 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Mar 30 2021 17:29:28) complex           
 executed on             LinuxGNU date 2021.03.31  17:11:03
 running on    6 total cores
 each image running on    2 cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

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

 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  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  =           4
   number of lm-projection operators is LMMAX =           8

  PAW_PBE H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)


 POSCAR: # Compound: H3N. Old comment: H3N       
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using LBFGS optimizer
 OPT: LBFGS, Init
 OPT: LBFGS, MEMORY             20
 OPT: LBFGS, IMAGES              3
 OPT: LBFGS, MAXMOVE      0.200000
 OPT: LBFGS, LGLOBAL      T
 OPT: LBFGS, INVCURV      0.010000
 OPT: LBFGS, LLINEOPT      F
 OPT: LBFGS, FDSTEP       0.005000
 OPT: LBFGS, LAUTOSCALE      T
 OPT: LBFGS, DAMPING      2.000000
 
 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:        LNEBCELL      F
 NEB:          EFIRST      0.000000
 NEB:           ELAST      0.000000

 POSCAR: # Compound: H3N. Old comment: H3N       
  positions in direct lattice
  No initial velocities read in

 POSCAR: # Compound: H3N. Old comment: H3N       
  positions in direct lattice
  No initial velocities read in



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


 ion  position               nearest neighbor table
   1  0.636  0.567  0.525-   4 0.97
   2  0.500  0.365  0.525-   4 0.97
   3  0.364  0.567  0.525-   4 0.97
   4  0.500  0.500  0.500-   1 0.97   3 0.97   2 0.97

  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     6.0000000000
 B/A-ratio  =     1.1666666667
 C/A-ratio  =     1.3333333333
  
  Lattice vectors:
  
 A1 = (   6.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   7.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   8.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations



 KPOINTS: # No comment                            

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  43200
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   1781
   dimension x,y,z NGX =    30 NGY =   36 NGZ =   40
   dimension x,y,z NGXF=    60 NGYF=   72 NGZF=   80
   support grid    NGXF=    60 NGYF=   72 NGZF=   80
   ions per type =               3   1
   NGX,Y,Z   is equivalent  to a cutoff of   8.31,  8.55,  8.31 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.62, 17.10, 16.62 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  # Compound: H3N. Old comment: H3N       

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    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  =  400.0 eV  29.40 Ry    5.42 a.u.   9.78 11.42 13.05*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     50    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     50    inner block; outer block 
   IBRION =      3    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =  0.00 mass=  -0.823E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00 14.00
  Ionic Valenz
   ZVAL   =   1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    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 (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   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;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      84.00       566.86
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.470968  0.890001  3.017925  0.221811
  Thomas-Fermi vector in A             =   1.463355

 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 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   =     8    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
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 quickmin algorithm: (dynamic with friction)
 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  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000



 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors


 k-points in units of 2pi/SCALE and weight: # No comment                            
   0.00000000  0.00000000  0.00000000       1.000

 k-points in reciprocal lattice and weights: # No comment                            
   0.00000000  0.00000000  0.00000000       1.000

 position of ions in fractional coordinates (direct lattice) 
   0.63642800  0.56745700  0.52458225
   0.50000000  0.36498500  0.52456650
   0.36357200  0.56745700  0.52458225
   0.50000000  0.50000000  0.50000000

 position of ions in cartesian coordinates  (Angst):
   3.81856800  3.97219900  4.19665800
   3.00000000  2.55489500  4.19653200
   2.18143200  3.97219900  4.19665800
   3.00000000  3.50000000  4.00000000



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    6075

 maximum and minimum number of plane-waves per node :      6075     6075

 maximum number of plane-waves:      6075
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   11   IZMAX=   13
   IXMIN=   -9   IYMIN=  -11   IZMIN=  -13


 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 MPI-rank0    49277. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1166. kBytes
   fftplans  :       6115. kBytes
   grid      :      11594. kBytes
   one-center:         12. kBytes
   wavefun   :        390. kBytes

     INWAV:  cpu time    0.0000: real time    0.0024
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 23   NGZ = 27
  (NGX  = 60   NGY  = 72   NGZ  = 80)
  gives a total of  11799 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          767 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.255
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 2x 3x 3

    FEWALD:  cpu time    0.0000: real time    0.0008


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


    POTLOK:  cpu time    0.1562: real time    0.1446
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0446
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0176
    MIXING:  cpu time    0.0000: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2160

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2677271E+02  (-0.2740216E+02)
 number of electron       8.0000064 magnetization 
 augmentation part        0.3511421 magnetization 

 Broyden mixing:
  rms(total) = 0.51785E+01    rms(broyden)= 0.51778E+01
  rms(prec ) = 0.53642E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -303.90734746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.60132232
  PAW double counting   =      4586.91676682    -4588.19523096
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -121.52999913
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.77271288 eV

  energy without entropy =      -26.78430869  energy(sigma->0) =      -26.77657815


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




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


    POTLOK:  cpu time    0.1250: real time    0.1231
    SETDIJ:  cpu time    0.0156: real time    0.0033
     EDDAV:  cpu time    0.0312: real time    0.0421
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0145
    MIXING:  cpu time    0.0156: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1880

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5502697E+01  (-0.8556930E+00)
 number of electron       8.0000066 magnetization 
 augmentation part        0.3693748 magnetization 

 Broyden mixing:
  rms(total) = 0.30209E+01    rms(broyden)= 0.30208E+01
  rms(prec ) = 0.31179E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3841
  2.3841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -309.40886737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91450549
  PAW double counting   =      2448.90101801    -2450.35019017
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -110.66825765
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.27001618 eV

  energy without entropy =      -21.28161199  energy(sigma->0) =      -21.27388145


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




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


    POTLOK:  cpu time    0.1094: real time    0.1169
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0474
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0146
    MIXING:  cpu time    0.0156: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1903

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1831669E+01  (-0.1524429E+01)
 number of electron       8.0000060 magnetization 
 augmentation part        0.3169858 magnetization 

 Broyden mixing:
  rms(total) = 0.34122E+00    rms(broyden)= 0.34111E+00
  rms(prec ) = 0.48591E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4764
  2.3881  0.5647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -325.68536454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.86679307
  PAW double counting   =       691.85126771     -693.61550216
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -93.19731664
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43834703 eV

  energy without entropy =      -19.44994284  energy(sigma->0) =      -19.44221230


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




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


    POTLOK:  cpu time    0.1094: real time    0.1229
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0625: real time    0.0456
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0154
    MIXING:  cpu time    0.0000: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1940

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1214129E+00  (-0.7710348E-01)
 number of electron       8.0000061 magnetization 
 augmentation part        0.3234398 magnetization 

 Broyden mixing:
  rms(total) = 0.25664E+00    rms(broyden)= 0.25661E+00
  rms(prec ) = 0.35374E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3909
  2.3575  0.9076  0.9076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -322.59208351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.68564410
  PAW double counting   =       680.19871379     -681.92912102
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.02186297
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31693409 eV

  energy without entropy =      -19.32852990  energy(sigma->0) =      -19.32079936


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




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


    POTLOK:  cpu time    0.1250: real time    0.1190
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0608
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0312: real time    0.0146
    MIXING:  cpu time    0.0000: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2051

