0000005 magnetization 
 augmentation part    10.5958664 magnetization 

 Broyden mixing:
  rms(total) = 0.72941E-03    rms(broyden)= 0.72555E-03
  rms(prec ) = 0.23123E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0501
  2.3668  0.2787  0.7774  0.7774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13208249
  -1/2 Hartree   DENC   =      -124.99426570
  -V(xc)+E(xc)   XCENC  =       -64.94200977
  PAW double counting   =      2181.31953431    -2030.73072804
  entropy T*S    EENTRO =        -0.06003504
  eigenvalues    EBANDS =       232.36543305
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19091232 eV

  energy without entropy =      -38.13087728  energy(sigma->0) =      -38.17090064


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.28: CPU time    0.29
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.36: CPU time    0.38

 eigenvalue-minimisations  :   274
 total energy-change (2. order) : 0.1965692E-06  (-0.6428672E-06)
 number of electron   37.0000005 magnetization 
 augmentation part    10.5958446 magnetization 

 Broyden mixing:
  rms(total) = 0.53113E-03    rms(broyden)= 0.52696E-03
  rms(prec ) = 0.17009E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9870
  2.5149  0.9257  0.9257  0.2775  0.2909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13208249
  -1/2 Hartree   DENC   =      -124.99405369
  -V(xc)+E(xc)   XCENC  =       -64.94201092
  PAW double counting   =      2181.31606079    -2030.72720355
  entropy T*S    EENTRO =        -0.05997117
  eigenvalues    EBANDS =       232.36510755
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19091212 eV

  energy without entropy =      -38.13094095  energy(sigma->0) =      -38.17092173


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.25: CPU time    0.26
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.33: CPU time    0.34

 eigenvalue-minimisations  :   244
 total energy-change (2. order) : 0.4625406E-06  (-0.1752344E-06)
 number of electron   37.0000005 magnetization 
 augmentation part    10.5958532 magnetization 

 Broyden mixing:
  rms(total) = 0.18665E-03    rms(broyden)= 0.18405E-03
  rms(prec ) = 0.48044E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0705
  2.4761  1.2627  1.2627  0.8618  0.2754  0.2845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13208249
  -1/2 Hartree   DENC   =      -124.99373498
  -V(xc)+E(xc)   XCENC  =       -64.94201311
  PAW double counting   =      2181.31401672    -2030.72516546
  entropy T*S    EENTRO =        -0.06000372
  eigenvalues    EBANDS =       232.36483001
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19091166 eV

  energy without entropy =      -38.13090794  energy(sigma->0) =      -38.17091042


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   8)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.14: CPU time    0.15
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.22: CPU time    0.23

 eigenvalue-minimisations  :   108
 total energy-change (2. order) : 0.1160003E-06  (-0.3402764E-07)
 number of electron   37.0000005 magnetization 
 augmentation part    10.5958663 magnetization 

 Broyden mixing:
  rms(total) = 0.12393E-03    rms(broyden)= 0.12361E-03
  rms(prec ) = 0.36369E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0199
  2.4253  1.8194  0.9960  0.9960  0.2827  0.2735  0.3466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13208249
  -1/2 Hartree   DENC   =      -124.99328037
  -V(xc)+E(xc)   XCENC  =       -64.94201534
  PAW double counting   =      2181.31411430    -2030.72527325
  entropy T*S    EENTRO =        -0.05999585
  eigenvalues    EBANDS =       232.36438008
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19091154 eV

  energy without entropy =      -38.13091570  energy(sigma->0) =      -38.17091293


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   9)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.13: CPU time    0.13
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.18: CPU time    0.19

