 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.06.20  09:02:47
 running on    1 nodes
 each image running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_GGA Fe 03Mar1998                   
 POTCAR:   PAW_GGA Fe 03Mar1998                   
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = 91                                                                  
   EATOM  =   595.5622 eV,   43.7726 Ry                                         
                                                                                
   TITEL  = PAW_GGA Fe 03Mar1998                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.907; ENMIN  =  200.930 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    -.007                                                            
   RMAX   =    2.817    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    core radius for depl-charge                             
   QCUT   =   -4.437; QGAM   =    8.875    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.300                                                     
     2   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     1  -.200     23  2.300                                                     
     1   .000     23  2.300                                                     
     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
 
 PAW_GGA Fe 03Mar1998                   :
 energy of atom  1       EATOM= -595.5622
 kinetic energy error for atom=    0.0239 (will be added to EATOM!!)
 
 
 POSCAR: Fe3                                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        7
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 2.03d, (02/18/09)

 CHAIN: initializing optimizer
 
 OPT: Using VASP QUASI-newton optimizer
 CHAIN: Read ICHAIN            0
 CHAIN: Running the NEB
 NEB:          SPRING     -5.000000
 NEB:          LCLIMB      T
 NEB:     LTANGENTOLD      F
 NEB:           LDNEB      F
 NEB:        LDNEBORG      F
 NEB:          EFIRST      0.000000
 NEB:           ELAST      0.000000
 
 POSCAR: Fe3                                     
  positions in direct lattice
  No initial velocities read in
 
 POSCAR: Fe3                                     
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.000  0.250  0.250-   2 2.20   3 2.20   2 2.20   3 2.20
   2  0.500  0.000  0.500-   1 2.20   1 2.20   3 2.54   3 2.54   3 2.54   3 2.54
   3  0.500  0.500  0.000-   1 2.20   1 2.20   2 2.54   2 2.54   2 2.54   2 2.54
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.5850510000
  
  Lattice vectors:
  
 A1 = (   3.5850510000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.5850510000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.5850510000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.
 The point group associated with its full space group is D_2h.

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial space group operations
 (whereof  4 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_2v.
 The point group associated with its full space group is D_2h.
 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      4.000000
  0.250000 -0.250000  0.250000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.069734  0.069734  0.069734      4.000000
  0.069734 -0.069734  0.069734      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10886
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               3
 NGX,Y,Z   is equivalent  to a cutoff of  11.13, 11.13, 11.13 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  22.26, 22.26, 22.26 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    21 NGY =   21 NGZ =   21
 SYSTEM =  unknown system                          
 POSCAR =  Fe3                                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    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  =  334.9 eV  24.61 Ry    4.96 a.u.   5.35  5.35  5.35*2*pi/ulx,y,z
   ENINI  =  334.9     initial cutoff
   ENAUG  =  511.4 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   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
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =    191    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    191    inner block; outer block 
   IBRION =      1    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   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    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 =****** mass=  -0.294E-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 =  55.85
  Ionic Valenz
   ZVAL   =   8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
   NELECT =      24.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   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 =  0.16E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      15.36       103.65
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.317194  2.489137 23.606126  1.735001
  Thomas-Fermi vector in A             =   2.447253
 
 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
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     7    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field



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


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform 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            4
 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  :      334.88
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051000  0.000000000  0.000000000     0.278936060  0.000000000  0.000000000
     0.000000000  3.585051000  0.000000000     0.000000000  0.278936060  0.000000000
     0.000000000  0.000000000  3.585051000     0.000000000  0.000000000  0.278936060

  length of vectors
     3.585051000  3.585051000  3.585051000     0.278936060  0.278936060  0.278936060


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.06973401  0.06973401  0.06973401       0.500
   0.06973401 -0.06973401  0.06973401       0.500
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.25000000  0.25000000  0.25000000       0.500
   0.25000000 -0.25000000  0.25000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.25000000  0.25000000
   0.50000000  0.00000000  0.50000000
   0.50000000  0.50000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.89626275  0.89626275
   1.79252550  0.00000000  1.79252550
   1.79252550  1.79252550  0.00000000
 


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


 k-point  1 :  0.25000.25000.2500  plane waves:     630
 k-point  2 :  0.2500-.25000.2500  plane waves:     630

 maximum and minimum number of plane-waves per node :     630    630

 maximum number of plane-waves:     630
 maximal index in each direction: 
   IXMAX=  5   IYMAX=  5   IZMAX=  5
   IXMIN= -5   IYMIN= -5   IZMIN= -5

 NGX is ok and might be reduce to  22
 NGY is ok and might be reduce to  22
 NGZ is ok and might be reduce to  22

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node  40541. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      211. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:       46. kBytes
   wavefun   :      350. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 11
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   1331 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron   24.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        10395 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.494
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.02: real time    0.01
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.67: real time    0.49
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    1.86: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.61: real time    1.05

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.1226279E+03  (-0.8137652E+03)
 number of electron   24.0000000 magnetization 
 augmentation part    24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1516.62787332
  -1/2 Hartree   DENC   =      -478.71812717
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.29660387
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =        -0.03656951
  eigenvalues    EBANDS =       211.27133676
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       122.62785725 eV

  energy without entropy =      122.66442675  energy(sigma->0) =      122.64004708


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




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


     EDDAV:  cpu time    1.17: real time    0.29
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    0.30

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.1375911E+03  (-0.1337282E+03)
 number of electron   24.0000000 magnetization 
 augmentation part    24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1516.62787332
  -1/2 Hartree   DENC   =      -478.71812717
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.29660387
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =         0.02571443
  eigenvalues    EBANDS =        73.61795401
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -14.96324158 eV

  energy without entropy =      -14.98895601  energy(sigma->0) =      -14.97181306


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




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


     EDDAV:  cpu time    1.58: real time    0.39
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.59: real time    0.40

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.8302034E+01  (-0.8140143E+01)
 number of electron   24.0000000 magnetization 
 augmentation part    24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1516.62787332
  -1/2 Hartree   DENC   =      -478.71812717
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.29660387
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =        -0.04607712
  eigenvalues    EBANDS =        65.38771142
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -23.26527571 eV

  energy without entropy =      -23.21919859  energy(sigma->0) =      -23.24991667


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




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


     EDDAV:  cpu time    1.20: real time    0.30
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    0.30

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.1673581E+00  (-0.1672949E+00)
 number of electron   24.0000000 magnetization 
 augmentation part    24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1516.62787332
  -1/2 Hartree   DENC   =      -478.71812717
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.29660387
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =        -0.04617267
  eigenvalues    EBANDS =        65.22044891
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -23.43263377 eV

  energy without entropy =      -23.38646110  energy(sigma->0) =      -23.41724288


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




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


     EDDAV:  cpu time    1.08: real time    0.27
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.16: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    0.34

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.2078618E-02  (-0.2078579E-02)
 number of electron   24.0000013 magnetization 
 augmentation part    11.0199785 magnetization 

 Broyden mixing:
  rms(total) = 0.13211E+01    rms(broyden)= 0.13202E+01
  rms(prec ) = 0.32220E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1516.62787332
  -1/2 Hartree   DENC   =      -478.71812717
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.29660387
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =        -0.04616416
  eigenvalues    EBANDS =        65.21836179
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -23.43471239 eV

  energy without entropy =      -23.38854823  energy(sigma->0) =      -23.41932433


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.31: real time    0.34
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.77: real time    0.69

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.5717114E+00  (-0.5456525E+01)
 number of electron   24.0000016 magnetization 
 augmentation part    13.3617424 magnetization 

 Broyden mixing:
  rms(total) = 0.18798E+01    rms(broyden)= 0.18794E+01
  rms(prec ) = 0.56106E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3840
  0.3840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1516.62787332
  -1/2 Hartree   DENC   =      -429.02177153
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.91153065
  PAW double counting   =      1419.72308048    -1436.35396834
  entropy T*S    EENTRO =        -0.01722157
  eigenvalues    EBANDS =        11.75824638
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -22.86300098 eV

  energy without entropy =      -22.84577940  energy(sigma->0) =      -22.85726045


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.39: real time    0.36
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.86: real time    0.71

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.5590671E+01  (-0.4500939E+01)
 number of electron   24.0000014 magnetization 
 augmentation part    13.3383856 magnetization 

 Broyden mixing:
  rms(total) = 0.35866E+01    rms(broyden)= 0.35858E+01
  rms(prec ) = 0.10931E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3961
  0.1055  0.6867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1516.62787332
  -1/2 Hartree   DENC   =      -436.35479330
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.25131987
  PAW double counting   =      1443.56341080    -1462.66847553
  entropy T*S    EENTRO =        -0.03184478
  eigenvalues    EBANDS =        15.64960817
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -28.45367180 eV

  energy without entropy =      -28.42182702  energy(sigma->0) =      -28.44305687


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




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


    POTLOK:  cpu time    0.28: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.39: real time    0.36
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.89: real time    0.72

 eigenvalue-minimisations  :   104
 total energy-change (2. order) : 0.7864902E+01  (-0.2589060E+01)
 number of electron   24.0000015 magnetization 
 augmentation part    12.4878381 magnetization 

 Broyden mixing:
  rms(total) = 0.25583E+00    rms(broyden)= 0.24821E+00
  rms(prec ) = 0.56303E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4872
  0.1061  0.8735  0.4821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1516.62787332
  -1/2 Hartree   DENC   =      -445.88688387
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.71472445
  PAW double counting   =      1476.10672792    -1498.59658596
  entropy T*S    EENTRO =        -0.03862394
  eigenvalues    EBANDS =        35.97476833
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.58877012 eV

  energy without entropy =      -20.55014617  energy(sigma->0) =      -20.57589547


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.13: real time    0.29
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    0.65

 eigenvalue-minimisations  :    80
 total energy-change (2. order) : 0.6867796E-01  (-0.7928969E-01)
 number of electron   24.0000016 magnetization 
 augmentation part    12.4520725 magnetization 

 Broyden mixing:
  rms(total) = 0.13664E+00    rms(broyden)= 0.13609E+00
  rms(prec ) = 0.30433E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8988
  2.1460  0.1060  0.6716  0.6716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1516.62787332
  -1/2 Hartree   DENC   =      -443.63698804
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.61942338
  PAW double counting   =      1503.47440156    -1527.29018439
  entropy T*S    EENTRO =        -0.04830377
  eigenvalues    EBANDS =        35.22445614
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.52009215 eV

  energy without entropy =      -20.47178839  energy(sigma->0) =      -20.50399090


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




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


    POTLOK:  cpu time    0.35: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.30: real time    0.33
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    0.69

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1728263E-01  (-0.1101239E-01)
 number of electron   24.0000016 magnetization 
 augmentation part    12.5446246 magnetization 

 Broyden mixing:
  rms(total) = 0.45073E-01    rms(broyden)= 0.44876E-01
  rms(prec ) = 0.86293E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9423
  2.3821  0.1060  0.6439  0.6439  0.9357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1516.62787332
  -1/2 Hartree   DENC   =      -440.72732580
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.49836264
  PAW double counting   =      1521.91671231    -1546.26713842
  entropy T*S    EENTRO =        -0.04191778
  eigenvalues    EBANDS =        32.98139456
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.50280952 eV

  energy without entropy =      -20.46089174  energy(sigma->0) =      -20.48883693


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




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


    POTLOK:  cpu time    0.35: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.30: real time    0.33
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    0.69

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.3632200E-03  (-0.6298842E-03)
 number of electron   24.0000016 magnetization 
 augmentation part    12.5643659 magnetization 

 Broyden mixing:
  rms(total) = 0.22481E-01    rms(broyden)= 0.22422E-01
  rms(prec ) = 0.56092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0925
  2.5768  1.7971  0.1060  0.7131  0.7131  0.6489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1516.62787332
  -1/2 Hartree   DENC   =      -440.05926056
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.47612932
  PAW double counting   =      1530.07521383    -1554.70872095
  entropy T*S    EENTRO =        -0.04439520
  eigenvalues    EBANDS =        32.62148430
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.50244630 eV

  energy without entropy =      -20.45805109  energy(sigma->0) =      -20.48764790


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




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


    POTLOK:  cpu time    0.35: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.13: real time    0.29
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    0.65

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.1345287E-04  (-0.2175384E-03)
 number of electron   24.0000016 magnetization 
 augmentation part    12.5570855 magnetization 

 Broyden mixing:
  rms(total) = 0.92141E-02    rms(broyden)= 0.91366E-02
  rms(prec ) = 0.22164E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0422
  2.4312  1.8937  0.1060  0.7985  0.7985  0.6336  0.6336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1516.62787332
  -1/2 Hartree   DENC   =      -440.10359612
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.48635574
  PAW double counting   =      1534.83383666    -1559.64290000
  entropy T*S    EENTRO =        -0.04375857
  eigenvalues    EBANDS =        32.83049958
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.50245975 eV

  energy without entropy =      -20.45870118  energy(sigma->0) =      -20.48787356


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




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


    POTLOK:  cpu time    0.34: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.63: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    0.45