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1037680E+00  (-0.2880563E-01)
 number of electron       8.0000062 magnetization 
 augmentation part        0.3350778 magnetization 

 Broyden mixing:
  rms(total) = 0.12515E+00    rms(broyden)= 0.12513E+00
  rms(prec ) = 0.17070E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6284
  2.7656  1.9440  0.9021  0.9021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -319.86169873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.52275147
  PAW double counting   =       686.22874299     -687.92467533
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.52006203
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.21316611 eV

  energy without entropy =      -19.22476192  energy(sigma->0) =      -19.21703138


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




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


    POTLOK:  cpu time    0.1094: real time    0.1130
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0625: real time    0.0447
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0000: real time    0.0130
    MIXING:  cpu time    0.0156: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1817

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8640376E-03  (-0.2637638E-01)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3449340 magnetization 

 Broyden mixing:
  rms(total) = 0.83412E-01    rms(broyden)= 0.83376E-01
  rms(prec ) = 0.11109E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5122
  2.5378  1.8632  0.9713  1.0942  1.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -317.56721852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.37778440
  PAW double counting   =       649.22008190     -650.88490684
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -100.70154660
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.21403014 eV

  energy without entropy =      -19.22562596  energy(sigma->0) =      -19.21789542


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




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


    POTLOK:  cpu time    0.1094: real time    0.1130
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0781: real time    0.0802
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0150
    MIXING:  cpu time    0.0156: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2174

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5227007E-02  (-0.3873908E-02)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3410251 magnetization 

 Broyden mixing:
  rms(total) = 0.25479E-01    rms(broyden)= 0.25474E-01
  rms(prec ) = 0.46378E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6154
  2.7218  2.3656  1.1748  1.1748  1.1277  1.1277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.47228547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.41801993
  PAW double counting   =       651.00213519     -652.67832797
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.82012034
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.20880314 eV

  energy without entropy =      -19.22039895  energy(sigma->0) =      -19.21266841


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




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


    POTLOK:  cpu time    0.1250: real time    0.1273
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0519
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0312: real time    0.0153
    MIXING:  cpu time    0.0000: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2036

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1472321E-01  (-0.1670105E-02)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3388365 magnetization 

 Broyden mixing:
  rms(total) = 0.31431E-01    rms(broyden)= 0.31426E-01
  rms(prec ) = 0.34964E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8237
  4.2216  2.5580  1.7886  1.1508  1.1508  1.0010  0.8954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.89282031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.41893953
  PAW double counting   =       639.98096039     -641.66124837
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.41113310
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22352635 eV

  energy without entropy =      -19.23512216  energy(sigma->0) =      -19.22739162


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




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


    POTLOK:  cpu time    0.1250: real time    0.1213
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0558
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0131
    MIXING:  cpu time    0.0156: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2010

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2551283E-02  (-0.1250290E-03)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3388835 magnetization 

 Broyden mixing:
  rms(total) = 0.20273E-01    rms(broyden)= 0.20272E-01
  rms(prec ) = 0.23071E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9608
  5.2323  2.5214  2.1714  1.5233  1.1298  1.1298  0.9478  1.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.88508879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.41580894
  PAW double counting   =       645.15186688     -646.83196572
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.41847447
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22607763 eV

  energy without entropy =      -19.23767344  energy(sigma->0) =      -19.22994290


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




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


    POTLOK:  cpu time    0.1094: real time    0.1227
    SETDIJ:  cpu time    0.0156: real time    0.0043
     EDDAV:  cpu time    0.0469: real time    0.0463
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0108
    MIXING:  cpu time    0.0000: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1901

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1243637E-02  (-0.2739635E-03)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3401003 magnetization 

 Broyden mixing:
  rms(total) = 0.66147E-02    rms(broyden)= 0.66117E-02
  rms(prec ) = 0.77477E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0380
  5.9613  2.5079  2.4372  1.9177  1.1483  1.1483  1.2054  1.0408  0.9755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.64479916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40359488
  PAW double counting   =       650.73879854     -652.41630049
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.65039056
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22732127 eV

  energy without entropy =      -19.23891708  energy(sigma->0) =      -19.23118654


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




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


    POTLOK:  cpu time    0.1250: real time    0.1180
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0312: real time    0.0405
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0131
    MIXING:  cpu time    0.0156: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1832

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3684601E-03  (-0.2148927E-04)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3398067 magnetization 

 Broyden mixing:
  rms(total) = 0.30251E-02    rms(broyden)= 0.30250E-02
  rms(prec ) = 0.32561E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0507
  6.3460  3.0400  2.5769  1.6256  1.6256  1.1448  1.1448  0.9107  1.0463  1.0463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.67309862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40503378
  PAW double counting   =       649.78419940     -651.46253360
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.62306621
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22768973 eV

  energy without entropy =      -19.23928554  energy(sigma->0) =      -19.23155500


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




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


    POTLOK:  cpu time    0.1094: real time    0.1202
    SETDIJ:  cpu time    0.0156: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0645
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0312: real time    0.0178
    MIXING:  cpu time    0.0000: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2111

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1262116E-03  (-0.5903007E-05)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3397359 magnetization 

 Broyden mixing:
  rms(total) = 0.10499E-02    rms(broyden)= 0.10497E-02
  rms(prec ) = 0.11496E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0589
  6.4973  3.3263  2.4288  2.2309  1.4654  1.4654  1.1331  1.1331  0.9352  1.0162
  1.0162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.67909796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40520299
  PAW double counting   =       649.12888711     -650.80735663
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.61722697
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22781594 eV

  energy without entropy =      -19.23941175  energy(sigma->0) =      -19.23168121


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




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


    POTLOK:  cpu time    0.1250: real time    0.1292
    SETDIJ:  cpu time    0.0156: real time    0.0025
     EDDAV:  cpu time    0.0469: real time    0.0556
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0113
    MIXING:  cpu time    0.0000: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2057

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3819988E-04  (-0.1303852E-05)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3397734 magnetization 

 Broyden mixing:
  rms(total) = 0.44497E-03    rms(broyden)= 0.44494E-03
  rms(prec ) = 0.60512E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0866
  6.5274  3.8744  2.5844  2.5844  1.8172  1.1471  1.1471  1.3306  1.0742  1.0742
  0.9394  0.9394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.65984200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40413500
  PAW double counting   =       648.95559688     -650.63383205
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.63568749
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22785414 eV

  energy without entropy =      -19.23944995  energy(sigma->0) =      -19.23171941


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




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


    POTLOK:  cpu time    0.0938: real time    0.1108
    SETDIJ:  cpu time    0.0156: real time    0.0042
     EDDAV:  cpu time    0.0469: real time    0.0550
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0126
    MIXING:  cpu time    0.0000: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1901

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9905651E-05  (-0.6560553E-06)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3397229 magnetization 