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.2603878E-07  (-0.2511903E-07)
 number of electron   37.0000005 magnetization 
 augmentation part    10.5958663 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.13208249
  -1/2 Hartree   DENC   =      -124.99304276
  -V(xc)+E(xc)   XCENC  =       -64.94201663
  PAW double counting   =      2181.31412738    -2030.72530071
  entropy T*S    EENTRO =        -0.06000006
  eigenvalues    EBANDS =       232.36416238
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19091152 eV

  energy without entropy =      -38.13091146  energy(sigma->0) =      -38.17091150


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1181       2 -48.2364       3 -48.2361       4 -48.2364       5 -30.2360



 E-fermi :  11.6677     XC(G=0): -14.0571     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8872      2.00000
      2       2.7513      2.00000
      3       3.7594      2.00000
      4       3.7602      2.00000
      5       4.6956      2.00000
      6       5.1863      2.00000
      7       5.1878      2.00000
      8       6.1265      2.00000
      9       6.6131      2.00000
     10       6.8440      2.00000
     11       6.8475      2.00000
     12       7.3286      2.00000
     13       7.3362      2.00000
     14       8.6692      2.00000
     15       8.6731      2.00000
     16       8.8914      2.00000
     17       9.7855      2.00000
     18       9.7888      2.00000
     19      11.6890      0.82037
     20      11.6910      0.80429
     21      11.7995      0.11030
     22      12.3869      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3829      2.00000
      2       2.6795      2.00000
      3       3.6071      2.00000
      4       3.8798      2.00000
      5       4.3239      2.00000
      6       5.0980      2.00000
      7       5.1495      2.00000
      8       5.4768      2.00000
      9       6.5310      2.00000
     10       6.8686      2.00000
     11       6.9029      2.00000
     12       7.3372      2.00000
     13       7.3905      2.00000
     14       8.4799      2.00000
     15       8.4888      2.00000
     16       8.8404      2.00000
     17       9.6505      2.00000
     18       9.6615      2.00000
     19      11.7110      0.64265
     20      11.8059      0.08647
     21      11.8281      0.01886
     22      13.9631      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3841      2.00000
      2       2.6814      2.00000
      3       3.6069      2.00000
      4       3.8801      2.00000
      5       4.3250      2.00000
      6       5.0971      2.00000
      7       5.1507      2.00000
      8       5.4799      2.00000
      9       6.5370      2.00000
     10       6.8687      2.00000
     11       6.8993      2.00000
     12       7.3418      2.00000
     13       7.3887      2.00000
     14       8.4782      2.00000
     15       8.4811      2.00000
     16       8.8390      2.00000
     17       9.6485      2.00000
     18       9.6601      2.00000
     19      11.7095      0.65466
     20      11.8065      0.08432
     21      11.8274      0.02051
     22      13.9591      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3852      2.00000
      2       2.6812      2.00000
      3       3.6055      2.00000
      4       3.8801      2.00000
      5       4.3259      2.00000
      6       5.0968      2.00000
      7       5.1512      2.00000
      8       5.4812      2.00000
      9       6.5360      2.00000
     10       6.8672      2.00000
     11       6.9027      2.00000
     12       7.3399      2.00000
     13       7.3924      2.00000
     14       8.4783      2.00000
     15       8.4832      2.00000
     16       8.8386      2.00000
     17       9.6493      2.00000
     18       9.6597      2.00000
     19      11.7099      0.65127
     20      11.8068      0.08333
     21      11.8265      0.02298
     22      13.9556      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.213  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.213  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.172  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.213  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.172   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.002   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.020   0.000   0.415   0.013  -0.028   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.023   0.013   0.414   0.014   0.013  -0.025  -0.009   0.016  -0.008  -0.008  -0.007   0.002
  0.026  -0.013   1.687  -0.013   0.000  -0.025   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.020  -0.021  -0.013   1.528  -0.022   0.013   0.013   0.014   0.415   0.024  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.023   0.000  -0.022   1.688   0.000  -0.022   0.000   0.022   0.187   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.025   0.013   0.000   0.422   0.002   0.021   0.002   0.000   0.017  -0.011  -0.011   0.003  -0.011   0.001
  0.013   0.414   0.013   0.013  -0.022   0.002   0.423  -0.011   0.002   0.019   0.017  -0.011  -0.010  -0.011   0.003   0.001
 -0.028   0.014   0.188   0.014   0.000   0.021  -0.011   0.416  -0.011   0.000   0.000   0.000   0.003  -0.005   0.003   0.000
  0.013   0.013   0.013   0.415   0.022   0.002   0.002  -0.011   0.423  -0.018   0.017  -0.011   0.003  -0.011  -0.011   0.000
  0.000  -0.025   0.000   0.024   0.187   0.000   0.019   0.000  -0.018   0.417   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.018  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.008  -0.003  -0.007  -0.005  -0.011  -0.010   0.003   0.003   0.004  -0.019   0.002   0.284  -0.004  -0.004  -0.015
 -0.007  -0.008   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.018   0.002  -0.004   0.284  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.011   0.003   0.003  -0.011  -0.004  -0.019   0.002  -0.004  -0.004   0.284   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.02
    FORLOC:  VPU time    0.00: CPU time    0.01
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force =-0.1527144E-03[-0.103E-02, 0.724E-03]  d Energy =-0.1533299E-03 0.616E-06
 d Force = 0.2772815E-01[ 0.202E-01, 0.352E-01]  d Ewald  = 0.2773009E-01-0.194E-05