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2744986E-04  (-0.4638307E-04)
 number of electron   24.0000016 magnetization 
 augmentation part    12.5570855 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1516.62787332
  -1/2 Hartree   DENC   =      -440.10054915
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.48612258
  PAW double counting   =      1534.44261383    -1559.21197556
  entropy T*S    EENTRO =        -0.04427150
  eigenvalues    EBANDS =        32.78852454
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.50243230 eV

  energy without entropy =      -20.45816080  energy(sigma->0) =      -20.48767513


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -46.4252       2 -46.0298       3 -46.0298
 
 
 
 E-fermi :   3.2669     XC(G=0): -11.3163     alpha+bet :-10.0907
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4553      2.00000
      2       0.0387      2.00000
      3       0.4488      2.00000
      4       0.4651      2.00000
      5       1.0000      2.00000
      6       1.2382      2.00000
      7       1.4623      2.00000
      8       1.7124      2.00000
      9       2.5780      2.00001
     10       2.9243      2.03597
     11       3.0509      2.06315
     12       3.2123      1.44322
     13       3.2430      1.20106
     14       3.6413     -0.02363
     15       3.6973     -0.00949
     16       4.2897      0.00000

 k-point   2 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.3739      2.00000
      2       0.2059      2.00000
      3       0.4716      2.00000
      4       0.6535      2.00000
      5       0.7565      2.00000
      6       0.9504      2.00000
      7       1.8087      2.00000
      8       2.0920      2.00000
      9       2.1293      2.00000
     10       2.3661      2.00000
     11       2.8179      2.00670
     12       3.2439      1.19306
     13       3.3953      0.12425
     14       3.6249     -0.02962
     15       3.7340     -0.00468
     16       4.1218      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
 -6.795   0.000   0.000   0.025   0.000  -0.294   0.000   0.000
  0.000  -6.629   0.028   0.000  -0.049   0.000  -0.341  -0.008
  0.000   0.028  -6.704   0.000   0.068   0.000  -0.008  -0.320
  0.025   0.000   0.000  -6.795   0.000  -0.006   0.000   0.000
  0.000  -0.049   0.068   0.000  -6.783   0.000   0.014  -0.019
 -0.294   0.000   0.000  -0.006   0.000   0.824   0.000   0.000
  0.000  -0.341  -0.008   0.000   0.014   0.000   0.837   0.003
  0.000  -0.008  -0.320   0.000  -0.019   0.000   0.003   0.831
 -0.006   0.000   0.000  -0.294   0.000   0.001   0.000   0.000
  0.000   0.014  -0.019   0.000  -0.297   0.000  -0.004   0.005
  0.000  -0.010  -0.011   0.000   0.020   0.000   0.001   0.002
  0.000   0.002   0.002   0.000  -0.003   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
  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
  1.416   0.000   0.000  -0.184   0.000   0.233   0.000   0.000  -0.077   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.504   0.062   0.000  -0.108   0.000   0.012  -0.021   0.000   0.037  -0.137   0.005   0.000   0.000   0.000   0.000
  0.000   0.062   1.337   0.000  -0.053   0.000  -0.018   0.097   0.000  -0.061  -0.091   0.011   0.000   0.000   0.000   0.000
 -0.184   0.000   0.000   1.416   0.000  -0.077   0.000   0.000   0.233   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.108  -0.053   0.000   1.399   0.000   0.032  -0.061   0.000   0.167   0.158  -0.020   0.000   0.000   0.000   0.000
  0.233   0.000   0.000  -0.077   0.000   0.096   0.000   0.000  -0.010   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.012  -0.018   0.000   0.032   0.000   0.070  -0.001   0.000   0.001  -0.167   0.007   0.000   0.000   0.000   0.000
  0.000  -0.021   0.097   0.000  -0.061   0.000  -0.001   0.079   0.000  -0.053  -0.124   0.016   0.000   0.000   0.000   0.000
 -0.077   0.000   0.000   0.233   0.000  -0.010   0.000   0.000   0.096   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.037  -0.061   0.000   0.167   0.000   0.001  -0.053   0.000   0.140   0.215  -0.027   0.000   0.000   0.000   0.000
  0.000  -0.137  -0.091   0.000   0.158   0.000  -0.167  -0.124   0.000   0.215   1.472  -0.192   0.000   0.000   0.000   0.000
  0.000   0.005   0.011   0.000  -0.020   0.000   0.007   0.016   0.000  -0.027  -0.192   0.036   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   0.144  -0.048   0.000  -0.006
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.048   0.144   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   0.258   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  -0.006   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  -0.006   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  -0.008   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.502432 eV

  energy  without entropy=      -20.458161  energy(sigma->0) =      -20.487675
 
    CHARGE:  cpu time    0.13: real time    0.06
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.17: real time    0.17
    STRESS:  cpu time    0.51: real time    0.29
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   134.15010   134.15010   134.15010
  Ewald    -409.40855  -553.61003  -553.61003     0.00000   -92.72677     0.00000
  Hartree   185.25084   127.46588   127.46588     0.00000   -41.19141     0.00000
  E(xc)    -116.33786  -116.06006  -116.06006     0.00000     0.22721     0.00000
  Local     -35.18149   155.24354   155.24354     0.00000   129.91256     0.00000
  n-local   -86.95088   -88.34412   -88.34411    -2.58124    -0.47893     3.32044
  augment   110.65889   114.15026   114.15028    -0.00002     0.37300    -0.00001
  Kinetic   214.49607   220.99080   220.99081     1.70711     0.48274    -3.89313
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.32288    -6.01361    -6.01361     0.00000    -3.40160     0.00000
  in kB    -115.54196  -209.10272  -209.10272     0.00000  -118.27906     0.00000
  external pressure =     -177.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051000  0.000000000  0.000000000     0.278936060  0.000000000  0.000000000
     0.000000000  3.585051000  0.000000000     0.000000000  0.278936060  0.000000000
     0.000000000  0.000000000  3.585051000     0.000000000  0.000000000  0.278936060

  length of vectors
     3.585051000  3.585051000  3.585051000     0.278936060  0.278936060  0.278936060


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.497E-14 0.157E-12 0.200E-13   0.948E-15 -.888E-14 -.213E-13   0.000E+00 0.212E-21 0.106E-21   -.269E-13 -.687E-13 -.317E-13
   0.230E-12 0.757E+02 -.757E+02   -.449E-14 -.765E+02 0.765E+02   -.542E-19 -.585E+00 0.585E+00   -.545E-13 -.428E-01 0.428E-01
   0.243E-12 -.757E+02 0.757E+02   0.428E-14 0.765E+02 -.765E+02   0.542E-19 0.585E+00 -.585E+00   -.156E-13 0.428E-01 -.428E-01
 -----------------------------------------------------------------------------------------------
   0.478E-12 -.132E-11 -.430E-11   0.733E-15 0.000E+00 0.000E+00   0.000E+00 -.222E-15 -.111E-15   -.970E-13 -.133E-12 0.444E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.89626      0.89626         0.000000      0.000000      0.000000
      1.79253      0.00000      1.79253         0.000000     -1.428918      1.428918
      1.79253      1.79253      0.00000         0.000000      1.428918     -1.428918
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.45: real time    0.29


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):    20.502432   20.502432

 NEB: Tangent
 ----------------------------------------------
      0.00000     -0.70711     -0.70711
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000000    2.857837    0.000000
 NEB: distance to prev, next image, angle between     1.267507    1.267507  180.000000
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     2.020796    1.649973
  FORCE total and by dimension    2.857837    1.428918
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.394E+00   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.01
     LOOP+:  cpu time   23.29: real time    8.89
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.00: real time    0.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    0.62

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.2816856E+00  (-0.7907179E+01)
 number of electron   24.0000014 magnetization 
 augmentation part    12.4620688 magnetization 

 Broyden mixing:
  rms(total) = 0.18225E+00    rms(broyden)= 0.17879E+00
  rms(prec ) = 0.34295E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1533.81057684
  -1/2 Hartree   DENC   =      -425.47198034
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.39981197
  PAW double counting   =      1534.72089693    -1559.49422234
  entropy T*S    EENTRO =        -0.00933714
  eigenvalues    EBANDS =        35.11628612
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.78414533 eV

  energy without entropy =      -20.77480820  energy(sigma->0) =      -20.78103295


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.18: real time    0.31
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    0.67

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.8265748E-01  (-0.1437226E+00)
 number of electron   24.0000013 magnetization 
 augmentation part    12.6414445 magnetization 

 Broyden mixing:
  rms(total) = 0.14571E+00    rms(broyden)= 0.14537E+00
  rms(prec ) = 0.36154E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6272
  0.6272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1533.81057684
  -1/2 Hartree   DENC   =      -422.79135742
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.26243477
  PAW double counting   =      1524.08162113    -1548.05645559
  entropy T*S    EENTRO =        -0.01363823
  eigenvalues    EBANDS =        31.69619308
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.86680281 eV

  energy without entropy =      -20.85316458  energy(sigma->0) =      -20.86225673


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.46: real time    0.37
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.99: real time    0.74

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.8186536E-01  (-0.5680989E-01)
 number of electron   24.0000014 magnetization 
 augmentation part    12.6101509 magnetization 

 Broyden mixing:
  rms(total) = 0.56121E+00    rms(broyden)= 0.56093E+00
  rms(prec ) = 0.17158E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4239
  0.7673  0.0805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1533.81057684
  -1/2 Hartree   DENC   =      -424.00141418
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.31567049
  PAW double counting   =      1524.51270714    -1548.74939489
  entropy T*S    EENTRO =        -0.02938070
  eigenvalues    EBANDS =        33.04874452
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.94866817 eV

  energy without entropy =      -20.91928747  energy(sigma->0) =      -20.93887460


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




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


    POTLOK:  cpu time    0.32: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.55: real time    0.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.15: real time    0.76

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.9135536E-01  (-0.5904824E-01)
 number of electron   24.0000013 magnetization 
 augmentation part    12.5776130 magnetization 

 Broyden mixing:
  rms(total) = 0.92117E-01    rms(broyden)= 0.90584E-01
  rms(prec ) = 0.21465E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9298
  0.0645  0.7313  1.9937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1533.81057684
  -1/2 Hartree   DENC   =      -424.57276464
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.33997754
  PAW double counting   =      1524.55581569    -1548.89697459
  entropy T*S    EENTRO =        -0.01584725
  eigenvalues    EBANDS =        33.77808099
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.85731281 eV

  energy without entropy =      -20.84146556  energy(sigma->0) =      -20.85203039


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.36: real time    0.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.00: real time    0.78

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.8622602E-02  (-0.3820628E-02)
 number of electron   24.0000013 magnetization 
 augmentation part    12.5507841 magnetization 

 Broyden mixing:
  rms(total) = 0.30554E-01    rms(broyden)= 0.30371E-01
  rms(prec ) = 0.67311E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9094
  2.1404  0.7164  0.7164  0.0646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1533.81057684
  -1/2 Hartree   DENC   =      -425.24432149
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.36225484
  PAW double counting   =      1520.84504354    -1545.24420728
  entropy T*S    EENTRO =        -0.02160363
  eigenvalues    EBANDS =        34.49974437
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.84869021 eV

  energy without entropy =      -20.82708658  energy(sigma->0) =      -20.84148900


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.27: real time    0.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.97: real time    0.69

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.1262958E-02  (-0.4916245E-03)
 number of electron   24.0000013 magnetization 
 augmentation part    12.5639222 magnetization 

 Broyden mixing:
  rms(total) = 0.14320E-01    rms(broyden)= 0.14172E-01
  rms(prec ) = 0.33038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0005
  2.4967  0.0646  0.8423  0.8423  0.7564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1533.81057684
  -1/2 Hartree   DENC   =      -424.88699569
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.34423337
  PAW double counting   =      1519.42113260    -1543.71236745
  entropy T*S    EENTRO =        -0.01765919
  eigenvalues    EBANDS =        34.04982966
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.84742725 eV

  energy without entropy =      -20.82976806  energy(sigma->0) =      -20.84154085


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.83: real time    0.22
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.51

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2965101E-04  (-0.5995598E-04)
 number of electron   24.0000013 magnetization 
 augmentation part    12.5639222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1533.81057684
  -1/2 Hartree   DENC   =      -424.87884801
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.34256117
  PAW double counting   =      1518.51237383    -1542.78025272
  entropy T*S    EENTRO =        -0.01933531
  eigenvalues    EBANDS =        34.02170400
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.84739760 eV

  energy without entropy =      -20.82806229  energy(sigma->0) =      -20.84095250


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -46.2918       2 -46.0521       3 -46.0521
 
 
 