 Broyden mixing:
  rms(total) = 0.60093E-03    rms(broyden)= 0.60086E-03
  rms(prec ) = 0.64666E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0566
  6.5642  3.9691  2.5057  2.5057  2.1649  1.6749  1.1488  1.1488  1.0884  1.0329
  1.0329  0.9236  0.9754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.66859405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40462927
  PAW double counting   =       648.75077986     -650.42913578
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.62731886
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22786405 eV

  energy without entropy =      -19.23945986  energy(sigma->0) =      -19.23172932


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




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


    POTLOK:  cpu time    0.1250: real time    0.1157
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0312: real time    0.0355
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0127
    MIXING:  cpu time    0.0156: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1766

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2492796E-05  (-0.8157502E-07)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3397421 magnetization 

 Broyden mixing:
  rms(total) = 0.14707E-03    rms(broyden)= 0.14706E-03
  rms(prec ) = 0.16089E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0722
  6.5975  4.1023  3.1615  2.5062  2.0629  1.7745  1.5185  1.1495  1.1495  1.0193
  1.0193  1.0385  0.9555  0.9555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.66553340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40452794
  PAW double counting   =       648.99366584     -650.67198600
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.63031644
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22786654 eV

  energy without entropy =      -19.23946235  energy(sigma->0) =      -19.23173181


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




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


    POTLOK:  cpu time    0.0938: real time    0.1026
    SETDIJ:  cpu time    0.0000: real time    0.0028
     EDDAV:  cpu time    0.0312: real time    0.0284
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0077
    MIXING:  cpu time    0.0000: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.1406: real time    0.1479

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1320487E-05  (-0.9674379E-08)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3397438 magnetization 

 Broyden mixing:
  rms(total) = 0.68728E-04    rms(broyden)= 0.68723E-04
  rms(prec ) = 0.78638E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0940
  6.5811  4.4798  3.0114  2.6547  2.6547  1.9813  1.6378  1.1491  1.1491  1.1019
  1.1019  1.0022  1.0022  0.9514  0.9514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.66389845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40445636
  PAW double counting   =       648.96145239     -650.63977150
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.63188218
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22786786 eV

  energy without entropy =      -19.23946367  energy(sigma->0) =      -19.23173313


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




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


    POTLOK:  cpu time    0.1094: real time    0.1119
    SETDIJ:  cpu time    0.0156: real time    0.0035
     EDDAV:  cpu time    0.0312: real time    0.0325
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1483

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8090072E-06  (-0.4308040E-08)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3397438 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.66348818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40445081
  PAW double counting   =       648.94344459     -650.62177531
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.63227609
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22786867 eV

  energy without entropy =      -19.23946448  energy(sigma->0) =      -19.23173394


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5449       2 -43.5414       3 -43.5449       4 -72.3769



 E-fermi :  -5.2040     XC(G=0):  -1.6648     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0487      2.00000
      2     -11.6978      2.00000
      3     -11.6973      2.00000
      4      -5.3724      2.00000
      5      -1.0247     -0.00000
      6       1.4971      0.00000
      7       1.6726      0.00000
      8       1.8537      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
 -2.365  -4.082   0.001   0.000   0.002
 -4.082  -6.956   0.004   0.002   0.007
  0.001   0.004  -0.325   0.001   0.004
  0.000   0.002   0.001  -0.327   0.002
  0.002   0.007   0.004   0.002  -0.320
 total augmentation occupancy for first ion, spin component:           1
  4.068  -0.794  -0.343  -0.135  -0.594
 -0.794   0.181   0.066   0.029   0.114
 -0.343   0.066   0.042   0.008   0.043
 -0.135   0.029   0.008   0.042   0.014
 -0.594   0.114   0.043   0.014   0.092


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


    CHARGE:  cpu time    0.0000: real time    0.0102
    FORLOC:  cpu time    0.0156: real time    0.0082
    FORNL :  cpu time    0.0156: real time    0.0091
    STRESS:  cpu time    0.0469: real time    0.0567
    FORCOR:  cpu time    0.1250: real time    0.1160
    FORHAR:  cpu time    0.0312: real time    0.0379
    MIXING:  cpu time    0.0156: real time    0.0090
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      88.91554    60.35352   -80.53689    -0.00000     0.02477    -0.00000
  Hartree   139.57239   112.98229    66.10908    -0.00000     0.01508    -0.00000
  E(xc)     -31.30300   -31.30394   -31.69096     0.00000    -0.00002     0.00000
  Local    -292.66238  -237.52488   -82.60212     0.00000    -0.03722     0.00000
  n-local   -24.16171   -24.15018   -25.89773    -0.00000     0.00024    -0.00000
  augment     1.20063     1.20156     2.07740     0.00000    -0.00036     0.00000
  Kinetic   120.20110   120.15654   151.36423     0.00000    -0.01072     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.44966     2.40199    -0.48991     0.00000    -0.00823     0.00000
  in kB      11.68092    11.45362    -2.33610     0.00000    -0.03925     0.00000
  external pressure =        6.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.622E+02 -.365E+02 -.135E+02   0.715E+02 0.419E+02 0.157E+02   -.729E+01 -.420E+01 -.155E+01   0.247E-04 0.260E-04 0.437E-04
   0.159E-13 0.730E+02 -.135E+02   0.137E-16 -.836E+02 0.157E+02   0.000E+00 0.841E+01 -.154E+01   0.107E-14 -.470E-04 0.494E-04
   0.622E+02 -.365E+02 -.135E+02   -.715E+02 0.419E+02 0.157E+02   0.729E+01 -.420E+01 -.155E+01   -.247E-04 0.260E-04 0.437E-04
   0.964E-13 0.762E-01 0.284E+02   0.951E-16 -.877E-01 -.471E+02   0.000E+00 0.223E-01 0.167E+02   0.823E-14 0.854E-04 0.391E-03
 -----------------------------------------------------------------------------------------------
   0.325E-13 -.274E-01 -.120E+02   0.951E-16 -.555E-16 0.000E+00   0.000E+00 0.276E-01 0.120E+02   0.106E-13 0.904E-04 0.528E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81857      3.97220      4.19666         1.968229      1.135445      0.662063
      3.00000      2.55489      4.19653         0.000000     -2.281681      0.662704
      2.18143      3.97220      4.19666        -1.968229      1.135445      0.662063
      3.00000      3.50000      4.00000         0.000000      0.010791     -1.986831
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000293      0.000199


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.22786867 eV

  energy  without entropy=      -19.23946448  energy(sigma->0) =      -19.23173394



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


    POTLOK:  cpu time    0.1250: real time    0.1206


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.00000      0.00000     -0.57747
      0.00000      0.00000     -0.57710
      0.00000      0.00000     -0.57747
      0.00000      0.00000      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000000    4.413616    0.000000
 NEB: distance to prev, next image, angle between     0.340549    0.340549  180.000000
 NEB: projections on to tangent (spring, REAL)     0.000000   -1.147097

 stress matrix after NEB project (eV)
      2.44966      0.00000      0.00000
      0.00000      2.40199     -0.00823
      0.00000     -0.00823     -0.48991
  FORCES: max atom, RMS     2.281681    2.206808
  FORCE total and by dimension    4.413616    2.281681
  Stress total and by dimension    3.465623    2.449659
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, initial finite difference
 OPT: LBFGS: positions in Cartesian coordinates
      3.81971061      3.97285816      4.19665779
      3.00000000      2.55357042      4.19653241
      2.18028939      3.97285816      4.19665779
      3.00000000      3.50000626      3.99884659
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.4531: real time    0.4697
    FEWALD:  cpu time    0.0000: real time    0.0007
    ORTHCH:  cpu time    0.0000: real time    0.0026
     LOOP+:  cpu time    4.0781: real time    4.0957