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.190912 eV

  energy  without entropy=      -38.130911  energy(sigma->0) =      -38.170911


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.21   -939.48   -939.44    -17.05    -16.89    -16.98
  Hartree     41.69     41.63     41.67     -2.97     -2.94     -2.96
  E(xc)     -170.98   -170.98   -170.97      0.12      0.12      0.12
  Local      140.21    140.48    140.38     16.54     16.39     16.48
  n-local    -36.14    -36.15    -36.15     -0.66     -0.65     -0.65
  augment    156.11    156.11    156.11      0.19      0.19      0.18
  Kinetic    489.13    489.15    489.16      0.65      0.64      0.63
  -------------------------------------------------------------------------------------
  Total       11.43     11.39     11.37     -3.18     -3.13     -3.17
  in kB      322.44    321.28    320.92    -89.65    -88.38    -89.39
  external pressure =      321.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.691E+01 -.709E+01 -.655E+01   0.657E+01 0.676E+01 0.620E+01   0.332E+00 0.322E+00 0.317E+00   0.157E-03 -.222E-04 0.240E-03
   0.566E+00 0.395E+01 0.335E+01   -.200E+01 -.313E+01 -.251E+01   0.133E+01 -.768E+00 -.749E+00   0.256E-03 0.165E-03 0.868E-04
   0.385E+01 -.322E+00 0.395E+01   -.304E+01 -.105E+01 -.314E+01   -.776E+00 0.137E+01 -.801E+00   -.360E-04 0.356E-07 0.661E-06
   0.397E+01 0.453E+01 0.358E+00   -.316E+01 -.375E+01 -.175E+01   -.782E+00 -.811E+00 0.135E+01   -.923E-04 0.305E-04 0.251E-03
   -.137E+01 -.102E+01 -.106E+01   0.163E+01 0.117E+01 0.120E+01   -.205E+00 -.162E+00 -.161E+00   -.156E-03 0.132E-03 -.447E-04
 -----------------------------------------------------------------------------------------------
   0.103E+00 0.507E-01 0.438E-01   -.444E-14 0.377E-14 -.222E-14   -.103E+00 -.505E-01 -.435E-01   0.128E-03 0.306E-03 0.534E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043        -0.007170     -0.010884     -0.033356
      0.42561      2.42843      2.42701        -0.106975      0.054355      0.092739
      2.42961      0.42315      2.43014         0.035706     -0.000130      0.001009
      2.43037      2.43129      0.42429         0.026169     -0.026929     -0.039818
      1.78156      1.78346      1.78411         0.052270     -0.016413     -0.020574
 -----------------------------------------------------------------------------------
    total drift:                                0.000353      0.000491      0.000780