 E-fermi :   3.2747     XC(G=0): -11.3517     alpha+bet :-10.0907
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4372      2.00000
      2       0.1681      2.00000
      3       0.5740      2.00000
      4       0.7970      2.00000
      5       1.0912      2.00000
      6       1.2915      2.00000
      7       1.4734      2.00000
      8       1.7697      2.00000
      9       2.4717      2.00000
     10       2.9398      2.03935
     11       2.9660      2.05136
     12       3.2173      1.46435
     13       3.3586      0.35424
     14       3.5912     -0.04775
     15       3.6291     -0.03105
     16       4.3247      0.00000

 k-point   2 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.3497      2.00000
      2       0.5062      2.00000
      3       0.6186      2.00000
      4       0.8186      2.00000
      5       0.9122      2.00000
      6       1.0977      2.00000
      7       1.7170      2.00000
      8       2.1354      2.00000
      9       2.1357      2.00000
     10       2.2393      2.00000
     11       2.6945      2.00032
     12       3.1503      1.85909
     13       3.3643      0.31935
     14       3.7354     -0.00532
     15       3.7500     -0.00394
     16       4.1174      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
 -6.685   0.000   0.000   0.000   0.000  -0.326   0.000   0.000
  0.000  -6.616   0.009   0.000  -0.016   0.000  -0.345  -0.003
  0.000   0.009  -6.650   0.000   0.011   0.000  -0.003  -0.335
  0.000   0.000   0.000  -6.685   0.000   0.001   0.000   0.000
  0.000  -0.016   0.011   0.000  -6.662   0.000   0.005  -0.003
 -0.326   0.000   0.000   0.001   0.000   0.833   0.000   0.000
  0.000  -0.345  -0.003   0.000   0.005   0.000   0.838   0.001
  0.000  -0.003  -0.335   0.000  -0.003   0.000   0.001   0.835
  0.001   0.000   0.000  -0.326   0.000  -0.001   0.000   0.000
  0.000   0.005  -0.003   0.000  -0.332   0.000  -0.002   0.001
  0.000  -0.001  -0.003   0.000   0.005   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   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   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
  1.395   0.000   0.000  -0.169   0.000   0.200   0.000   0.000  -0.085   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.460   0.041   0.000  -0.072   0.000   0.017  -0.011   0.000   0.018  -0.169   0.025   0.000   0.000   0.000   0.000
  0.000   0.041   1.336   0.000  -0.083   0.000  -0.010   0.064   0.000  -0.040  -0.081   0.018   0.000   0.000   0.000   0.000
 -0.169   0.000   0.000   1.395   0.000  -0.085   0.000   0.000   0.200   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.072  -0.083   0.000   1.432   0.000   0.017  -0.040   0.000   0.110   0.140  -0.031   0.000   0.000   0.000   0.000
  0.200   0.000   0.000  -0.085   0.000   0.082   0.000   0.000  -0.007   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.017  -0.010   0.000   0.017   0.000   0.058  -0.004   0.000   0.007  -0.137   0.008   0.000   0.000   0.000   0.000
  0.000  -0.011   0.064   0.000  -0.040   0.000  -0.004   0.072   0.000  -0.038  -0.091   0.015   0.000   0.000   0.000   0.000
 -0.085   0.000   0.000   0.200   0.000  -0.007   0.000   0.000   0.082   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.018  -0.040   0.000   0.110   0.000   0.007  -0.038   0.000   0.116   0.157  -0.026   0.000   0.000   0.000   0.000
  0.000  -0.169  -0.081   0.000   0.140   0.000  -0.137  -0.091   0.000   0.157   1.355  -0.200   0.000   0.000   0.000   0.000
  0.000   0.025   0.018   0.000  -0.031   0.000   0.008   0.015   0.000  -0.026  -0.200   0.040   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   0.134  -0.044   0.000  -0.006
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.044   0.134   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   0.235   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  -0.006   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  -0.006   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  -0.009   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.847398 eV

  energy  without entropy=      -20.828062  energy(sigma->0) =      -20.840952
 
    CHARGE:  cpu time    0.11: real time    0.07
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.17: real time    0.18
    STRESS:  cpu time    0.61: real time    0.30
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   134.15010   134.15010   134.15010
  Ewald    -470.78459  -531.51336  -531.51336     0.00000   -96.06365     0.00000
  Hartree   154.22021   135.29594   135.29594     0.00000   -43.94992     0.00000
  E(xc)    -116.09002  -115.73400  -115.73399     0.00000     0.28916     0.00000
  Local      52.00583   127.69533   127.69533     0.00000   137.55713     0.00000
  n-local   -88.69342   -89.29941   -89.29941    -1.77110    -0.68364     3.33883
  augment   112.94063   113.31788   113.31788    -0.00003    -0.03295    -0.00004
  Kinetic   217.37894   218.34376   218.34376    -0.02588     1.54546    -3.80280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.87231    -7.74376    -7.74376     0.00000    -1.33840     0.00000
  in kB    -169.41814  -269.26291  -269.26291     0.00000   -46.53815     0.00000
  external pressure =     -235.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051000  0.000000000  0.000000000     0.278936060  0.000000000  0.000000000
     0.000000000  3.585051000  0.000000000     0.000000000  0.278936060  0.000000000
     0.000000000  0.000000000  3.585051000     0.000000000  0.000000000  0.278936060

  length of vectors
     3.585051000  3.585051000  3.585051000     0.278936060  0.278936060  0.278936060


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.902E-14 0.158E-12 0.996E-14   0.233E-14 -.533E-14 0.000E+00   0.000E+00 0.207E-24 0.517E-24   -.382E-13 -.887E-13 -.232E-13
   0.227E-12 0.477E+02 -.477E+02   -.468E-15 -.478E+02 0.478E+02   0.000E+00 -.125E+01 0.125E+01   -.485E-13 0.122E+00 -.122E+00
   0.221E-12 -.477E+02 0.477E+02   -.113E-14 0.478E+02 -.478E+02   0.000E+00 0.125E+01 -.125E+01   -.238E-13 -.122E+00 0.122E+00
 -----------------------------------------------------------------------------------------------
   0.457E-12 -.130E-11 -.438E-11   0.733E-15 -.711E-14 0.000E+00   0.000E+00 0.222E-15 0.000E+00   -.110E-12 -.162E-12 0.341E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.89626      0.89626         0.000000      0.000000      0.000000
      1.79253     -0.06893      1.86146         0.000000     -1.153114      1.153114
      1.79253      1.86146     -0.06893         0.000000      1.153114     -1.153114
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.3559839E+00[ 0.318E+00, 0.394E+00]  d Energy = 0.3449653E+00 0.110E-01
 d Force = 0.1713048E+02[ 0.132E+02, 0.211E+02]  d Ewald  = 0.1718270E+02-0.522E-01


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


    POTLOK:  cpu time    0.45: real time    0.29


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):    20.847398   20.847398

 NEB: Tangent
 ----------------------------------------------
      0.00000     -0.70711     -0.70711
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000000    2.306229    0.000000
 NEB: distance to prev, next image, angle between     1.274983    1.274983  167.584425
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     1.630750    1.331502
  FORCE total and by dimension    2.306229    1.153114
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.257E+00   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.1809
 eigenvalue spectrum of G is  5.1809


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.01
     LOOP+:  cpu time   14.71: real time    6.06
   RESPFUN:  cpu time    0.17: real time    0.07


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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.01: real time    0.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    0.62

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.1510864E+02  (-0.1997938E+03)
 number of electron   24.0000003 magnetization 
 augmentation part    14.1536737 magnetization 

 Broyden mixing:
  rms(total) = 0.94946E+00    rms(broyden)= 0.94679E+00
  rms(prec ) = 0.21207E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1491.42853984
  -1/2 Hartree   DENC   =      -452.89249707
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.97515791
  PAW double counting   =      1518.44159901    -1542.71209417
  entropy T*S    EENTRO =        -0.01019672
  eigenvalues    EBANDS =        34.12280532
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =        -5.73878928 eV

  energy without entropy =       -5.72859256  energy(sigma->0) =       -5.73539037


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.01: real time    0.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    0.62

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.1612119E+02  (-0.1870927E+02)
 number of electron   24.0000001 magnetization 
 augmentation part    11.7110517 magnetization 

 Broyden mixing:
  rms(total) = 0.20485E+01    rms(broyden)= 0.20482E+01
  rms(prec ) = 0.63278E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2750
  0.2750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1491.42853984
  -1/2 Hartree   DENC   =      -480.73235224
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.37865324
  PAW double counting   =      1584.06371651    -1618.55997771
  entropy T*S    EENTRO =        -0.02705351
  eigenvalues    EBANDS =        54.68059639
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.85998087 eV

  energy without entropy =      -21.83292736  energy(sigma->0) =      -21.85096303


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.55: real time    0.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.08: real time    0.76

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.4309339E+00  (-0.5416851E+01)
 number of electron   24.0000000 magnetization 
 augmentation part    12.0934916 magnetization 

 Broyden mixing:
  rms(total) = 0.18742E+01    rms(broyden)= 0.18730E+01
  rms(prec ) = 0.55737E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2929
  0.1050  0.4808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1491.42853984
  -1/2 Hartree   DENC   =      -474.66091831
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.00486509
  PAW double counting   =      1575.35827335    -1608.05713886
  entropy T*S    EENTRO =         0.04448567
  eigenvalues    EBANDS =        47.54494964
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.42904697 eV

  energy without entropy =      -21.47353264  energy(sigma->0) =      -21.44387553


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.36: real time    0.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.96: real time    0.81

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.2862299E+01  (-0.8393856E+00)
 number of electron   24.0000002 magnetization 
 augmentation part    12.3315621 magnetization 

 Broyden mixing:
  rms(total) = 0.46563E+00    rms(broyden)= 0.46321E+00
  rms(prec ) = 0.10171E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4115
  0.5629  0.5629  0.1086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1491.42853984
  -1/2 Hartree   DENC   =      -462.97926621
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.47182280
  PAW double counting   =      1564.80862678    -1594.44495788
  entropy T*S    EENTRO =        -0.05667300
  eigenvalues    EBANDS =        36.29726349
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -18.56674758 eV

  energy without entropy =      -18.51007458  energy(sigma->0) =      -18.54785658


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




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


    POTLOK:  cpu time    0.34: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.27: real time    0.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.90: real time    0.69

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.2966923E+00  (-0.1683351E+00)
 number of electron   24.0000001 magnetization 
 augmentation part    12.6989680 magnetization 

 Broyden mixing:
  rms(total) = 0.24374E+00    rms(broyden)= 0.24348E+00
  rms(prec ) = 0.68495E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6575
  1.2706  0.1084  0.6255  0.6255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1491.42853984
  -1/2 Hartree   DENC   =      -455.32636111
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.07669770
  PAW double counting   =      1565.68644822    -1592.62284667
  entropy T*S    EENTRO =        -0.08191386
  eigenvalues    EBANDS =        26.66148399
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -18.27005528 eV

  energy without entropy =      -18.18814143  energy(sigma->0) =      -18.24275066


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.36: real time    0.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.06: real time    0.71

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.2070558E-01  (-0.5243840E-01)
 number of electron   24.0000002 magnetization 
 augmentation part    12.8865287 magnetization 

 Broyden mixing:
  rms(total) = 0.18041E+00    rms(broyden)= 0.18022E+00
  rms(prec ) = 0.47118E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8711
  2.0646  0.1086  0.8199  0.8199  0.5427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1491.42853984
  -1/2 Hartree   DENC   =      -452.62956237
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.90773568
  PAW double counting   =      1575.12932592    -1600.55344374
  entropy T*S    EENTRO =        -0.07564949
  eigenvalues    EBANDS =        22.63580785
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -18.24934970 eV

  energy without entropy =      -18.17370022  energy(sigma->0) =      -18.22413321


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.36: real time    0.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.05: real time    0.71

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.3978764E-01  (-0.5864354E-01)
 number of electron   24.0000002 magnetization 
 augmentation part    12.7856728 magnetization 

 Broyden mixing:
  rms(total) = 0.45488E+00    rms(broyden)= 0.45484E+00
  rms(prec ) = 0.14387E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8826
  2.2646  0.1086  0.8275  0.8275  0.7912  0.4760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1491.42853984
  -1/2 Hartree   DENC   =      -455.28895058
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.99792864
  PAW double counting   =      1595.33050641    -1620.36149238
  entropy T*S    EENTRO =        -0.06938603
  eigenvalues    EBANDS =        24.76582016
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -18.28913734 eV

  energy without entropy =      -18.21975131  energy(sigma->0) =      -18.26600866


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




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


    POTLOK:  cpu time    0.28: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.55: real time    0.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.26: real time    0.82

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.3232329E-01  (-0.7998549E-01)
 number of electron   24.0000002 magnetization 
 augmentation part    12.8369131 magnetization 

 Broyden mixing:
  rms(total) = 0.22429E+00    rms(broyden)= 0.22419E+00
  rms(prec ) = 0.70726E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8844
  2.3320  0.1086  1.0285  0.8054  0.8054  0.6888  0.4223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1491.42853984
  -1/2 Hartree   DENC   =      -454.95535761
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.96918359
  PAW double counting   =      1596.55857143    -1621.32920700
  entropy T*S    EENTRO =        -0.06779984
  eigenvalues    EBANDS =        24.23135894
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -18.25681405 eV

  energy without entropy =      -18.18901421  energy(sigma->0) =      -18.23421410


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.73: real time    0.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.43: real time    0.80

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1287372E-01  (-0.4124352E-02)
 number of electron   24.0000002 magnetization 
 augmentation part    12.8278765 magnetization 