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


    POTLOK:  cpu time    0.1094: real time    0.1278
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0484
       DOS:  cpu time    0.0156: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0143
    MIXING:  cpu time    0.0156: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1988

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1115530E-01  (-0.1006752E-02)
 number of electron       8.0000062 magnetization 
 augmentation part        0.3386823 magnetization 

 Broyden mixing:
  rms(total) = 0.43459E-02    rms(broyden)= 0.43326E-02
  rms(prec ) = 0.61136E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.34906069
  -Hartree energ DENC   =      -318.47854138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.39468464
  PAW double counting   =       648.93179005     -650.61012089
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.43548056
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23902316 eV

  energy without entropy =      -19.25061897  energy(sigma->0) =      -19.24288843


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




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


    POTLOK:  cpu time    0.1250: real time    0.1316
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0469: real time    0.0425
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0126
    MIXING:  cpu time    0.0000: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1943

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4259778E-04  (-0.2386831E-04)
 number of electron       8.0000062 magnetization 
 augmentation part        0.3388997 magnetization 

 Broyden mixing:
  rms(total) = 0.20094E-02    rms(broyden)= 0.20081E-02
  rms(prec ) = 0.24635E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2287
  1.2287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.34906069
  -Hartree energ DENC   =      -318.38751068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.38950484
  PAW double counting   =       648.22599988     -649.90291342
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.52270616
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23898056 eV

  energy without entropy =      -19.25057637  energy(sigma->0) =      -19.24284583


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




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


    POTLOK:  cpu time    0.1406: real time    0.1321
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0463
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0156
    MIXING:  cpu time    0.0000: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2052

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3449133E-05  (-0.2823428E-05)
 number of electron       8.0000062 magnetization 
 augmentation part        0.3390044 magnetization 

 Broyden mixing:
  rms(total) = 0.12182E-02    rms(broyden)= 0.12178E-02
  rms(prec ) = 0.13356E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4216
  1.4216  1.4216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.34906069
  -Hartree energ DENC   =      -318.36065320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.38795352
  PAW double counting   =       647.61032809     -649.28654668
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.54870382
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23897711 eV

  energy without entropy =      -19.25057292  energy(sigma->0) =      -19.24284238


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




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


    POTLOK:  cpu time    0.1875: real time    0.2090
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0497
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2624

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3064766E-06  (-0.4617605E-06)
 number of electron       8.0000062 magnetization 
 augmentation part        0.3390044 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.34906069
  -Hartree energ DENC   =      -318.36980483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.38840392
  PAW double counting   =       647.19586056     -648.87194516
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.54013688
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23897742 eV

  energy without entropy =      -19.25057323  energy(sigma->0) =      -19.24284269


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.5235       2 -43.5199       3 -43.5235       4 -72.3763



 E-fermi :  -5.2029     XC(G=0):  -1.6619     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0326      2.00000
      2     -11.6834      2.00000
      3     -11.6829      2.00000
      4      -5.3712      2.00000
      5      -1.0263     -0.00000
      6       1.5015      0.00000
      7       1.6728      0.00000
      8       1.8512      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
 -2.365  -4.081   0.001   0.000   0.002
 -4.081  -6.956   0.004   0.002   0.007
  0.001   0.004  -0.325   0.001   0.004
  0.000   0.002   0.001  -0.328   0.002
  0.002   0.007   0.004   0.002  -0.320
 total augmentation occupancy for first ion, spin component:           1
  4.063  -0.794  -0.341  -0.135  -0.591
 -0.794   0.181   0.066   0.029   0.114
 -0.341   0.066   0.041   0.008   0.043
 -0.135   0.029   0.008   0.042   0.014
 -0.591   0.114   0.043   0.014   0.091


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


    CHARGE:  cpu time    0.0156: real time    0.0150
    FORLOC:  cpu time    0.0156: real time    0.0077
    FORNL :  cpu time    0.0000: real time    0.0081
    STRESS:  cpu time    0.0781: real time    0.0708
    FORCOR:  cpu time    0.1719: real time    0.1926
    FORHAR:  cpu time    0.0312: real time    0.0402
    MIXING:  cpu time    0.0000: real time    0.0052
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      88.69075    60.12951   -80.47123    -0.00000     0.02517     0.00000
  Hartree   139.46349   112.87726    66.01202    -0.00000     0.01516    -0.00000
  E(xc)     -31.28592   -31.28687   -31.67390    -0.00000    -0.00002     0.00000
  Local    -292.41630  -237.28415   -82.52147    -0.00000    -0.03750    -0.00000
  n-local   -24.10943   -24.09766   -25.85818    -0.00000     0.00025    -0.00000
  augment     1.20048     1.20146     2.07392    -0.00000    -0.00037     0.00000
  Kinetic   120.09764   120.05234   151.25052    -0.00000    -0.01080    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.32780     2.27898    -0.50124     0.00000    -0.00811     0.00000
  in kB      11.09986    10.86707    -2.39009     0.00000    -0.03866     0.00000
  external pressure =        6.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.621E+02 -.365E+02 -.135E+02   0.712E+02 0.417E+02 0.157E+02   -.725E+01 -.418E+01 -.154E+01   -.137E-02 -.785E-03 0.286E-03
   0.166E-13 0.728E+02 -.135E+02   -.460E-15 -.834E+02 0.157E+02   0.000E+00 0.837E+01 -.154E+01   -.229E-15 0.161E-02 0.287E-03
   0.621E+02 -.365E+02 -.135E+02   -.712E+02 0.417E+02 0.157E+02   0.725E+01 -.418E+01 -.154E+01   0.137E-02 -.785E-03 0.286E-03
   0.957E-13 0.775E-01 0.284E+02   0.285E-13 -.899E-01 -.471E+02   0.000E+00 0.222E-01 0.168E+02   -.109E-13 0.607E-04 0.697E-02
 -----------------------------------------------------------------------------------------------
   0.394E-12 -.272E-01 -.121E+02   0.951E-16 -.555E-16 0.000E+00   0.000E+00 0.271E-01 0.121E+02   -.118E-13 0.971E-04 0.783E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81971      3.97286      4.19666         1.892476      1.091861      0.648786
      3.00000      2.55357      4.19653         0.000000     -2.193637      0.649298
      2.18029      3.97286      4.19666        -1.892476      1.091861      0.648786
      3.00000      3.50001      3.99885         0.000000      0.009915     -1.946871
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000073      0.001618


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.23897742 eV

  energy  without entropy=      -19.25057323  energy(sigma->0) =      -19.24284269

 d Force = 0.1111201E-01[ 0.109E-01, 0.113E-01]  d Energy = 0.1110875E-01 0.326E-05
 d Force = 0.3831308E+00[ 0.383E+00, 0.384E+00]  d Ewald  = 0.3831305E+00 0.267E-06