--------------------------------------------------------------------------------------------------------


 Dimer: Projection
 Dimer: N*F0  -2.3789594378157544E-003
 Dimer: F0sq   3.0694898333574323E-002
 Dimer: Feffsq    3.0694898333574323E-002
 
  FORCES: max atom, RMS     0.151829    0.078352
  FORCE total and by dimension    0.175200    0.106749
 
 OPT: Flag  T
 OPT: CG Step
 OPT: CG step
 OPT: CG curvature     32.436489
 OPT: CG step_size     -0.004936


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    0.01: CPU time    0.01
    FEWALD:  VPU time    0.00: CPU time    0.00
    ORTHCH:  VPU time    0.02: CPU time    0.02
     LOOP+:  VPU time    3.14: CPU time    3.25


----------------------------------------- Iteration   35(   1)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.20: CPU time    0.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.28: CPU time    0.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3819119E+02  (-0.9048216E-02)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5959311 magnetization 

 Broyden mixing:
  rms(total) = 0.34084E-02    rms(broyden)= 0.33457E-02
  rms(prec ) = 0.82852E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11748306
  -1/2 Hartree   DENC   =      -125.01853363
  -V(xc)+E(xc)   XCENC  =       -64.94226779
  PAW double counting   =      2181.31400393    -2030.72517942
  entropy T*S    EENTRO =        -0.05997032
  eigenvalues    EBANDS =       232.37499507
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19119386 eV

  energy without entropy =      -38.13122354  energy(sigma->0) =      -38.17120375


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   2)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.26: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.34: CPU time    0.35

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1525900E-03  (-0.1783021E-03)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5956272 magnetization 

 Broyden mixing:
  rms(total) = 0.50372E-02    rms(broyden)= 0.50141E-02
  rms(prec ) = 0.15885E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3486
  0.3486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11748306
  -1/2 Hartree   DENC   =      -125.01956865
  -V(xc)+E(xc)   XCENC  =       -64.94234891
  PAW double counting   =      2181.33490475    -2030.74697421
  entropy T*S    EENTRO =        -0.05989551
  eigenvalues    EBANDS =       232.37677776
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19134645 eV

  energy without entropy =      -38.13145095  energy(sigma->0) =      -38.17138128


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   3)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.29: CPU time    0.29
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.37: CPU time    0.37

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.3187143E-04  (-0.2731300E-04)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5956222 magnetization 

 Broyden mixing:
  rms(total) = 0.20469E-02    rms(broyden)= 0.20212E-02
  rms(prec ) = 0.43747E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6678
  0.2918  1.0439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11748306
  -1/2 Hartree   DENC   =      -125.01929966
  -V(xc)+E(xc)   XCENC  =       -64.94236962
  PAW double counting   =      2181.33870922    -2030.75105558
  entropy T*S    EENTRO =        -0.05994068
  eigenvalues    EBANDS =       232.37688343
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19131458 eV

  energy without entropy =      -38.13137390  energy(sigma->0) =      -38.17133435


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   4)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.24: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.32: CPU time    0.33

 eigenvalue-minimisations  :   228
 total energy-change (2. order) : 0.6353373E-05  (-0.1553306E-05)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5956269 magnetization 

 Broyden mixing:
  rms(total) = 0.14392E-02    rms(broyden)= 0.14385E-02
  rms(prec ) = 0.30114E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0980
  2.0871  0.9295  0.2773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11748306
  -1/2 Hartree   DENC   =      -125.01853653
  -V(xc)+E(xc)   XCENC  =       -64.94239789
  PAW double counting   =      2181.34381329    -2030.75664266
  entropy T*S    EENTRO =        -0.05993007
  eigenvalues    EBANDS =       232.37662734
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130823 eV

  energy without entropy =      -38.13137816  energy(sigma->0) =      -38.17133154


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   5)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.23: CPU time    0.25
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.30: CPU time    0.33