 Broyden mixing:
  rms(total) = 0.85044E-02    rms(broyden)= 0.82441E-02
  rms(prec ) = 0.22167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9014
  2.4367  0.1086  0.8424  0.8424  0.9350  0.9350  0.6858  0.4252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1491.42853984
  -1/2 Hartree   DENC   =      -455.00823676
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.97085290
  PAW double counting   =      1597.68974345    -1622.36576240
  entropy T*S    EENTRO =        -0.07915481
  eigenvalues    EBANDS =        24.21218086
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -18.24394033 eV

  energy without entropy =      -18.16478552  energy(sigma->0) =      -18.21755539


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




----------------------------------------- Iteration    3(  10)  ---------------------------------------


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.92: real time    0.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    0.60

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.1027972E-03  (-0.6474359E-04)
 number of electron   24.0000002 magnetization 
 augmentation part    12.8291716 magnetization 

 Broyden mixing:
  rms(total) = 0.56977E-02    rms(broyden)= 0.56827E-02
  rms(prec ) = 0.18450E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9783
  2.5496  1.4939  0.1086  1.2403  0.8162  0.8162  0.6765  0.6765  0.4269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1491.42853984
  -1/2 Hartree   DENC   =      -455.01660196
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.96983452
  PAW double counting   =      1598.11889003    -1622.73953205
  entropy T*S    EENTRO =        -0.07936323
  eigenvalues    EBANDS =        24.16649872
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -18.24383753 eV

  energy without entropy =      -18.16447430  energy(sigma->0) =      -18.21738312


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




----------------------------------------- Iteration    3(  11)  ---------------------------------------


    POTLOK:  cpu time    0.41: real time    0.26
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.66: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    0.47

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8044097E-05  (-0.2968427E-04)
 number of electron   24.0000002 magnetization 
 augmentation part    12.8291716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1491.42853984
  -1/2 Hartree   DENC   =      -454.98226536
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.96823099
  PAW double counting   =      1597.90582168    -1622.49883594
  entropy T*S    EENTRO =        -0.07990947
  eigenvalues    EBANDS =        24.10667609
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -18.24384558 eV

  energy without entropy =      -18.16393610  energy(sigma->0) =      -18.21720908


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -45.5173       2 -47.0223       3 -47.0223
 
 
 
 E-fermi :   3.5139     XC(G=0): -11.3087     alpha+bet :-10.0907
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -2.0617      2.00000
      2      -1.6834      2.00000
      3      -1.2241      2.00000
      4      -1.0253      2.00000
      5       0.8504      2.00000
      6       1.1205      2.00000
      7       1.8300      2.00000
      8       1.9970      2.00000
      9       2.8990      2.00012
     10       3.0129      2.00226
     11       3.1655      2.03352
     12       3.4556      1.47129
     13       3.4958      1.15280
     14       3.8307     -0.04763
     15       4.4204      0.00000
     16       4.9650      0.00000

 k-point   2 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8342      2.00000
      2      -1.5514      2.00000
      3      -1.5017      2.00000
      4      -0.4621      2.00000
      5       0.7993      2.00000
      6       0.8068      2.00000
      7       1.9444      2.00000
      8       1.9651      2.00000
      9       2.4118      2.00000
     10       2.6030      2.00000
     11       3.0625      2.00639
     12       3.5336      0.83420
     13       3.5697      0.54773
     14       4.0664     -0.00066
     15       4.2464      0.00000
     16       4.2866      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
 -6.132   0.000   0.000   0.028   0.000  -0.491   0.000   0.000
  0.000  -6.208   0.018   0.000  -0.032   0.000  -0.469  -0.006
  0.000   0.018  -6.225   0.000  -0.085   0.000  -0.006  -0.463
  0.028   0.000   0.000  -6.132   0.000  -0.008   0.000   0.000
  0.000  -0.032  -0.085   0.000  -6.127   0.000   0.010   0.025
 -0.491   0.000   0.000  -0.008   0.000   0.882   0.000   0.000
  0.000  -0.469  -0.006   0.000   0.010   0.000   0.875   0.002
  0.000  -0.006  -0.463   0.000   0.025   0.000   0.002   0.873
 -0.008   0.000   0.000  -0.491   0.000   0.002   0.000   0.000
  0.000   0.010   0.025   0.000  -0.492   0.000  -0.003  -0.008
  0.000  -0.009   0.011   0.000  -0.019   0.000   0.002  -0.003
  0.000   0.001  -0.001   0.000   0.002   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
  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
  1.430   0.000   0.000  -0.064   0.000   0.112   0.000   0.000  -0.078   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.519   0.021   0.000  -0.037   0.000   0.010  -0.010   0.000   0.016  -0.110   0.022   0.000   0.000   0.000   0.000
  0.000   0.021   1.199   0.000  -0.157   0.000  -0.011   0.043   0.000  -0.001  -0.039   0.019   0.000   0.000   0.000   0.000
 -0.064   0.000   0.000   1.430   0.000  -0.078   0.000   0.000   0.112   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.037  -0.157   0.000   1.380   0.000   0.019  -0.001   0.000   0.044   0.067  -0.033   0.000   0.000   0.000   0.000
  0.112   0.000   0.000  -0.078   0.000   0.055   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.010  -0.011   0.000   0.019   0.000   0.047   0.002   0.000  -0.003  -0.092   0.008   0.000   0.000   0.000   0.000
  0.000  -0.010   0.043   0.000  -0.001   0.000   0.002   0.039   0.000  -0.003  -0.025   0.007   0.000   0.000   0.000   0.000
 -0.078   0.000   0.000   0.112   0.000   0.002   0.000   0.000   0.055   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.016  -0.001   0.000   0.044   0.000  -0.003  -0.003   0.000   0.043   0.044  -0.013   0.000   0.000   0.000   0.000
  0.000  -0.110  -0.039   0.000   0.067   0.000  -0.092  -0.025   0.000   0.044   1.041  -0.206   0.000   0.000   0.000   0.000
  0.000   0.022   0.019   0.000  -0.033   0.000   0.008   0.007   0.000  -0.013  -0.206   0.052   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   0.091  -0.022   0.000  -0.005
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.022   0.091   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   0.000   0.101   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  -0.005   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   0.001  -0.005   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  -0.006   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.243846 eV

  energy  without entropy=      -18.163936  energy(sigma->0) =      -18.217209
 
    CHARGE:  cpu time    0.19: real time    0.07
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.17: real time    0.17
    STRESS:  cpu time    0.61: real time    0.30
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   134.15010   134.15010   134.15010
  Ewald    -651.87075  -419.77934  -419.77934     0.00000  -228.69481     0.00000
  Hartree    92.22795   181.52739   181.52739     0.00000   -74.08646     0.00000
  E(xc)    -117.32050  -118.04719  -118.04719     0.00000     1.00227     0.00000
  Local     282.59366    -4.36222    -4.36222     0.00000   266.93594     0.00000
  n-local   -95.07686   -96.53300   -96.53300    -0.46661     0.75341     3.62719
  augment   117.68601   105.92685   105.92684    -0.00002    11.69707    -0.00001
  Kinetic   230.02542   218.29532   218.29531     1.50098    12.11738    -2.19276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.58497     1.17790     1.17790     0.00000   -10.27520     0.00000
  in kB    -263.74140    40.95762    40.95762     0.00000  -357.28489     0.00000
  external pressure =      -60.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051000  0.000000000  0.000000000     0.278936060  0.000000000  0.000000000
     0.000000000  3.585051000  0.000000000     0.000000000  0.278936060  0.000000000
     0.000000000  0.000000000  3.585051000     0.000000000  0.000000000  0.278936060

  length of vectors
     3.585051000  3.585051000  3.585051000     0.278936060  0.278936060  0.278936060


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.213E-13 0.151E-12 0.232E-13   -.528E-14 0.355E-14 -.178E-14   0.000E+00 0.414E-24 0.414E-24   -.304E-13 -.544E-13 -.206E-13
   0.290E-12 -.125E+03 0.125E+03   0.487E-14 0.157E+03 -.157E+03   -.173E-17 -.230E+02 0.230E+02   -.684E-13 0.163E+00 -.163E+00
   0.237E-12 0.125E+03 -.125E+03   0.114E-14 -.157E+03 0.157E+03   0.173E-17 0.230E+02 -.230E+02   -.280E-14 -.163E+00 0.163E+00
 -----------------------------------------------------------------------------------------------
   0.549E-12 -.311E-11 -.443E-11   0.733E-15 0.000E+00 0.000E+00   0.000E+00 0.000E+00 0.000E+00   -.102E-12 -.137E-12 0.110E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.89626      0.89626         0.000000      0.000000      0.000000
      1.79253     -0.35715      2.14967         0.000000      9.206227     -9.206227
      1.79253      2.14967     -0.35715         0.000000     -9.206227      9.206227
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force =-0.4641991E+01[-0.106E+02, 0.133E+01]  d Energy =-0.2603552E+01-0.204E+01
 d Force =-0.6295993E+02[-0.181E+03, 0.551E+02]  d Ewald  =-0.4238204E+02-0.206E+02


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


    POTLOK:  cpu time    0.45: real time    0.29


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):    18.243846   18.243846

 NEB: Tangent
 ----------------------------------------------
      0.00000     -0.70711     -0.70711
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000000   18.412454    0.000000
 NEB: distance to prev, next image, angle between     1.454918    1.454918  121.193948
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS    13.019571   10.630435
  FORCE total and by dimension   18.412454    9.206227
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.164E+02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5767
 eigenvalue spectrum of G is  0.5767


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


    WAVPRE:  cpu time    0.08: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.03: real time    0.01
     LOOP+:  cpu time   22.68: real time    8.96
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.00: real time    0.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    0.62

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.5646228E+01  (-0.1551334E+03)
 number of electron   24.0000003 magnetization 
 augmentation part    13.0767499 magnetization 

 Broyden mixing:
  rms(total) = 0.12839E+01    rms(broyden)= 0.12817E+01
  rms(prec ) = 0.37690E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1539.02341504
  -1/2 Hartree   DENC   =      -429.73691659
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.84434857
  PAW double counting   =      1597.82864135    -1622.41492519
  entropy T*S    EENTRO =        -0.02214348
  eigenvalues    EBANDS =        52.16182481
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -12.59760928 eV

  energy without entropy =      -12.57546580  energy(sigma->0) =      -12.59022812


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.55: real time    0.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.08: real time    0.76

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.4761219E+02  (-0.3174588E+02)
 number of electron   23.9999998 magnetization 
 augmentation part    13.4414857 magnetization 

 Broyden mixing:
  rms(total) = 0.53731E+01    rms(broyden)= 0.53727E+01
  rms(prec ) = 0.16714E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1864
  0.1864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1539.02341504
  -1/2 Hartree   DENC   =      -436.41487906
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.18309479
  PAW double counting   =      1573.29273879    -1601.77573980
  entropy T*S    EENTRO =         0.02541464
  eigenvalues    EBANDS =        14.73800662
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -60.20980278 eV

  energy without entropy =      -60.23521742  energy(sigma->0) =      -60.21827433


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.55: real time    0.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.08: real time    0.76

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.3710437E+02  (-0.8386460E+01)
 number of electron   24.0000002 magnetization 
 augmentation part    11.8744526 magnetization 

 Broyden mixing:
  rms(total) = 0.19719E+01    rms(broyden)= 0.19717E+01
  rms(prec ) = 0.59903E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2319
  0.2319  0.2319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1539.02341504
  -1/2 Hartree   DENC   =      -437.07835421
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.22625454
  PAW double counting   =      1571.88175981    -1601.06917442
  entropy T*S    EENTRO =         0.02189080
  eigenvalues    EBANDS =        53.17062546
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -23.10543676 eV

  energy without entropy =      -23.12732756  energy(sigma->0) =      -23.11273369


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.46: real time    0.37
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.05: real time    0.74

 eigenvalue-minimisations  :   104
 total energy-change (2. order) : 0.1310984E+01  (-0.5623605E+00)
 number of electron   24.0000002 magnetization 
 augmentation part    11.9423905 magnetization 

 Broyden mixing:
  rms(total) = 0.92175E+00    rms(broyden)= 0.92120E+00
  rms(prec ) = 0.26153E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2847
  0.2799  0.2870  0.2870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1539.02341504
  -1/2 Hartree   DENC   =      -431.01109319
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.91105154
  PAW double counting   =      1560.23309805    -1587.71878624
  entropy T*S    EENTRO =        -0.00343878
  eigenvalues    EBANDS =        47.05315439
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.79445298 eV

  energy without entropy =      -21.79101420  energy(sigma->0) =      -21.79330672


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




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


    POTLOK:  cpu time    0.35: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.35: real time    0.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.99: real time    0.71

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1834503E+00  (-0.1075865E+00)
 number of electron   24.0000002 magnetization 
 augmentation part    12.0960054 magnetization 

 Broyden mixing:
  rms(total) = 0.14527E+01    rms(broyden)= 0.14527E+01
  rms(prec ) = 0.43984E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5987
  0.9383  0.9383  0.2591  0.2591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1539.02341504
  -1/2 Hartree   DENC   =      -428.50134982
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.78143872
  PAW double counting   =      1553.41786810    -1580.34344800
  entropy T*S    EENTRO =        -0.02138491
  eigenvalues    EBANDS =        43.94741136
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.97790331 eV

  energy without entropy =      -21.95651840  energy(sigma->0) =      -21.97077501


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.36: real time    0.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.05: real time    0.71