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


    POTLOK:  cpu time    0.1406: real time    0.1404


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.00170      0.00098     -0.57747
      0.00000     -0.00196     -0.57710
     -0.00170      0.00098     -0.57747
      0.00000      0.00000      0.00339

 NEB: forces: par spring, perp REAL, dneb     0.000029    4.261903    0.000000
 NEB: distance to prev, next image, angle between     0.340559    0.340553  179.567792
 NEB: projections on to tangent (spring, REAL)    -0.000029   -1.117729

 stress matrix after NEB project (eV)
      2.32780      0.00000      0.00000
      0.00000      2.27898     -0.00811
      0.00000     -0.00811     -0.50124
  FORCES: max atom, RMS     2.195831    2.130952
  FORCE total and by dimension    4.261903    2.195827
  Stress total and by dimension    3.296027    2.327802
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    7.9243111830662512E-003
 OPT: LBFGS, bound:            0
 OPT: LBFGS: positions in Cartesian coordinates
      3.83472225      3.98151908      4.19668436
      3.00000000      2.53617001      4.19656629
      2.16527775      3.98151908      4.19668436
      3.00000000      3.50008484      3.98344898
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.1094: real time    0.1109
    FEWALD:  cpu time    0.0000: real time    0.0005
    ORTHCH:  cpu time    0.0000: real time    0.0038
     LOOP+:  cpu time    1.3750: real time    1.4624


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


    POTLOK:  cpu time    0.1406: real time    0.1432
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0449
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0141
    MIXING:  cpu time    0.0000: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2098

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1191512E+00  (-0.1770168E+00)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3249255 magnetization 

 Broyden mixing:
  rms(total) = 0.58187E-01    rms(broyden)= 0.58031E-01
  rms(prec ) = 0.82608E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        63.39934947
  -Hartree energ DENC   =      -315.92800908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.25985181
  PAW double counting   =       646.82041629     -648.49620621
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.02311484
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.35812830 eV

  energy without entropy =      -19.36972411  energy(sigma->0) =      -19.36199357


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




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


    POTLOK:  cpu time    0.1406: real time    0.1332
    SETDIJ:  cpu time    0.0000: real time    0.0049
     EDDAV:  cpu time    0.0625: real time    0.0607
       DOS:  cpu time    0.0000: real time    0.0009
    CHARGE:  cpu time    0.0156: real time    0.0211
    MIXING:  cpu time    0.0000: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2263

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7845822E-02  (-0.4277707E-02)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3284935 magnetization 

 Broyden mixing:
  rms(total) = 0.26983E-01    rms(broyden)= 0.26953E-01
  rms(prec ) = 0.31497E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0626
  1.0626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        63.39934947
  -Hartree energ DENC   =      -314.69986110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.19032614
  PAW double counting   =       638.44456329     -640.10170768
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.19253687
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.35028248 eV

  energy without entropy =      -19.36187829  energy(sigma->0) =      -19.35414775


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




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


    POTLOK:  cpu time    0.1875: real time    0.1830
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0625: real time    0.0517
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0157
    MIXING:  cpu time    0.0000: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.2656: real time    0.2608

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5329086E-03  (-0.1895650E-03)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3291932 magnetization 

 Broyden mixing:
  rms(total) = 0.16320E-01    rms(broyden)= 0.16315E-01
  rms(prec ) = 0.17734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6386
  1.2312  2.0461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        63.39934947
  -Hartree energ DENC   =      -314.48728313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17754759
  PAW double counting   =       630.62308349     -632.27322064
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.39881062
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34974957 eV

  energy without entropy =      -19.36134538  energy(sigma->0) =      -19.35361484


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




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


    POTLOK:  cpu time    0.1562: real time    0.1495
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0625: real time    0.0674
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0160
    MIXING:  cpu time    0.0156: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.2500: real time    0.2415

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2067447E-04  (-0.5406790E-04)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3290245 magnetization 

 Broyden mixing:
  rms(total) = 0.33641E-02    rms(broyden)= 0.33639E-02
  rms(prec ) = 0.38454E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5833
  2.5272  1.1113  1.1113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        63.39934947
  -Hartree energ DENC   =      -314.49245969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17668410
  PAW double counting   =       622.05397916     -623.69944383
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.39742237
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34972889 eV

  energy without entropy =      -19.36132470  energy(sigma->0) =      -19.35359416


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




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


    POTLOK:  cpu time    0.1406: real time    0.1488
    SETDIJ:  cpu time    0.0156: real time    0.0058
     EDDAV:  cpu time    0.0781: real time    0.0814
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0136
    MIXING:  cpu time    0.0000: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.2500: real time    0.2557

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1938808E-04  (-0.8865575E-05)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3292304 magnetization 

 Broyden mixing:
  rms(total) = 0.11220E-02    rms(broyden)= 0.11203E-02
  rms(prec ) = 0.15678E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4899
  2.3283  1.6190  1.1943  0.8181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        63.39934947
  -Hartree energ DENC   =      -314.44930555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17423361
  PAW double counting   =       619.92541744     -621.56932884
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.43969869
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34974828 eV

  energy without entropy =      -19.36134409  energy(sigma->0) =      -19.35361355


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




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


    POTLOK:  cpu time    0.1406: real time    0.1351
    SETDIJ:  cpu time    0.0000: real time    0.0029
     EDDAV:  cpu time    0.0469: real time    0.0453
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0111
    MIXING:  cpu time    0.0156: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2001

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1096617E-04  (-0.5575848E-06)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3292300 magnetization 

 Broyden mixing:
  rms(total) = 0.49359E-03    rms(broyden)= 0.49331E-03
  rms(prec ) = 0.80975E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5139
  2.5321  1.8756  0.9979  0.9979  1.1659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        63.39934947
  -Hartree energ DENC   =      -314.45236602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17450580
  PAW double counting   =       620.04734434     -621.69144759
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.43672952
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34975925 eV

  energy without entropy =      -19.36135506  energy(sigma->0) =      -19.35362452


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




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


    POTLOK:  cpu time    0.1094: real time    0.1163
    SETDIJ:  cpu time    0.0156: real time    0.0035
     EDDAV:  cpu time    0.0312: real time    0.0440
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0115
    MIXING:  cpu time    0.0000: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1816

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1551797E-04  (-0.3561358E-06)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3291981 magnetization 

 Broyden mixing:
  rms(total) = 0.21808E-03    rms(broyden)= 0.21802E-03
  rms(prec ) = 0.42635E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5665
  2.5788  1.9752  1.8305  0.9630  0.9630  1.0883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        63.39934947
  -Hartree energ DENC   =      -314.45737263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17484755
  PAW double counting   =       619.83245586     -621.47657692
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.43206237
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34977476 eV

  energy without entropy =      -19.36137058  energy(sigma->0) =      -19.35364003


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




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


    POTLOK:  cpu time    0.1406: real time    0.1284
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0312: real time    0.0404
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0312: real time    0.0157
    MIXING:  cpu time    0.0000: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1948