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.3502303E-05  (-0.1860863E-05)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5956213 magnetization 

 Broyden mixing:
  rms(total) = 0.40221E-03    rms(broyden)= 0.39934E-03
  rms(prec ) = 0.12320E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0945
  2.4550  0.2779  0.8225  0.8225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11748306
  -1/2 Hartree   DENC   =      -125.01691312
  -V(xc)+E(xc)   XCENC  =       -64.94246283
  PAW double counting   =      2181.35742626    -2030.77157147
  entropy T*S    EENTRO =        -0.05994906
  eigenvalues    EBANDS =       232.37640719
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130472 eV

  energy without entropy =      -38.13135566  energy(sigma->0) =      -38.17132170


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   6)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.27: CPU time    0.27
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.35: CPU time    0.35

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.5677214E-07  (-0.2007410E-06)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5956157 magnetization 

 Broyden mixing:
  rms(total) = 0.36787E-03    rms(broyden)= 0.36583E-03
  rms(prec ) = 0.12184E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9725
  2.5216  0.8820  0.8820  0.2777  0.2989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11748306
  -1/2 Hartree   DENC   =      -125.01663547
  -V(xc)+E(xc)   XCENC  =       -64.94246898
  PAW double counting   =      2181.35891530    -2030.77321965
  entropy T*S    EENTRO =        -0.05990921
  eigenvalues    EBANDS =       232.37625494
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130478 eV

  energy without entropy =      -38.13139557  energy(sigma->0) =      -38.17133504


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   7)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.16: CPU time    0.17
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.02: CPU time    0.02
    MIXING:  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.24: CPU time    0.25

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.2258166E-06  (-0.5452603E-07)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5956152 magnetization 

 Broyden mixing:
  rms(total) = 0.12488E-03    rms(broyden)= 0.12287E-03
  rms(prec ) = 0.32566E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0736
  2.4679  1.2802  1.2802  0.8540  0.2758  0.2836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11748306
  -1/2 Hartree   DENC   =      -125.01662913
  -V(xc)+E(xc)   XCENC  =       -64.94247079
  PAW double counting   =      2181.35955796    -2030.77393810
  entropy T*S    EENTRO =        -0.05993516
  eigenvalues    EBANDS =       232.37635237
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130456 eV

  energy without entropy =      -38.13136940  energy(sigma->0) =      -38.17132617


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   8)  ---------------------------------------


    POTLOK:  VPU time    0.04: CPU time    0.04
    SETDIJ:  VPU time    0.01: CPU time    0.02
    EDDAV :  VPU time    0.18: CPU time    0.23
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    0.24: CPU time    0.29

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.5369360E-07  (-0.4504275E-07)
 number of electron   37.0000010 magnetization 
 augmentation part    10.5956152 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.61315759
  Ewald energy   TEWEN  =     -2818.11748306
  -1/2 Hartree   DENC   =      -125.01658857
  -V(xc)+E(xc)   XCENC  =       -64.94246859
  PAW double counting   =      2181.35917232    -2030.77354764
  entropy T*S    EENTRO =        -0.05993273
  eigenvalues    EBANDS =       232.37630240
  atomic energy  EATOM  =      2256.37008378
  ---------------------------------------------------
  free energy    TOTEN  =       -38.19130450 eV

  energy without entropy =      -38.13137177  energy(sigma->0) =      -38.17132692


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2793  0.5201
  (the norm of the test charge is              1.0000)
       1 -48.1177       2 -48.2363       3 -48.2363       4 -48.2363       5 -30.2186