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.9569774E+00  (-0.8177437E+00)
 number of electron   24.0000003 magnetization 
 augmentation part    12.5952878 magnetization 

 Broyden mixing:
  rms(total) = 0.24589E+00    rms(broyden)= 0.24366E+00
  rms(prec ) = 0.63566E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5461
  0.8655  0.8655  0.2595  0.2595  0.4803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1539.02341504
  -1/2 Hartree   DENC   =      -418.53084660
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.25357860
  PAW double counting   =      1528.78649948    -1552.81167495
  entropy T*S    EENTRO =         0.02804179
  eigenvalues    EBANDS =        32.51191453
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.02092591 eV

  energy without entropy =      -21.04896770  energy(sigma->0) =      -21.03027317


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.00: real time    0.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    0.62

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.2086546E-01  (-0.1442243E-01)
 number of electron   24.0000003 magnetization 
 augmentation part    12.5855717 magnetization 

 Broyden mixing:
  rms(total) = 0.18370E+00    rms(broyden)= 0.18364E+00
  rms(prec ) = 0.49117E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  1.1329  0.7903  0.7903  0.2575  0.2575  0.6774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1539.02341504
  -1/2 Hartree   DENC   =      -419.29975852
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.28378263
  PAW double counting   =      1528.14928687    -1552.30769131
  entropy T*S    EENTRO =         0.01201085
  eigenvalues    EBANDS =        33.42074777
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.00006046 eV

  energy without entropy =      -21.01207131  energy(sigma->0) =      -21.00406407


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.36: real time    0.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.06: real time    0.71

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.4808748E-02  (-0.8608510E-02)
 number of electron   24.0000003 magnetization 
 augmentation part    12.5069679 magnetization 

 Broyden mixing:
  rms(total) = 0.20165E+00    rms(broyden)= 0.20163E+00
  rms(prec ) = 0.57720E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8769
  2.4761  0.8601  0.8601  0.2577  0.2577  0.8079  0.6190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1539.02341504
  -1/2 Hartree   DENC   =      -421.16877746
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.35619481
  PAW double counting   =      1525.36677579    -1549.79532436
  entropy T*S    EENTRO =         0.00999964
  eigenvalues    EBANDS =        35.49431863
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.99525171 eV

  energy without entropy =      -21.00525135  energy(sigma->0) =      -20.99858492


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.27: real time    0.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.97: real time    0.69

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.1504044E-01  (-0.1217062E-01)
 number of electron   24.0000002 magnetization 
 augmentation part    12.5470380 magnetization 

 Broyden mixing:
  rms(total) = 0.64014E-01    rms(broyden)= 0.63113E-01
  rms(prec ) = 0.13798E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.4341  0.8649  0.8649  0.7490  0.6716  0.2576  0.2576  0.2874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1539.02341504
  -1/2 Hartree   DENC   =      -420.75942975
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.32223388
  PAW double counting   =      1516.77097830    -1540.98020198
  entropy T*S    EENTRO =        -0.00641688
  eigenvalues    EBANDS =        34.93106391
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.98021127 eV

  energy without entropy =      -20.97379438  energy(sigma->0) =      -20.97807231


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




----------------------------------------- Iteration    4(  10)  ---------------------------------------


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.18: real time    0.30
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    0.67

 eigenvalue-minimisations  :    80
 total energy-change (2. order) : 0.4994418E-03  (-0.2319377E-02)
 number of electron   24.0000002 magnetization 
 augmentation part    12.5664838 magnetization 

 Broyden mixing:
  rms(total) = 0.70595E-01    rms(broyden)= 0.70484E-01
  rms(prec ) = 0.20147E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8895
  1.8166  1.8166  0.8765  0.8765  0.8412  0.8412  0.2577  0.2577  0.4219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1539.02341504
  -1/2 Hartree   DENC   =      -420.36356577
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.30365464
  PAW double counting   =      1516.07933335    -1540.16966005
  entropy T*S    EENTRO =         0.00028095
  eigenvalues    EBANDS =        34.42868381
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.97971183 eV

  energy without entropy =      -20.97999278  energy(sigma->0) =      -20.97980548


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




----------------------------------------- Iteration    4(  11)  ---------------------------------------


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.36: real time    0.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.06: real time    0.71

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1673555E-02  (-0.5931957E-03)
 number of electron   24.0000002 magnetization 
 augmentation part    12.5580157 magnetization 

 Broyden mixing:
  rms(total) = 0.31798E-01    rms(broyden)= 0.31768E-01
  rms(prec ) = 0.69355E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9633
  2.6054  1.3872  1.3872  0.8739  0.8739  0.2577  0.2577  0.8761  0.7202  0.3938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1539.02341504
  -1/2 Hartree   DENC   =      -420.59416622
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.31786385
  PAW double counting   =      1516.17192503    -1540.34853575
  entropy T*S    EENTRO =        -0.00148623
  eigenvalues    EBANDS =        34.73479981
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.97803827 eV

  energy without entropy =      -20.97655204  energy(sigma->0) =      -20.97754286


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




----------------------------------------- Iteration    4(  12)  ---------------------------------------


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.18: real time    0.30
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    0.67

 eigenvalue-minimisations  :    80
 total energy-change (2. order) : 0.8486271E-03  (-0.1261204E-03)
 number of electron   24.0000002 magnetization 
 augmentation part    12.5620162 magnetization 

 Broyden mixing:
  rms(total) = 0.21268E-01    rms(broyden)= 0.21259E-01
  rms(prec ) = 0.43355E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9665
  2.5398  1.5097  1.5097  0.8623  0.8623  0.2577  0.2577  0.9754  0.7237  0.7237
  0.4094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1539.02341504
  -1/2 Hartree   DENC   =      -420.48307468
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.31426732
  PAW double counting   =      1515.10547379    -1539.24819983
  entropy T*S    EENTRO =         0.00029942
  eigenvalues    EBANDS =        34.59248309
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.97718964 eV

  energy without entropy =      -20.97748907  energy(sigma->0) =      -20.97728945


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




----------------------------------------- Iteration    4(  13)  ---------------------------------------


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.01: real time    0.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    0.62

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.3126060E-03  (-0.7735280E-04)
 number of electron   24.0000002 magnetization 
 augmentation part    12.5659353 magnetization 

 Broyden mixing:
  rms(total) = 0.20245E-01    rms(broyden)= 0.20241E-01
  rms(prec ) = 0.41015E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9252
  2.5441  1.5028  1.5028  0.8534  0.8534  0.9382  0.2577  0.2577  0.6849  0.6849
  0.6309  0.3920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1539.02341504
  -1/2 Hartree   DENC   =      -420.37650842
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.31016695
  PAW double counting   =      1514.86254278    -1538.97768892
  entropy T*S    EENTRO =         0.00043483
  eigenvalues    EBANDS =        34.46261450
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.97687704 eV

  energy without entropy =      -20.97731187  energy(sigma->0) =      -20.97702198


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




----------------------------------------- Iteration    4(  14)  ---------------------------------------


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.66: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    0.46

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7294103E-04  (-0.1685351E-04)
 number of electron   24.0000002 magnetization 
 augmentation part    12.5659353 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1539.02341504
  -1/2 Hartree   DENC   =      -420.34844326
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.30905688
  PAW double counting   =      1514.80345956    -1538.91164337
  entropy T*S    EENTRO =         0.00082603
  eigenvalues    EBANDS =        34.42837881
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -20.97680410 eV

  energy without entropy =      -20.97763013  energy(sigma->0) =      -20.97707944


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -46.2349       2 -46.0546       3 -46.0546
 
 
 
 E-fermi :   3.2814     XC(G=0): -11.3626     alpha+bet :-10.0907
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4301      2.00000
      2       0.1739      2.00000
      3       0.6106      2.00000
      4       0.9500      2.00000
      5       1.0834      2.00000
      6       1.3220      2.00000
      7       1.4816      2.00000
      8       1.7830      2.00000
      9       2.4355      2.00000
     10       2.9135      2.02595
     11       2.9783      2.05392
     12       3.2096      1.56613
     13       3.4358      0.03492
     14       3.5928     -0.05007
     15       3.6664     -0.02022
     16       4.3481      0.00000

 k-point   2 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.3371      2.00000
      2       0.5974      2.00000
      3       0.6687      2.00000
      4       0.8623      2.00000
      5       1.0376      2.00000
      6       1.1680      2.00000
      7       1.6304      2.00000
      8       2.0571      2.00000
      9       2.1087      2.00000
     10       2.2815      2.00000
     11       2.7046      2.00035
     12       3.1277      1.96307
     13       3.3532      0.43357
     14       3.7362     -0.00597
     15       3.7963     -0.00165
     16       4.1207      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
 -6.639   0.000   0.000  -0.020   0.000  -0.339   0.000   0.000
  0.000  -6.603  -0.003   0.000   0.004   0.000  -0.350   0.000
  0.000  -0.003  -6.622   0.000  -0.006   0.000   0.000  -0.344
 -0.020   0.000   0.000  -6.639   0.000   0.007   0.000   0.000
  0.000   0.004  -0.006   0.000  -6.615   0.000  -0.001   0.002
 -0.339   0.000   0.000   0.007   0.000   0.837   0.000   0.000
  0.000  -0.350   0.000   0.000  -0.001   0.000   0.840   0.000
  0.000   0.000  -0.344   0.000   0.002   0.000   0.000   0.838
  0.007   0.000   0.000  -0.339   0.000  -0.003   0.000   0.000
  0.000  -0.001   0.002   0.000  -0.346   0.000   0.000  -0.001
  0.000   0.005   0.000   0.000   0.001   0.000  -0.002   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   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   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.382   0.000   0.000  -0.166   0.000   0.189   0.000   0.000  -0.085   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.435   0.034   0.000  -0.058   0.000   0.023  -0.008   0.000   0.014  -0.179   0.036   0.000   0.000   0.000   0.000
  0.000   0.034   1.340   0.000  -0.084   0.000  -0.008   0.053   0.000  -0.036  -0.079   0.020   0.000   0.000   0.000   0.000
 -0.166   0.000   0.000   1.382   0.000  -0.085   0.000   0.000   0.189   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.058  -0.084   0.000   1.437   0.000   0.014  -0.036   0.000   0.094   0.137  -0.034   0.000   0.000   0.000   0.000
  0.189   0.000   0.000  -0.085   0.000   0.076   0.000   0.000  -0.007   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.023  -0.008   0.000   0.014   0.000   0.052  -0.005   0.000   0.009  -0.123   0.008   0.000   0.000   0.000   0.000
  0.000  -0.008   0.053   0.000  -0.036   0.000  -0.005   0.069   0.000  -0.031  -0.077   0.014   0.000   0.000   0.000   0.000
 -0.085   0.000   0.000   0.189   0.000  -0.007   0.000   0.000   0.076   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.014  -0.036   0.000   0.094   0.000   0.009  -0.031   0.000   0.104   0.133  -0.025   0.000   0.000   0.000   0.000
  0.000  -0.179  -0.079   0.000   0.137   0.000  -0.123  -0.077   0.000   0.133   1.304  -0.204   0.000   0.000   0.000   0.000
  0.000   0.036   0.020   0.000  -0.034   0.000   0.008   0.014   0.000  -0.025  -0.204   0.042   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   0.129  -0.041   0.000  -0.006
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.041   0.129   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   0.223   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  -0.006   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  -0.006   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  -0.009   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.976804 eV

  energy  without entropy=      -20.977630  energy(sigma->0) =      -20.977079
 
    CHARGE:  cpu time    0.19: real time    0.07
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.17: real time    0.17
    STRESS:  cpu time    0.61: real time    0.30
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   134.15010   134.15010   134.15010
  Ewald    -496.96312  -521.03052  -521.03052     0.00000  -101.57074     0.00000
  Hartree   141.48367   139.15933   139.15933     0.00000   -46.37148     0.00000
  E(xc)    -116.04432  -115.67031  -115.67031     0.00000     0.33181     0.00000
  Local      88.66512   114.35443   114.35443     0.00000   145.58992     0.00000
  n-local   -89.66948   -90.06106   -90.06106    -1.56868    -0.93967     3.51190
  augment   113.66160   112.88975   112.88978    -0.00003    -0.11746    -0.00005
  Kinetic   218.67909   217.49634   217.49634    -0.48120     1.69421    -4.07695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.03733    -8.71193    -8.71193     0.00000    -1.38341     0.00000
  in kB    -209.92766  -302.92754  -302.92754     0.00000   -48.10335     0.00000
  external pressure =     -271.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051000  0.000000000  0.000000000     0.278936060  0.000000000  0.000000000
     0.000000000  3.585051000  0.000000000     0.000000000  0.278936060  0.000000000
     0.000000000  0.000000000  3.585051000     0.000000000  0.000000000  0.278936060

  length of vectors
     3.585051000  3.585051000  3.585051000     0.278936060  0.278936060  0.278936060