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1427422E-04  (-0.1692322E-06)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3291974 magnetization 

 Broyden mixing:
  rms(total) = 0.12911E-03    rms(broyden)= 0.12909E-03
  rms(prec ) = 0.23228E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7496
  3.5752  2.5483  1.5360  1.5360  1.0356  1.0356  0.9807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        63.39934947
  -Hartree energ DENC   =      -314.45540955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17482334
  PAW double counting   =       619.92776487     -621.57195347
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.43394797
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34978904 eV

  energy without entropy =      -19.36138485  energy(sigma->0) =      -19.35365431


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




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


    POTLOK:  cpu time    0.1406: real time    0.1347
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0469: real time    0.0445
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0138
    MIXING:  cpu time    0.0000: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2048

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8602448E-05  (-0.1433219E-06)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3292045 magnetization 

 Broyden mixing:
  rms(total) = 0.10079E-03    rms(broyden)= 0.10078E-03
  rms(prec ) = 0.12410E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0655
  5.5876  2.5754  2.4583  1.7997  1.0196  1.0196  1.0318  1.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        63.39934947
  -Hartree energ DENC   =      -314.45194342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17469268
  PAW double counting   =       619.97831078     -621.62250893
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.43728250
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34979764 eV

  energy without entropy =      -19.36139345  energy(sigma->0) =      -19.35366291


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




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


    POTLOK:  cpu time    0.1250: real time    0.1323
    SETDIJ:  cpu time    0.0156: real time    0.0029
     EDDAV:  cpu time    0.0312: real time    0.0431
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0147
    MIXING:  cpu time    0.0156: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1990

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2394472E-05  (-0.3603555E-07)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3292050 magnetization 

 Broyden mixing:
  rms(total) = 0.31298E-04    rms(broyden)= 0.31294E-04
  rms(prec ) = 0.39754E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0720
  5.9130  2.7583  2.4689  1.9300  1.5199  1.0197  1.0197  1.0093  1.0093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        63.39934947
  -Hartree energ DENC   =      -314.45074674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17463208
  PAW double counting   =       619.93680702     -621.58096425
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.43846189
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34980004 eV

  energy without entropy =      -19.36139585  energy(sigma->0) =      -19.35366531


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




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


    POTLOK:  cpu time    0.1250: real time    0.1263
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0625: real time    0.0657
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1957

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2599857E-06  (-0.2820133E-08)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3292050 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        63.39934947
  -Hartree energ DENC   =      -314.45086905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17464640
  PAW double counting   =       619.93520695     -621.57937002
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.43834832
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34980030 eV

  energy without entropy =      -19.36139611  energy(sigma->0) =      -19.35366557


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.2708       2 -43.2666       3 -43.2708       4 -72.3978



 E-fermi :  -5.1980     XC(G=0):  -1.6811     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8373      2.00000
      2     -11.5079      2.00000
      3     -11.5076      2.00000
      4      -5.3664      2.00000
      5      -1.0666     -0.00000
      6       1.4536      0.00000
      7       1.6629      0.00000
      8       1.8033      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
 -2.363  -4.077   0.001   0.000   0.002
 -4.077  -6.947   0.004   0.002   0.007
  0.001   0.004  -0.327   0.001   0.003
  0.000   0.002   0.001  -0.329   0.002
  0.002   0.007   0.003   0.002  -0.323
 total augmentation occupancy for first ion, spin component:           1
  3.991  -0.791  -0.319  -0.133  -0.553
 -0.791   0.181   0.063   0.030   0.109
 -0.319   0.063   0.037   0.008   0.038
 -0.133   0.030   0.008   0.038   0.013
 -0.553   0.109   0.038   0.013   0.081


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


    CHARGE:  cpu time    0.0156: real time    0.0086
    FORLOC:  cpu time    0.0000: real time    0.0109
    FORNL :  cpu time    0.0156: real time    0.0096
    STRESS:  cpu time    0.0625: real time    0.0704
    FORCOR:  cpu time    0.1250: real time    0.1232
    FORHAR:  cpu time    0.0469: real time    0.0447
    MIXING:  cpu time    0.0000: real time    0.0054
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      85.77157    57.22428   -79.59653    -0.00000     0.03067     0.00000
  Hartree   138.09301   111.55591    64.80171    -0.00000     0.01652    -0.00000
  E(xc)     -31.05770   -31.05873   -31.44546     0.00000    -0.00005    -0.00000
  Local    -289.21664  -234.15471   -81.51215     0.00000    -0.04147     0.00000
  n-local   -23.43845   -23.42384   -25.35208    -0.00000     0.00035    -0.00000
  augment     1.19787     1.19875     2.03383     0.00000    -0.00048     0.00000
  Kinetic   118.82329   118.76922   149.82725    -0.00000    -0.01233     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.86005     0.79796    -0.55634     0.00000    -0.00679     0.00000
  in kB       4.10104     3.80497    -2.65286     0.00000    -0.03238     0.00000
  external pressure =        1.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.604E+02 -.355E+02 -.139E+02   0.681E+02 0.399E+02 0.159E+02   -.679E+01 -.391E+01 -.152E+01   -.206E-04 -.141E-04 0.149E-04
   0.154E-13 0.708E+02 -.139E+02   -.787E-16 -.798E+02 0.159E+02   0.000E+00 0.783E+01 -.152E+01   0.412E-15 0.206E-04 0.153E-04
   0.604E+02 -.355E+02 -.139E+02   -.681E+02 0.399E+02 0.159E+02   0.679E+01 -.391E+01 -.152E+01   0.206E-04 -.141E-04 0.149E-04
   0.958E-13 0.941E-01 0.285E+02   0.143E-13 -.116E+00 -.477E+02   0.000E+00 0.228E-01 0.178E+02   0.118E-13 -.228E-04 0.236E-04
 -----------------------------------------------------------------------------------------------
   0.167E-12 -.243E-01 -.133E+02   0.951E-16 -.555E-16 0.000E+00   0.000E+00 0.240E-01 0.133E+02   0.109E-13 -.304E-04 0.687E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.83472      3.98152      4.19668         0.948044      0.547751      0.475563
      3.00000      2.53617      4.19657         0.000000     -1.096635      0.474699
      2.16528      3.98152      4.19668        -0.948044      0.547751      0.475563
      3.00000      3.50008      3.98345         0.000000      0.001133     -1.425826
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000316      0.000844


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.34980030 eV

  energy  without entropy=      -19.36139611  energy(sigma->0) =      -19.35366557

 d Force = 0.1114825E+00[ 0.790E-01, 0.144E+00]  d Energy = 0.1108229E+00 0.660E-03
 d Force = 0.4950299E+01[ 0.486E+01, 0.504E+01]  d Ewald  = 0.4949711E+01 0.587E-03


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


    POTLOK:  cpu time    0.1094: real time    0.1126


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.02390      0.01375     -0.57613
      0.00000     -0.02750     -0.57578
     -0.02390      0.01375     -0.57613
      0.00000      0.00001      0.04848