 E-fermi :  11.6678     XC(G=0): -14.0571     alpha+bet :-16.1826
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8805      2.00000
      2       2.7516      2.00000
      3       3.7594      2.00000
      4       3.7595      2.00000
      5       4.6943      2.00000
      6       5.1863      2.00000
      7       5.1863      2.00000
      8       6.1244      2.00000
      9       6.6126      2.00000
     10       6.8426      2.00000
     11       6.8426      2.00000
     12       7.3368      2.00000
     13       7.3369      2.00000
     14       8.6705      2.00000
     15       8.6706      2.00000
     16       8.8925      2.00000
     17       9.7898      2.00000
     18       9.7898      2.00000
     19      11.6899      0.81378
     20      11.6899      0.81365
     21      11.8015      0.10324
     22      12.3837     -0.00001

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3766      2.00000
      2       2.6830      2.00000
      3       3.6063      2.00000
      4       3.8803      2.00000
      5       4.3251      2.00000
      6       5.0969      2.00000
      7       5.1503      2.00000
      8       5.4722      2.00000
      9       6.5348      2.00000
     10       6.8648      2.00000
     11       6.8982      2.00000
     12       7.3438      2.00000
     13       7.3950      2.00000
     14       8.4779      2.00000
     15       8.4816      2.00000
     16       8.8405      2.00000
     17       9.6501      2.00000
     18       9.6629      2.00000
     19      11.7103      0.64924
     20      11.8058      0.08736
     21      11.8278      0.01979
     22      13.9575      0.00000

 k-point   3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3766      2.00000
      2       2.6830      2.00000
      3       3.6064      2.00000
      4       3.8803      2.00000
      5       4.3251      2.00000
      6       5.0969      2.00000
      7       5.1503      2.00000
      8       5.4722      2.00000
      9       6.5349      2.00000
     10       6.8648      2.00000
     11       6.8982      2.00000
     12       7.3438      2.00000
     13       7.3950      2.00000
     14       8.4779      2.00000
     15       8.4816      2.00000
     16       8.8405      2.00000
     17       9.6501      2.00000
     18       9.6629      2.00000
     19      11.7103      0.64932
     20      11.8058      0.08738
     21      11.8278      0.01977
     22      13.9575      0.00000