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.487E-14 0.155E-12 0.167E-13   0.211E-14 0.355E-14 0.124E-13   0.000E+00 0.000E+00 0.207E-24   -.203E-13 -.619E-13 -.192E-13
   0.217E-12 0.340E+02 -.340E+02   -.157E-13 -.333E+02 0.333E+02   0.000E+00 -.152E+01 0.152E+01   -.297E-13 0.693E-01 -.693E-01
   0.232E-12 -.340E+02 0.340E+02   0.143E-13 0.333E+02 -.333E+02   0.000E+00 0.152E+01 -.152E+01   -.894E-13 -.693E-01 0.693E-01
 -----------------------------------------------------------------------------------------------
   0.453E-12 -.148E-11 -.398E-11   0.733E-15 0.000E+00 0.000E+00   0.000E+00 0.000E+00 -.222E-15   -.139E-12 -.144E-12 0.340E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.89626      0.89626         0.000000      0.000000      0.000000
      1.79253     -0.10102      1.89354         0.000000     -0.810284      0.810284
      1.79253      1.89354     -0.10102         0.000000      0.810284     -0.810284
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.4300902E+01[-0.830E+00, 0.943E+01]  d Energy = 0.2732959E+01 0.157E+01
 d Force = 0.6335648E+02[-0.341E+02, 0.161E+03]  d Ewald  = 0.4759488E+02 0.158E+02


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


    POTLOK:  cpu time    0.45: real time    0.29


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):    20.976804   20.976804

 NEB: Tangent
 ----------------------------------------------
      0.00000     -0.70711     -0.70711
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000000    1.620568    0.000000
 NEB: distance to prev, next image, angle between     1.283507    1.283507  161.887245
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     1.145915    0.935636
  FORCE total and by dimension    1.620568    0.810284
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.127E+00   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5300
 eigenvalue spectrum of G is  0.5300


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


    WAVPRE:  cpu time    0.08: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.01
     LOOP+:  cpu time   28.27: real time   10.72
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.00: real time    0.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    0.62

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.4886122E-01  (-0.6853556E+00)
 number of electron   24.0000002 magnetization 
 augmentation part    12.5538466 magnetization 

 Broyden mixing:
  rms(total) = 0.92627E-01    rms(broyden)= 0.92243E-01
  rms(prec ) = 0.27388E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1541.37742733
  -1/2 Hartree   DENC   =      -418.12232325
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.29420994
  PAW double counting   =      1514.72849440    -1538.82699369
  entropy T*S    EENTRO =         0.00379203
  eigenvalues    EBANDS =        34.50953335
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.02573826 eV

  energy without entropy =      -21.02953028  energy(sigma->0) =      -21.02700227


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.45: real time    0.37
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.98: real time    0.73

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.3846227E+00  (-0.2400315E+00)
 number of electron   24.0000002 magnetization 
 augmentation part    12.6312915 magnetization 

 Broyden mixing:
  rms(total) = 0.98461E+00    rms(broyden)= 0.98418E+00
  rms(prec ) = 0.29991E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0789
  0.0789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1541.37742733
  -1/2 Hartree   DENC   =      -417.63953568
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.26671439
  PAW double counting   =      1513.67180087    -1537.55503937
  entropy T*S    EENTRO =         0.03902434
  eigenvalues    EBANDS =        33.41912552
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.41036098 eV

  energy without entropy =      -21.44938532  energy(sigma->0) =      -21.42336909


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.64: real time    0.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.17: real time    0.78

 eigenvalue-minimisations  :   120
 total energy-change (2. order) : 0.3681543E+00  (-0.1611864E+00)
 number of electron   24.0000002 magnetization 
 augmentation part    12.6080658 magnetization 

 Broyden mixing:
  rms(total) = 0.70391E-01    rms(broyden)= 0.64909E-01
  rms(prec ) = 0.17186E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2640
  0.0774  0.4507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1541.37742733
  -1/2 Hartree   DENC   =      -417.71145935
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.27357998
  PAW double counting   =      1513.83470434    -1537.78542632
  entropy T*S    EENTRO =         0.00166975
  eigenvalues    EBANDS =        33.95717593
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.04220671 eV

  energy without entropy =      -21.04387646  energy(sigma->0) =      -21.04276329


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.36: real time    0.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.95: real time    0.72

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1197742E-01  (-0.6563413E-02)
 number of electron   24.0000002 magnetization 
 augmentation part    12.5764966 magnetization 

 Broyden mixing:
  rms(total) = 0.54563E-01    rms(broyden)= 0.54284E-01
  rms(prec ) = 0.14621E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4598
  0.8990  0.4039  0.0766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1541.37742733
  -1/2 Hartree   DENC   =      -418.13422277
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.29255233
  PAW double counting   =      1514.31474189    -1538.31802037
  entropy T*S    EENTRO =         0.00985655
  eigenvalues    EBANDS =        34.41731413
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.03022928 eV

  energy without entropy =      -21.04008583  energy(sigma->0) =      -21.03351480


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




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


    POTLOK:  cpu time    0.35: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.27: real time    0.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.90: real time    0.69

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.2210884E-02  (-0.7618418E-03)
 number of electron   24.0000002 magnetization 
 augmentation part    12.5772814 magnetization 

 Broyden mixing:
  rms(total) = 0.13106E-01    rms(broyden)= 0.12679E-01
  rms(prec ) = 0.24709E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8459
  2.2522  0.0766  0.5275  0.5275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1541.37742733
  -1/2 Hartree   DENC   =      -418.12553946
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.29220000
  PAW double counting   =      1513.99909574    -1538.00128169
  entropy T*S    EENTRO =         0.00460373
  eigenvalues    EBANDS =        34.41535433
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.02801840 eV

  energy without entropy =      -21.03262213  energy(sigma->0) =      -21.02955298


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.00: real time    0.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    0.62

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.2778474E-03  (-0.1324326E-03)
 number of electron   24.0000002 magnetization 
 augmentation part    12.5779231 magnetization 

 Broyden mixing:
  rms(total) = 0.15421E-01    rms(broyden)= 0.15379E-01
  rms(prec ) = 0.42522E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9016
  2.4536  0.0766  0.4427  0.8630  0.6722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1541.37742733
  -1/2 Hartree   DENC   =      -418.09157473
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.29026770
  PAW double counting   =      1513.51152422    -1537.49187457
  entropy T*S    EENTRO =         0.00689995
  eigenvalues    EBANDS =        34.35946792
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.02774055 eV

  energy without entropy =      -21.03464050  energy(sigma->0) =      -21.03004053


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.67: real time    0.18
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    0.53

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8077259E-04  (-0.2633596E-04)
 number of electron   24.0000002 magnetization 
 augmentation part    12.5779231 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1541.37742733
  -1/2 Hartree   DENC   =      -418.09435979
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.29041979
  PAW double counting   =      1513.41190303    -1537.38870126
  entropy T*S    EENTRO =         0.00580157
  eigenvalues    EBANDS =        34.35972794
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.02765978 eV

  energy without entropy =      -21.03346135  energy(sigma->0) =      -21.02959364


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -46.2280       2 -46.0681       3 -46.0681
 
 
 
 E-fermi :   3.2635     XC(G=0): -11.3686     alpha+bet :-10.0907
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4296      2.00000
      2       0.1445      2.00000
      3       0.6170      2.00000
      4       1.0248      2.00000
      5       1.0417      2.00000
      6       1.3360      2.00000
      7       1.4818      2.00000
      8       1.7709      2.00000
      9       2.4227      2.00000
     10       2.8641      2.01616
     11       3.0023      2.06911
     12       3.1861      1.60393
     13       3.4511     -0.03496
     14       3.5531     -0.05978
     15       3.7465     -0.00335
     16       4.3449      0.00000

 k-point   2 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.3299      2.00000
      2       0.6186      2.00000
      3       0.6824      2.00000
      4       0.8875      2.00000
      5       1.1065      2.00000
      6       1.1980      2.00000
      7       1.5422      2.00000
      8       2.0094      2.00000
      9       2.0645      2.00000
     10       2.2729      2.00000
     11       2.7294      2.00104
     12       3.1089      1.96551
     13       3.3331      0.44840
     14       3.7255     -0.00519
     15       3.8050     -0.00087
     16       4.1089      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
 -6.634   0.000   0.000  -0.026   0.000  -0.341   0.000   0.000
  0.000  -6.611  -0.008   0.000   0.014   0.000  -0.347   0.002
  0.000  -0.008  -6.621   0.000  -0.012   0.000   0.002  -0.344
 -0.026   0.000   0.000  -6.634   0.000   0.008   0.000   0.000
  0.000   0.014  -0.012   0.000  -6.606   0.000  -0.003   0.004
 -0.341   0.000   0.000   0.008   0.000   0.837   0.000   0.000
  0.000  -0.347   0.002   0.000  -0.003   0.000   0.839   0.000
  0.000   0.002  -0.344   0.000   0.004   0.000   0.000   0.838
  0.008   0.000   0.000  -0.341   0.000  -0.003   0.000   0.000
  0.000  -0.003   0.004   0.000  -0.348   0.000   0.001  -0.001
  0.000   0.007   0.001   0.000  -0.001   0.000  -0.002  -0.001
  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   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   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
  1.380   0.000   0.000  -0.165   0.000   0.176   0.000   0.000  -0.084   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.423   0.025   0.000  -0.044   0.000   0.021  -0.006   0.000   0.010  -0.186   0.039   0.000   0.000   0.000   0.000
  0.000   0.025   1.349   0.000  -0.086   0.000  -0.006   0.040   0.000  -0.032  -0.078   0.019   0.000   0.000   0.000   0.000
 -0.165   0.000   0.000   1.380   0.000  -0.084   0.000   0.000   0.176   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.044  -0.086   0.000   1.448   0.000   0.011  -0.032   0.000   0.077   0.135  -0.034   0.000   0.000   0.000   0.000
  0.176   0.000   0.000  -0.084   0.000   0.071   0.000   0.000  -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.021  -0.006   0.000   0.011   0.000   0.049  -0.006   0.000   0.010  -0.114   0.007   0.000   0.000   0.000   0.000
  0.000  -0.006   0.040   0.000  -0.032   0.000  -0.006   0.066   0.000  -0.026  -0.069   0.014   0.000   0.000   0.000   0.000
 -0.084   0.000   0.000   0.176   0.000  -0.006   0.000   0.000   0.071   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.010  -0.032   0.000   0.077   0.000   0.010  -0.026   0.000   0.097   0.119  -0.023   0.000   0.000   0.000   0.000
  0.000  -0.186  -0.078   0.000   0.135   0.000  -0.114  -0.069   0.000   0.119   1.271  -0.202   0.000   0.000   0.000   0.000
  0.000   0.039   0.019   0.000  -0.034   0.000   0.007   0.014   0.000  -0.023  -0.202   0.042   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   0.126  -0.040   0.000  -0.006
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.040   0.126   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   0.000   0.215   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  -0.006   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   0.001  -0.006   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  -0.009   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -21.027660 eV

  energy  without entropy=      -21.033461  energy(sigma->0) =      -21.029594
 
    CHARGE:  cpu time    0.19: real time    0.07
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.17: real time    0.17
    STRESS:  cpu time    0.61: real time    0.30
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   134.15010   134.15010   134.15010
  Ewald    -513.05410  -514.16205  -514.16205     0.00000  -106.43714     0.00000
  Hartree   134.26453   141.90499   141.90499     0.00000   -48.44953     0.00000
  E(xc)    -115.97075  -115.64576  -115.64576     0.00000     0.38587     0.00000
  Local     111.22926   105.60258   105.60258     0.00000   152.53192     0.00000
  n-local   -89.81154   -90.13507   -90.13506    -1.54898    -1.06019     3.61323
  augment   114.02364   112.81417   112.81415    -0.00002    -0.12578    -0.00002
  Kinetic   219.16619   217.18907   217.18907    -0.56007     1.60312    -4.30392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.00267    -8.28197    -8.28197     0.00000    -1.55174     0.00000
  in kB    -208.72223  -287.97731  -287.97731     0.00000   -53.95655     0.00000
  external pressure =     -261.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051000  0.000000000  0.000000000     0.278936060  0.000000000  0.000000000
     0.000000000  3.585051000  0.000000000     0.000000000  0.278936060  0.000000000
     0.000000000  0.000000000  3.585051000     0.000000000  0.000000000  0.278936060

  length of vectors
     3.585051000  3.585051000  3.585051000     0.278936060  0.278936060  0.278936060