 NEB: forces: par spring, perp REAL, dneb     0.005210    2.381400    0.000000
 NEB: distance to prev, next image, angle between     0.342432    0.341390  173.834206
 NEB: projections on to tangent (spring, REAL)    -0.005210   -0.799885

 stress matrix after NEB project (eV)
      0.86005      0.00000      0.00000
      0.00000      0.79796     -0.00679
      0.00000     -0.00679     -0.55634
  FORCES: max atom, RMS     1.387299    1.190703
  FORCE total and by dimension    2.381406    1.387299
  Stress total and by dimension    1.298471    0.860047
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    8.4347542270582741E-003
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.92734122      0.53428150     -0.01437661
     -0.00000000     -1.07733770     -0.01286319
     -0.92734122      0.53428150     -0.01437661
     -0.00000000      0.00877469     -0.55578622
 OPT: LBFGS, DeltaR:
      0.01501164      0.00866092      0.00002656
      0.00000000     -0.01740041      0.00003388
     -0.01501164      0.00866092      0.00002656
      0.00000000      0.00007857     -0.01539761
 OPT: LBFGS, itr, rho:            1   3.9019664842445811     
 OPT: LBFGS, bound:            1
 OPT: LBFGS: positions in Cartesian coordinates
      3.85129803      3.99109580      4.19700130
      3.00000000      2.51700021      4.19687226
      2.14870197      3.99109580      4.19700130
      3.00000000      3.50010119      3.95934720
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0938: real time    0.0886
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0033
     LOOP+:  cpu time    2.8281: real time    2.8553


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


    POTLOK:  cpu time    0.1406: real time    0.1433
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0625: real time    0.0506
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0169
    MIXING:  cpu time    0.0000: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2209

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6922485E-01  (-0.3574047E+00)
 number of electron       8.0000016 magnetization 
 augmentation part        0.3127922 magnetization 

 Broyden mixing:
  rms(total) = 0.70120E-01    rms(broyden)= 0.69818E-01
  rms(prec ) = 0.99495E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.77854267
  -Hartree energ DENC   =      -311.63513530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02831980
  PAW double counting   =       619.93778824     -621.58195512
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -95.55616946
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41902489 eV

  energy without entropy =      -19.43062070  energy(sigma->0) =      -19.42289016


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




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


    POTLOK:  cpu time    0.1406: real time    0.1395
    SETDIJ:  cpu time    0.0156: real time    0.0041
     EDDAV:  cpu time    0.0625: real time    0.0638
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0168
    MIXING:  cpu time    0.0000: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2284

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1061220E-01  (-0.7010834E-02)
 number of electron       8.0000016 magnetization 
 augmentation part        0.3170335 magnetization 

 Broyden mixing:
  rms(total) = 0.32779E-01    rms(broyden)= 0.32732E-01
  rms(prec ) = 0.38578E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9929
  0.9929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.77854267
  -Hartree energ DENC   =      -310.18667854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94649689
  PAW double counting   =       611.15356485     -612.77646890
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.93345393
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40841269 eV

  energy without entropy =      -19.42000850  energy(sigma->0) =      -19.41227796


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




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


    POTLOK:  cpu time    0.1250: real time    0.1317
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0625: real time    0.0475
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0130
    MIXING:  cpu time    0.0156: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1994

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8399740E-03  (-0.2115761E-03)
 number of electron       8.0000016 magnetization 
 augmentation part        0.3175270 magnetization 

 Broyden mixing:
  rms(total) = 0.20309E-01    rms(broyden)= 0.20304E-01
  rms(prec ) = 0.22490E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6377
  1.1516  2.1239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.77854267
  -Hartree energ DENC   =      -310.00389185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93510587
  PAW double counting   =       602.58714017     -604.20272591
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11132794
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40757271 eV

  energy without entropy =      -19.41916852  energy(sigma->0) =      -19.41143798


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




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


    POTLOK:  cpu time    0.1250: real time    0.1360
    SETDIJ:  cpu time    0.0156: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0513
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0161
    MIXING:  cpu time    0.0000: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2126

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3329680E-04  (-0.1088505E-03)
 number of electron       8.0000016 magnetization 
 augmentation part        0.3174327 magnetization 

 Broyden mixing:
  rms(total) = 0.38689E-02    rms(broyden)= 0.38682E-02
  rms(prec ) = 0.43201E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5532
  2.4423  1.1087  1.1087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.77854267
  -Hartree energ DENC   =      -309.96511709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93138738
  PAW double counting   =       591.87517516     -593.48420670
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15290511
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40753941 eV

  energy without entropy =      -19.41913523  energy(sigma->0) =      -19.41140469


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




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


    POTLOK:  cpu time    0.1406: real time    0.1271
    SETDIJ:  cpu time    0.0000: real time    0.0045
     EDDAV:  cpu time    0.0625: real time    0.0714
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0312: real time    0.0172
    MIXING:  cpu time    0.0000: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3917024E-04  (-0.1577836E-04)
 number of electron       8.0000016 magnetization 
 augmentation part        0.3176110 magnetization 

 Broyden mixing:
  rms(total) = 0.16635E-02    rms(broyden)= 0.16614E-02
  rms(prec ) = 0.22317E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4797
  2.2688  1.7620  1.1327  0.7553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.77854267
  -Hartree energ DENC   =      -309.93793557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92978550
  PAW double counting   =       589.78480022     -591.39242983
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17992584
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40757859 eV

  energy without entropy =      -19.41917440  energy(sigma->0) =      -19.41144386


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




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


    POTLOK:  cpu time    0.1406: real time    0.1372
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0625: real time    0.0644
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0180
    MIXING:  cpu time    0.0156: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2315

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1685468E-04  (-0.9140833E-06)
 number of electron       8.0000016 magnetization 
 augmentation part        0.3176273 magnetization 

 Broyden mixing:
  rms(total) = 0.76381E-03    rms(broyden)= 0.76343E-03
  rms(prec ) = 0.11812E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5069
  2.5015  1.8461  0.9957  1.0956  1.0956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.77854267
  -Hartree energ DENC   =      -309.93628008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92974765
  PAW double counting   =       589.71958560     -591.32730607
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18146949
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40759544 eV

  energy without entropy =      -19.41919125  energy(sigma->0) =      -19.41146071


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




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


    POTLOK:  cpu time    0.1562: real time    0.1918
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0469: real time    0.0438
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0134
    MIXING:  cpu time    0.0000: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2570

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2415134E-04  (-0.5597867E-06)
 number of electron       8.0000016 magnetization 
 augmentation part        0.3175929 magnetization 

 Broyden mixing:
  rms(total) = 0.28043E-03    rms(broyden)= 0.28037E-03
  rms(prec ) = 0.60427E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6276
  2.7090  2.1252  1.9286  0.9149  1.0440  1.0440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.77854267
  -Hartree energ DENC   =      -309.93979980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92997783
  PAW double counting   =       589.48394596     -591.09169541
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17817512
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40761959 eV

  energy without entropy =      -19.41921540  energy(sigma->0) =      -19.41148486


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




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


    POTLOK:  cpu time    0.1094: real time    0.1196
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0406
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0154
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1835

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2935457E-04  (-0.6340533E-06)
 number of electron       8.0000016 magnetization 
 augmentation part        0.3176037 magnetization 