 k-point   4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3766      2.00000
      2       2.6830      2.00000
      3       3.6064      2.00000
      4       3.8804      2.00000
      5       4.3251      2.00000
      6       5.0969      2.00000
      7       5.1503      2.00000
      8       5.4722      2.00000
      9       6.5348      2.00000
     10       6.8648      2.00000
     11       6.8982      2.00000
     12       7.3438      2.00000
     13       7.3950      2.00000
     14       8.4779      2.00000
     15       8.4816      2.00000
     16       8.8405      2.00000
     17       9.6501      2.00000
     18       9.6630      2.00000
     19      11.7102      0.64937
     20      11.8058      0.08732
     21      11.8278      0.01980
     22      13.9576      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:            1
 -4.213  -0.023   0.026  -0.023   0.000  -0.462   0.003  -0.004
 -0.023  -4.213  -0.013  -0.023   0.022   0.003  -0.462   0.002
  0.026  -0.013  -4.171  -0.013   0.000  -0.004   0.002  -0.467
 -0.023  -0.023  -0.013  -4.213  -0.022   0.003   0.003   0.002
  0.000   0.022   0.000  -0.022  -4.171   0.000  -0.003   0.000
 -0.462   0.003  -0.004   0.003   0.000   0.281   0.000   0.001
  0.003  -0.462   0.002   0.003  -0.003   0.000   0.281   0.000
 -0.004   0.002  -0.467   0.002   0.000   0.001   0.000   0.282
  0.003   0.003   0.002  -0.462   0.003   0.000   0.000   0.000
  0.000  -0.003   0.000   0.003  -0.467   0.000   0.000   0.000
  0.011   0.011   0.000   0.011   0.000  -0.001  -0.001   0.000
 -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.000   0.000   0.000
  0.001   0.002   0.002   0.002   0.000   0.000   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.000   0.000   0.000
 -0.001  -0.001   0.001   0.000   0.001   0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.001  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.528  -0.021   0.026  -0.021   0.000   0.415   0.013  -0.029   0.013   0.000  -0.009   0.016  -0.009  -0.007  -0.009   0.002
 -0.021   1.528  -0.013  -0.021   0.022   0.013   0.415   0.014   0.013  -0.025  -0.009   0.016  -0.009  -0.009  -0.007   0.002
  0.026  -0.013   1.687  -0.013   0.000  -0.026   0.013   0.188   0.013   0.000   0.000   0.000  -0.003   0.006  -0.003  -0.001
 -0.021  -0.021  -0.013   1.528  -0.022   0.013   0.013   0.014   0.415   0.025  -0.009   0.016  -0.007  -0.009  -0.009   0.001
  0.000   0.022   0.000  -0.022   1.687   0.000  -0.022   0.000   0.022   0.188   0.000   0.000  -0.005   0.000   0.005  -0.002
  0.415   0.013  -0.026   0.013   0.000   0.423   0.002   0.021   0.002   0.000   0.017  -0.011  -0.011   0.003  -0.011   0.001
  0.013   0.415   0.013   0.013  -0.022   0.002   0.423  -0.011   0.002   0.019   0.017  -0.011  -0.011  -0.011   0.003   0.001
 -0.029   0.014   0.188   0.014   0.000   0.021  -0.011   0.416  -0.011   0.000   0.000   0.000   0.003  -0.005   0.003   0.000
  0.013   0.013   0.013   0.415   0.022   0.002   0.002  -0.011   0.423  -0.019   0.017  -0.011   0.003  -0.011  -0.011   0.000
  0.000  -0.025   0.000   0.025   0.188   0.000   0.019   0.000  -0.019   0.416   0.000   0.000   0.004   0.000  -0.004   0.000
 -0.009  -0.009   0.000  -0.009   0.000   0.017   0.017   0.000   0.017   0.000   1.250  -0.408  -0.019  -0.019  -0.019   0.001
  0.016   0.016   0.000   0.016   0.000  -0.011  -0.011   0.000  -0.011   0.000  -0.408   0.174   0.002   0.002   0.002   0.000
 -0.009  -0.009  -0.003  -0.007  -0.005  -0.011  -0.011   0.003   0.003   0.004  -0.019   0.002   0.285  -0.004  -0.004  -0.015
 -0.007  -0.009   0.006  -0.009   0.000   0.003  -0.011  -0.005  -0.011   0.000  -0.019   0.002  -0.004   0.285  -0.004   0.000
 -0.009  -0.007  -0.003  -0.009   0.005  -0.011   0.003   0.003  -0.011  -0.004  -0.019   0.002  -0.004  -0.004   0.285   0.000
  0.002   0.002  -0.001   0.001  -0.002   0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.015   0.000   0.000   0.001
  0.001   0.002   0.002   0.002   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000   0.000  -0.015   0.000   0.000
  0.002   0.001  -0.001   0.002   0.002   0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.015   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------




--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time    0.02: CPU time    0.03
    FORLOC:  VPU time    0.00: CPU time    0.00
    FORNL :  VPU time    0.14: CPU time    0.14
    STRESS:  VPU time    0.16: CPU time    0.16
    FORCOR:  VPU time    0.04: CPU time    0.04
    FORHAR:  VPU time    0.01: CPU time    0.01
    MIXING:  VPU time    0.00: CPU time    0.00
 d Force = 0.3922016E-03[-0.215E-05, 0.787E-03]  d Energy = 0.3929841E-03-0.783E-06
 d Force =-0.1459864E-01[-0.184E-01,-0.108E-01]  d Ewald  =-0.1459943E-01 0.794E-06