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E-13 0.140E-12 0.265E-13   0.630E-14 0.355E-14 -.178E-14   0.000E+00 0.207E-24 0.000E+00   -.141E-13 -.527E-13 -.574E-14
   0.248E-12 0.247E+02 -.247E+02   -.541E-14 -.234E+02 0.234E+02   0.173E-17 -.175E+01 0.175E+01   -.977E-13 -.237E-03 0.238E-03
   0.209E-12 -.247E+02 0.247E+02   -.152E-15 0.234E+02 -.234E+02   -.173E-17 0.175E+01 -.175E+01   -.545E-14 0.237E-03 -.238E-03
 -----------------------------------------------------------------------------------------------
   0.468E-12 -.346E-11 -.138E-11   0.733E-15 0.355E-14 -.355E-14   0.000E+00 -.444E-15 -.444E-15   -.117E-12 -.733E-13 -.482E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.89626      0.89626         0.000000      0.000000      0.000000
      1.79253     -0.12174      1.91426         0.000000     -0.415902      0.415902
      1.79253      1.91426     -0.12174         0.000000      0.415902     -0.415902
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.5081213E-01[ 0.345E-01, 0.672E-01]  d Energy = 0.5085568E-01-0.436E-04
 d Force = 0.2350506E+01[ 0.194E+01, 0.276E+01]  d Ewald  = 0.2354012E+01-0.351E-02


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


    POTLOK:  cpu time    0.45: real time    0.29


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):    21.027660   21.027660

 NEB: Tangent
 ----------------------------------------------
      0.00000     -0.70711     -0.70711
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.831804    0.000000
 NEB: distance to prev, next image, angle between     1.290679    1.290679  158.253367
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     0.588174    0.480242
  FORCE total and by dimension    0.831804    0.415902
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.334E-01   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0890
 eigenvalue spectrum of G is  1.0890


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


    WAVPRE:  cpu time    0.07: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.03: real time    0.01
     LOOP+:  cpu time   14.48: real time    5.96
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.00: real time    0.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    0.62

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.1254496E-01  (-0.7621170E+00)
 number of electron   24.0000012 magnetization 
 augmentation part    12.5677478 magnetization 

 Broyden mixing:
  rms(total) = 0.85948E-01    rms(broyden)= 0.85567E-01
  rms(prec ) = 0.25654E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.94521336
  -1/2 Hartree   DENC   =      -416.50434655
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.28250219
  PAW double counting   =      1513.41891334    -1537.39448037
  entropy T*S    EENTRO =         0.00239114
  eigenvalues    EBANDS =        34.33497183
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.04028551 eV

  energy without entropy =      -21.04267665  energy(sigma->0) =      -21.04108256


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.45: real time    0.37
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.98: real time    0.73

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.3540724E+00  (-0.2207300E+00)
 number of electron   24.0000011 magnetization 
 augmentation part    12.6386161 magnetization 

 Broyden mixing:
  rms(total) = 0.95669E+00    rms(broyden)= 0.95628E+00
  rms(prec ) = 0.29187E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0744
  0.0744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.94521336
  -1/2 Hartree   DENC   =      -416.27082835
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.26666595
  PAW double counting   =      1513.22048941    -1537.04927502
  entropy T*S    EENTRO =         0.02975045
  eigenvalues    EBANDS =        33.58907677
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.39435787 eV

  energy without entropy =      -21.42410832  energy(sigma->0) =      -21.40427468


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.73: real time    0.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.26: real time    0.86

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.3378863E+00  (-0.1367169E+00)
 number of electron   24.0000013 magnetization 
 augmentation part    12.6079479 magnetization 

 Broyden mixing:
  rms(total) = 0.67164E-01    rms(broyden)= 0.61752E-01
  rms(prec ) = 0.16683E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2982
  0.0747  0.5217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.94521336
  -1/2 Hartree   DENC   =      -416.32568912
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.27334112
  PAW double counting   =      1513.38715615    -1537.27842260
  entropy T*S    EENTRO =        -0.00040802
  eigenvalues    EBANDS =        34.06778802
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.05647152 eV

  energy without entropy =      -21.05606351  energy(sigma->0) =      -21.05633552


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.36: real time    0.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.95: real time    0.71

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1013034E-01  (-0.5904792E-02)
 number of electron   24.0000012 magnetization 
 augmentation part    12.5821175 magnetization 

 Broyden mixing:
  rms(total) = 0.62774E-01    rms(broyden)= 0.62450E-01
  rms(prec ) = 0.16804E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4880
  1.0288  0.3617  0.0737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.94521336
  -1/2 Hartree   DENC   =      -416.69901103
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.29022161
  PAW double counting   =      1513.89825290    -1537.83622732
  entropy T*S    EENTRO =         0.01063354
  eigenvalues    EBANDS =        34.47002619
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.04634119 eV

  energy without entropy =      -21.05697473  energy(sigma->0) =      -21.04988570


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




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


    POTLOK:  cpu time    0.35: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.38: real time    0.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.01: real time    0.72

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.2531309E-02  (-0.7903385E-03)
 number of electron   24.0000012 magnetization 
 augmentation part    12.5828138 magnetization 

 Broyden mixing:
  rms(total) = 0.13763E-01    rms(broyden)= 0.13271E-01
  rms(prec ) = 0.24734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8521
  2.2867  0.0738  0.5239  0.5239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.94521336
  -1/2 Hartree   DENC   =      -416.68264935
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.28981056
  PAW double counting   =      1513.73518340    -1537.67404949
  entropy T*S    EENTRO =         0.00422497
  eigenvalues    EBANDS =        34.46390713
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.04380988 eV

  energy without entropy =      -21.04803484  energy(sigma->0) =      -21.04521820


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.00: real time    0.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    0.62

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.2250775E-03  (-0.1439640E-03)
 number of electron   24.0000012 magnetization 
 augmentation part    12.5841304 magnetization 

 Broyden mixing:
  rms(total) = 0.20908E-01    rms(broyden)= 0.20866E-01
  rms(prec ) = 0.57563E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9078
  2.4595  0.0738  0.4312  0.8322  0.7424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.94521336
  -1/2 Hartree   DENC   =      -416.62961074
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.28729722
  PAW double counting   =      1513.48771557    -1537.40316601
  entropy T*S    EENTRO =         0.00676313
  eigenvalues    EBANDS =        34.38765310
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.04358480 eV

  energy without entropy =      -21.05034793  energy(sigma->0) =      -21.04583918


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.65: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    0.53

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1166106E-03  (-0.3288464E-04)
 number of electron   24.0000012 magnetization 
 augmentation part    12.5843660 magnetization 

 Broyden mixing:
  rms(total) = 0.65883E-02    rms(broyden)= 0.65452E-02
  rms(prec ) = 0.17854E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0219
  2.4655  0.0738  1.5422  0.9677  0.6391  0.4428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.94521336
  -1/2 Hartree   DENC   =      -416.63287930
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.28759522
  PAW double counting   =      1513.47447748    -1537.38739918
  entropy T*S    EENTRO =         0.00545738
  eigenvalues    EBANDS =        34.38951730
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.04346819 eV

  energy without entropy =      -21.04892556  energy(sigma->0) =      -21.04528731


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




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


    POTLOK:  cpu time    0.41: real time    0.26
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.66: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    0.47

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4309743E-06  (-0.4865182E-05)
 number of electron   24.0000012 magnetization 
 augmentation part    12.5843660 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.94521336
  -1/2 Hartree   DENC   =      -416.63833217
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.28788710
  PAW double counting   =      1513.50173265    -1537.41362646
  entropy T*S    EENTRO =         0.00585836
  eigenvalues    EBANDS =        34.39324897
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.04346862 eV

  energy without entropy =      -21.04932698  energy(sigma->0) =      -21.04542141


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -46.1985       2 -46.0789       3 -46.0789
 
 
 
 E-fermi :   3.2541     XC(G=0): -11.3727     alpha+bet :-10.0907
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4258      2.00000
      2       0.1024      2.00000
      3       0.6199      2.00000
      4       0.9820      2.00000
      5       1.1154      2.00000
      6       1.3618      2.00000
      7       1.4869      2.00000
      8       1.7561      2.00000
      9       2.4219      2.00000
     10       2.8270      2.01008
     11       3.0395      2.06226
     12       3.1720      1.63385
     13       3.4703     -0.06323
     14       3.5221     -0.06742
     15       3.8614     -0.00015
     16       4.3544      0.00000

 k-point   2 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.3194      2.00000
      2       0.6294      2.00000
      3       0.6933      2.00000
      4       0.9212      2.00000
      5       1.1645      2.00000
      6       1.2308      2.00000
      7       1.4654      2.00000
      8       1.9759      2.00000
      9       2.0161      2.00000
     10       2.2611      2.00000
     11       2.7816      2.00419
     12       3.1064      1.94504
     13       3.3192      0.47989
     14       3.7290     -0.00398
     15       3.8153     -0.00053
     16       4.1178      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
 -6.612   0.000   0.000  -0.035   0.000  -0.347   0.000   0.000
  0.000  -6.604  -0.013   0.000   0.022   0.000  -0.349   0.003
  0.000  -0.013  -6.604   0.000  -0.019   0.000   0.003  -0.349
 -0.035   0.000   0.000  -6.612   0.000   0.011   0.000   0.000
  0.000   0.022  -0.019   0.000  -6.583   0.000  -0.006   0.006
 -0.347   0.000   0.000   0.011   0.000   0.839   0.000   0.000
  0.000  -0.349   0.003   0.000  -0.006   0.000   0.839  -0.001
  0.000   0.003  -0.349   0.000   0.006   0.000  -0.001   0.839
  0.011   0.000   0.000  -0.347   0.000  -0.004   0.000   0.000
  0.000  -0.006   0.006   0.000  -0.355   0.000   0.001  -0.002
  0.000   0.009   0.002   0.000  -0.003   0.000  -0.003  -0.001
  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   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   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
  1.373   0.000   0.000  -0.165   0.000   0.168   0.000   0.000  -0.082   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.403   0.022   0.000  -0.038   0.000   0.025  -0.005   0.000   0.009  -0.193   0.043   0.000   0.000   0.000   0.000
  0.000   0.022   1.355   0.000  -0.085   0.000  -0.006   0.032   0.000  -0.030  -0.076   0.020   0.000   0.000   0.000   0.000
 -0.165   0.000   0.000   1.373   0.000  -0.082   0.000   0.000   0.168   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.038  -0.085   0.000   1.453   0.000   0.010  -0.030   0.000   0.067   0.132  -0.034   0.000   0.000   0.000   0.000
  0.168   0.000   0.000  -0.082   0.000   0.068   0.000   0.000  -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.025  -0.006   0.000   0.010   0.000   0.045  -0.006   0.000   0.010  -0.105   0.007   0.000   0.000   0.000   0.000
  0.000  -0.005   0.032   0.000  -0.030   0.000  -0.006   0.065   0.000  -0.022  -0.061   0.013   0.000   0.000   0.000   0.000
 -0.082   0.000   0.000   0.168   0.000  -0.006   0.000   0.000   0.068   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.009  -0.030   0.000   0.067   0.000   0.010  -0.022   0.000   0.090   0.105  -0.022   0.000   0.000   0.000   0.000
  0.000  -0.193  -0.076   0.000   0.132   0.000  -0.105  -0.061   0.000   0.105   1.238  -0.203   0.000   0.000   0.000   0.000
  0.000   0.043   0.020   0.000  -0.034   0.000   0.007   0.013   0.000  -0.022  -0.203   0.042   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   0.123  -0.039   0.000  -0.006
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.039   0.123   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   0.000   0.206   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  -0.006   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   0.001  -0.006   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  -0.009   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -21.043469 eV

  energy  without entropy=      -21.049327  energy(sigma->0) =      -21.045421
 
    CHARGE:  cpu time    0.19: real time    0.07
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.17: real time    0.17
    STRESS:  cpu time    0.60: real time    0.30
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   134.15010   134.15010   134.15010
  Ewald    -529.32749  -506.80919  -506.80919     0.00000  -112.66147     0.00000
  Hartree   126.87205   144.85150   144.85150     0.00000   -50.62939     0.00000
  E(xc)    -115.94570  -115.66021  -115.66021     0.00000     0.42373     0.00000
  Local     133.90714    96.09156    96.09156     0.00000   160.37190     0.00000
  n-local   -90.20573   -90.47416   -90.47416    -1.55708    -1.16397     3.73437
  augment   114.30020   112.61421   112.61423     0.00000     0.01227     0.00000
  Kinetic   219.81100   216.92812   216.92811    -0.53983     1.73903    -4.51389
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.43842    -8.30806    -8.30806     0.00000    -1.90790     0.00000
  in kB    -223.87412  -288.88444  -288.88444     0.00000   -66.34069     0.00000
  external pressure =     -267.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051000  0.000000000  0.000000000     0.278936060  0.000000000  0.000000000
     0.000000000  3.585051000  0.000000000     0.000000000  0.278936060  0.000000000
     0.000000000  0.000000000  3.585051000     0.000000000  0.000000000  0.278936060

  length of vectors
     3.585051000  3.585051000  3.585051000     0.278936060  0.278936060  0.278936060