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -38.191305 eV

  energy  without entropy=      -38.131372  energy(sigma->0) =      -38.171327


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z    330.61    330.61    330.61
  Ewald     -939.37   -939.37   -939.37    -16.98    -16.98    -16.98
  Hartree     41.67     41.67     41.67     -2.95     -2.95     -2.95
  E(xc)     -170.98   -170.98   -170.98      0.12      0.12      0.12
  Local      140.34    140.34    140.34     16.48     16.48     16.48
  n-local    -36.12    -36.12    -36.12     -0.66     -0.66     -0.66
  augment    156.11    156.11    156.11      0.19      0.19      0.19
  Kinetic    489.14    489.14    489.14      0.65      0.65      0.65
  -------------------------------------------------------------------------------------
  Total       11.40     11.40     11.40     -3.15     -3.15     -3.15
  in kB      321.73    321.74    321.74    -88.94    -88.94    -88.94
  external pressure =      321.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       56.78
      direct lattice vectors                 reciprocal lattice vectors
     3.843478533  0.000000000  0.000000000     0.260180977  0.000000000  0.000000000
     0.000000000  3.843478533  0.000000000     0.000000000  0.260180977  0.000000000
     0.000000000  0.000000000  3.843478533     0.000000000  0.000000000  0.260180977

  length of vectors
     3.843478533  3.843478533  3.843478533     0.260180977  0.260180977  0.260180977


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.720E+01 -.720E+01 -.720E+01   0.686E+01 0.687E+01 0.687E+01   0.332E+00 0.332E+00 0.332E+00   -.330E-03 -.228E-05 -.679E-03
   -.300E+00 0.435E+01 0.435E+01   -.106E+01 -.355E+01 -.355E+01   0.136E+01 -.793E+00 -.793E+00   -.312E-03 -.329E-03 0.165E-03
   0.434E+01 -.308E+00 0.434E+01   -.354E+01 -.106E+01 -.355E+01   -.793E+00 0.136E+01 -.793E+00   0.212E-03 -.165E-03 0.533E-03
   0.434E+01 0.434E+01 -.308E+00   -.354E+01 -.355E+01 -.106E+01   -.792E+00 -.792E+00 0.136E+01   0.296E-03 -.368E-04 -.485E-03
   -.111E+01 -.111E+01 -.111E+01   0.129E+01 0.129E+01 0.129E+01   -.174E+00 -.174E+00 -.174E+00   0.147E-03 0.114E-03 -.204E-03
 -----------------------------------------------------------------------------------------------
   0.637E-01 0.642E-01 0.647E-01   0.222E-14 0.511E-14 -.178E-14   -.634E-01 -.636E-01 -.640E-01   0.128E-04 -.420E-03 -.671E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.48043      0.48043      0.48043         0.000263      0.000564      0.000659
      0.42379      2.43038      2.43038        -0.000372     -0.000319     -0.000558
      2.43036      0.42378      2.43038         0.000064     -0.000049     -0.000202
      2.43036      2.43038      0.42378         0.000337      0.000058      0.000083
      1.78276      1.78276      1.78275        -0.000292     -0.000253      0.000018
 -----------------------------------------------------------------------------------
    total drift:                                0.000332      0.000143     -0.000035


--------------------------------------------------------------------------------------------------------


 Dimer: -----------------
 Dimer: Itr    9 Rot    0

 Dimer: Central Point
 Dimer: F0      0.000934

 Dimer: Projection
 Dimer: N*F0   2.3797688803998822E-004
 Dimer: F0sq   8.7235431504013565E-007
 Dimer: Feffsq    8.7235431504013583E-007
 
  FORCES: max atom, RMS     0.000795    0.000418
  FORCE total and by dimension    0.000934    0.000592


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  VPU time    2.83: CPU time    2.98
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       90.683
                            User time (sec):       73.101
                          System time (sec):       17.582
                         Elapsed time (sec):       96.540
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:       852337
                          Major page faults:            0
                 Voluntary context switches:       112060