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.144E-13 0.157E-12 0.133E-13   0.152E-14 -.355E-14 0.213E-13   0.000E+00 0.000E+00 0.000E+00   -.169E-13 -.616E-13 -.273E-13
   0.214E-12 0.145E+02 -.145E+02   -.410E-14 -.124E+02 0.124E+02   -.347E-17 -.209E+01 0.209E+01   -.423E-13 -.378E-01 0.378E-01
   0.246E-12 -.145E+02 0.145E+02   0.332E-14 0.124E+02 -.124E+02   0.347E-17 0.209E+01 -.209E+01   -.739E-13 0.378E-01 -.378E-01
 -----------------------------------------------------------------------------------------------
   0.475E-12 -.130E-11 -.344E-11   0.733E-15 -.355E-14 -.711E-14   0.000E+00 0.000E+00 0.000E+00   -.133E-12 -.157E-12 0.386E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.89626      0.89626         0.000000      0.000000      0.000000
      1.79253     -0.14359      1.93611         0.000000      0.060366     -0.060366
      1.79253      1.93611     -0.14359         0.000000     -0.060366      0.060366
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.1553702E-01[-0.528E-02, 0.364E-01]  d Energy = 0.1580884E-01-0.272E-03
 d Force = 0.1562923E+01[ 0.108E+01, 0.205E+01]  d Ewald  = 0.1567786E+01-0.486E-02


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


    POTLOK:  cpu time    0.45: real time    0.29


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):    21.043469   21.043469

 NEB: Tangent
 ----------------------------------------------
      0.00000     -0.70711     -0.70711
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.120732    0.000000
 NEB: distance to prev, next image, angle between     1.299631    1.299631  154.468699
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     0.085370    0.069705
  FORCE total and by dimension    0.120732    0.060366
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.703E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9510
 eigenvalue spectrum of G is  0.9510


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


    WAVPRE:  cpu time    0.08: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.01
     LOOP+:  cpu time   16.02: real time    6.52
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.00: real time    0.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    0.62

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.3205491E-03  (-0.1228004E-01)
 number of electron   24.0000009 magnetization 
 augmentation part    12.5822147 magnetization 

 Broyden mixing:
  rms(total) = 0.16114E-01    rms(broyden)= 0.16084E-01
  rms(prec ) = 0.47109E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80033997
  -1/2 Hartree   DENC   =      -416.79796878
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.28872625
  PAW double counting   =      1513.49971221    -1537.40942879
  entropy T*S    EENTRO =         0.00664229
  eigenvalues    EBANDS =        34.40389177
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.04378874 eV

  energy without entropy =      -21.05043102  energy(sigma->0) =      -21.04600283


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.46: real time    0.37
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.98: real time    0.73

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.1304607E-01  (-0.7183373E-02)
 number of electron   24.0000010 magnetization 
 augmentation part    12.5837362 magnetization 

 Broyden mixing:
  rms(total) = 0.20338E+00    rms(broyden)= 0.20321E+00
  rms(prec ) = 0.61964E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0697
  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80033997
  -1/2 Hartree   DENC   =      -416.74485172
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.28669603
  PAW double counting   =      1513.40299932    -1537.30707961
  entropy T*S    EENTRO =         0.00092991
  eigenvalues    EBANDS =        34.33983495
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.05683480 eV

  energy without entropy =      -21.05776471  energy(sigma->0) =      -21.05714477


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.64: real time    0.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.17: real time    0.78

 eigenvalue-minimisations  :   120
 total energy-change (2. order) : 0.1195311E-01  (-0.7620255E-02)
 number of electron   24.0000009 magnetization 
 augmentation part    12.5839563 magnetization 

 Broyden mixing:
  rms(total) = 0.21665E-01    rms(broyden)= 0.19946E-01
  rms(prec ) = 0.54115E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0355
  0.0698  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80033997
  -1/2 Hartree   DENC   =      -416.75186579
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.28636222
  PAW double counting   =      1513.40149892    -1537.30061618
  entropy T*S    EENTRO =         0.00894922
  eigenvalues    EBANDS =        34.34615360
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.04488170 eV

  energy without entropy =      -21.05383092  energy(sigma->0) =      -21.04786477


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    1.36: real time    0.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.96: real time    0.71

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.9116824E-03  (-0.3563047E-03)
 number of electron   24.0000009 magnetization 
 augmentation part    12.5843342 magnetization 

 Broyden mixing:
  rms(total) = 0.12548E-01    rms(broyden)= 0.12398E-01
  rms(prec ) = 0.33874E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5657
  1.3025  0.3315  0.0631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80033997
  -1/2 Hartree   DENC   =      -416.76144145
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.28699781
  PAW double counting   =      1513.41901639    -1537.32865329
  entropy T*S    EENTRO =         0.00465991
  eigenvalues    EBANDS =        34.37081429
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.04397001 eV

  energy without entropy =      -21.04862992  energy(sigma->0) =      -21.04552332


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




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


    POTLOK:  cpu time    0.35: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.66: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    0.54

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1692770E-03  (-0.4534288E-04)
 number of electron   24.0000009 magnetization 
 augmentation part    12.5836236 magnetization 

 Broyden mixing:
  rms(total) = 0.20690E-02    rms(broyden)= 0.17978E-02
  rms(prec ) = 0.33958E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.0153  0.0632  0.7323  0.3664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80033997
  -1/2 Hartree   DENC   =      -416.77345219
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.28752354
  PAW double counting   =      1513.43620720    -1537.34792291
  entropy T*S    EENTRO =         0.00640491
  eigenvalues    EBANDS =        34.38280240
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.04380074 eV

  energy without entropy =      -21.05020565  energy(sigma->0) =      -21.04593571


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.66: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    0.46

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1688577E-04  (-0.5558356E-05)
 number of electron   24.0000009 magnetization 
 augmentation part    12.5836236 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80033997
  -1/2 Hartree   DENC   =      -416.77026842
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.28737334
  PAW double counting   =      1513.42636631    -1537.34060406
  entropy T*S    EENTRO =         0.00578136
  eigenvalues    EBANDS =        34.38293131
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -21.04378385 eV

  energy without entropy =      -21.04956521  energy(sigma->0) =      -21.04571097


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -46.2010       2 -46.0791       3 -46.0791
 
 
 
 E-fermi :   3.2542     XC(G=0): -11.3723     alpha+bet :-10.0907
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4263      2.00000
      2       0.1089      2.00000
      3       0.6197      2.00000
      4       0.9906      2.00000
      5       1.1045      2.00000
      6       1.3578      2.00000
      7       1.4856      2.00000
      8       1.7575      2.00000
      9       2.4192      2.00000
     10       2.8317      2.01092
     11       3.0332      2.06575
     12       3.1739      1.62297
     13       3.4672     -0.06122
     14       3.5255     -0.06646
     15       3.8449     -0.00024
     16       4.3528      0.00000

 k-point   2 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.3209      2.00000
      2       0.6293      2.00000
      3       0.6925      2.00000
      4       0.9157      2.00000
      5       1.1603      2.00000
      6       1.2255      2.00000
      7       1.4740      2.00000
      8       1.9790      2.00000
      9       2.0225      2.00000
     10       2.2632      2.00000
     11       2.7730      2.00348
     12       3.1054      1.94876
     13       3.3192      0.48071
     14       3.7274     -0.00413
     15       3.8139     -0.00055
     16       4.1164      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
 -6.614   0.000   0.000  -0.034   0.000  -0.347   0.000   0.000
  0.000  -6.604  -0.012   0.000   0.021   0.000  -0.349   0.003
  0.000  -0.012  -6.606   0.000  -0.018   0.000   0.003  -0.348
 -0.034   0.000   0.000  -6.614   0.000   0.011   0.000   0.000
  0.000   0.021  -0.018   0.000  -6.585   0.000  -0.006   0.005
 -0.347   0.000   0.000   0.011   0.000   0.839   0.000   0.000
  0.000  -0.349   0.003   0.000  -0.006   0.000   0.839  -0.001
  0.000   0.003  -0.348   0.000   0.005   0.000  -0.001   0.839
  0.011   0.000   0.000  -0.347   0.000  -0.004   0.000   0.000
  0.000  -0.006   0.005   0.000  -0.355   0.000   0.001  -0.002
  0.000   0.009   0.002   0.000  -0.003   0.000  -0.003  -0.001
  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   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   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
  1.373   0.000   0.000  -0.165   0.000   0.169   0.000   0.000  -0.082   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.405   0.022   0.000  -0.038   0.000   0.025  -0.005   0.000   0.009  -0.192   0.043   0.000   0.000   0.000   0.000
  0.000   0.022   1.352   0.000  -0.086   0.000  -0.005   0.033   0.000  -0.030  -0.077   0.020   0.000   0.000   0.000   0.000
 -0.165   0.000   0.000   1.373   0.000  -0.082   0.000   0.000   0.169   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.038  -0.086   0.000   1.451   0.000   0.009  -0.030   0.000   0.069   0.133  -0.034   0.000   0.000   0.000   0.000
  0.169   0.000   0.000  -0.082   0.000   0.068   0.000   0.000  -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.025  -0.005   0.000   0.009   0.000   0.046  -0.006   0.000   0.010  -0.107   0.007   0.000   0.000   0.000   0.000
  0.000  -0.005   0.033   0.000  -0.030   0.000  -0.006   0.065   0.000  -0.022  -0.062   0.013   0.000   0.000   0.000   0.000
 -0.082   0.000   0.000   0.169   0.000  -0.006   0.000   0.000   0.068   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.009  -0.030   0.000   0.069   0.000   0.010  -0.022   0.000   0.091   0.107  -0.023   0.000   0.000   0.000   0.000
  0.000  -0.192  -0.077   0.000   0.133   0.000  -0.107  -0.062   0.000   0.107   1.242  -0.203   0.000   0.000   0.000   0.000
  0.000   0.043   0.020   0.000  -0.034   0.000   0.007   0.013   0.000  -0.023  -0.203   0.042   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   0.123  -0.039   0.000  -0.006
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.039   0.123   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   0.000   0.207   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  -0.006   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   0.001  -0.006   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  -0.009   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -21.043784 eV

  energy  without entropy=      -21.049565  energy(sigma->0) =      -21.045711
 
    CHARGE:  cpu time    0.19: real time    0.07
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.17: real time    0.17
    STRESS:  cpu time    0.61: real time    0.30
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   134.15010   134.15010   134.15010
  Ewald    -527.30436  -507.74832  -507.74832     0.00000  -111.81122     0.00000
  Hartree   127.60122   144.58562   144.58562     0.00000   -50.28915     0.00000
  E(xc)    -115.95014  -115.65347  -115.65347     0.00000     0.41277     0.00000
  Local     131.32219    97.20146    97.20146     0.00000   159.20178     0.00000
  n-local   -90.14319   -90.40722   -90.40721    -1.55599    -1.15409     3.71971
  augment   114.29064   112.64443   112.64447    -0.00001     0.00723    -0.00001
  Kinetic   219.73868   216.94825   216.94824    -0.54657     1.76092    -4.48226
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.29488    -8.27913    -8.27913     0.00000    -1.87176     0.00000
  in kB    -218.88283  -287.87851  -287.87851     0.00000   -65.08422     0.00000
  external pressure =     -264.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051000  0.000000000  0.000000000     0.278936060  0.000000000  0.000000000
     0.000000000  3.585051000  0.000000000     0.000000000  0.278936060  0.000000000
     0.000000000  0.000000000  3.585051000     0.000000000  0.000000000  0.278936060

  length of vectors
     3.585051000  3.585051000  3.585051000     0.278936060  0.278936060  0.278936060


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.885E-14 0.148E-12 0.263E-13   -.104E-14 -.107E-13 -.888E-14   0.000E+00 -.207E-24 -.207E-24   -.378E-15 -.524E-13 -.213E-13
   0.227E-12 0.158E+02 -.158E+02   0.107E-13 -.138E+02 0.138E+02   0.000E+00 -.202E+01 0.202E+01   -.741E-13 0.271E-01 -.271E-01
   0.214E-12 -.158E+02 0.158E+02   -.888E-14 0.138E+02 -.138E+02   0.000E+00 0.202E+01 -.202E+01   -.453E-13 -.271E-01 0.271E-01
 -----------------------------------------------------------------------------------------------
   0.449E-12 -.474E-11 -.171E-11   0.733E-15 0.355E-14 0.533E-14   0.000E+00 0.000E+00 0.444E-15   -.120E-12 0.837E-13 -.111E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.89626      0.89626         0.000000      0.000000      0.000000
      1.79253     -0.14082      1.93334         0.000000     -0.002320      0.002320
      1.79253      1.93334     -0.14082         0.000000      0.002320     -0.002320
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.3215146E-03[-0.257E-04, 0.669E-03]  d Energy = 0.3152326E-03 0.628E-05
 d Force =-0.1448628E+00[-0.153E+00,-0.137E+00]  d Ewald  =-0.1448734E+00 0.106E-04


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


    POTLOK:  cpu time    0.45: real time    0.29


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):    21.043784   21.043784

 NEB: Tangent
 ----------------------------------------------
      0.00000     -0.70711     -0.70711
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.004639    0.000000
 NEB: distance to prev, next image, angle between     1.298419    1.298419  154.945454
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     0.003280    0.002678
  FORCE total and by dimension    0.004639    0.002320
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.104E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9158
 eigenvalue spectrum of G is  0.9158


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   12.07: real time    5.06
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  40541. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      211. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:       46. kBytes
   wavefun   :      350. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      132.358
                            User time (sec):      131.385
                          System time (sec):        0.973
                         Elapsed time (sec):       52.768
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:       103093
                          Major page faults:            0
                 Voluntary context switches:         1133