 Broyden mixing:
  rms(total) = 0.23957E-03    rms(broyden)= 0.23956E-03
  rms(prec ) = 0.31804E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7731
  3.5670  2.6572  1.5964  1.5964  0.8854  1.0545  1.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.77854267
  -Hartree energ DENC   =      -309.93285996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92971169
  PAW double counting   =       589.60654023     -591.21439221
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18477563
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40764895 eV

  energy without entropy =      -19.41924476  energy(sigma->0) =      -19.41151422


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




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


    POTLOK:  cpu time    0.1250: real time    0.1232
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0625: real time    0.0645
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0153
    MIXING:  cpu time    0.0000: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2136

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1039285E-04  (-0.1849744E-06)
 number of electron       8.0000016 magnetization 
 augmentation part        0.3176003 magnetization 

 Broyden mixing:
  rms(total) = 0.17830E-03    rms(broyden)= 0.17830E-03
  rms(prec ) = 0.20235E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9816
  5.1888  2.4351  2.2226  2.0123  1.0194  1.0194  1.0581  0.8969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.77854267
  -Hartree energ DENC   =      -309.93244884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92973389
  PAW double counting   =       589.68326259     -591.29115808
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18517585
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40765934 eV

  energy without entropy =      -19.41925515  energy(sigma->0) =      -19.41152461


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




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


    POTLOK:  cpu time    0.1406: real time    0.1352
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0625: real time    0.0567
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0130
    MIXING:  cpu time    0.0000: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2166

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3153032E-05  (-0.4937699E-07)
 number of electron       8.0000016 magnetization 
 augmentation part        0.3176019 magnetization 

 Broyden mixing:
  rms(total) = 0.18826E-04    rms(broyden)= 0.18821E-04
  rms(prec ) = 0.36597E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1095
  6.2978  2.8900  2.4969  1.8376  1.4972  0.8935  1.0330  1.0330  1.0063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.77854267
  -Hartree energ DENC   =      -309.93097899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92965422
  PAW double counting   =       589.59410288     -591.20191868
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18664887
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40766249 eV

  energy without entropy =      -19.41925830  energy(sigma->0) =      -19.41152776


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




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


    POTLOK:  cpu time    0.1406: real time    0.1318
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0312: real time    0.0467
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1822

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6983744E-06  (-0.1032970E-07)
 number of electron       8.0000016 magnetization 
 augmentation part        0.3176019 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.77854267
  -Hartree energ DENC   =      -309.93069563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92964463
  PAW double counting   =       589.59648618     -591.20429642
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18692890
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40766319 eV

  energy without entropy =      -19.41925900  energy(sigma->0) =      -19.41152846


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0090       2 -43.0059       3 -43.0090       4 -72.4337



 E-fermi :  -5.2106     XC(G=0):  -1.6957     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6217      2.00000
      2     -11.2966      2.00000
      3     -11.2962      2.00000
      4      -5.3790      2.00000
      5      -1.1172     -0.00000
      6       1.4095      0.00000
      7       1.6492      0.00000
      8       1.7473      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
 -2.361  -4.072   0.001   0.000   0.002
 -4.072  -6.938   0.004   0.002   0.006
  0.001   0.004  -0.329   0.001   0.003
  0.000   0.002   0.001  -0.331   0.001
  0.002   0.006   0.003   0.001  -0.326
 total augmentation occupancy for first ion, spin component:           1
  3.888  -0.779  -0.294  -0.133  -0.510
 -0.779   0.178   0.059   0.030   0.103
 -0.294   0.059   0.032   0.007   0.033
 -0.133   0.030   0.007   0.034   0.013
 -0.510   0.103   0.033   0.013   0.071


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


    CHARGE:  cpu time    0.0156: real time    0.0106
    FORLOC:  cpu time    0.0000: real time    0.0094
    FORNL :  cpu time    0.0156: real time    0.0095
    STRESS:  cpu time    0.0469: real time    0.0645
    FORCOR:  cpu time    0.1250: real time    0.1236
    FORHAR:  cpu time    0.0469: real time    0.0460
    MIXING:  cpu time    0.0000: real time    0.0060
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      82.12864    53.63239   -77.98252    -0.00000     0.03638    -0.00000
  Hartree   136.43571   109.95998    63.53541    -0.00000     0.01930    -0.00000
  E(xc)     -30.79897   -30.80004   -31.18138    -0.00000    -0.00007     0.00000
  Local    -285.16663  -230.21135   -80.93475     0.00000    -0.04762    -0.00000
  n-local   -22.64177   -22.62458   -24.72901    -0.00000     0.00088    -0.00000
  augment     1.19038     1.18998     1.98383    -0.00000    -0.00061    -0.00000
  Kinetic   117.47798   117.40885   147.98347     0.00000    -0.01549    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.68756    -0.75769    -0.63785     0.00000    -0.00721     0.00000
  in kB      -3.27854    -3.61295    -3.04149     0.00000    -0.03440     0.00000
  external pressure =       -3.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.583E+02 -.343E+02 -.147E+02   0.646E+02 0.379E+02 0.165E+02   -.626E+01 -.361E+01 -.152E+01   0.279E-04 0.982E-05 0.255E-04
   0.143E-13 0.685E+02 -.147E+02   0.903E-15 -.757E+02 0.165E+02   0.000E+00 0.722E+01 -.152E+01   0.192E-14 -.385E-04 0.243E-04
   0.583E+02 -.343E+02 -.147E+02   -.646E+02 0.379E+02 0.165E+02   0.626E+01 -.361E+01 -.152E+01   -.279E-04 0.982E-05 0.255E-04
   0.969E-13 0.105E+00 0.292E+02   -.701E-14 -.129E+00 -.495E+02   0.000E+00 0.254E-01 0.195E+02   0.151E-13 -.576E-04 -.334E-03
 -----------------------------------------------------------------------------------------------
   0.566E-12 -.261E-01 -.149E+02   -.701E-14 -.555E-16 0.000E+00   0.000E+00 0.260E-01 0.149E+02   0.165E-13 -.764E-04 -.259E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.85130      3.99110      4.19700        -0.013228     -0.007041      0.278105
      3.00000      2.51700      4.19687         0.000000      0.012551      0.278013
      2.14870      3.99110      4.19700         0.013228     -0.007041      0.278105
      3.00000      3.50010      3.95935         0.000000      0.001531     -0.834224
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000170      0.000585


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.40766319 eV

  energy  without entropy=      -19.41925900  energy(sigma->0) =      -19.41152846

 d Force = 0.5865403E-01[ 0.196E-01, 0.978E-01]  d Energy = 0.5786289E-01 0.791E-03
 d Force = 0.5620946E+01[ 0.552E+01, 0.572E+01]  d Ewald  = 0.5620807E+01 0.139E-03


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


    POTLOK:  cpu time    0.1250: real time    0.1235


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.04719      0.02709     -0.57087
      0.00000     -0.05425     -0.57050
     -0.04719      0.02709     -0.57087
      0.00000      0.00007      0.11780

 NEB: forces: par spring, perp REAL, dneb     0.017513    0.771954    0.000000
 NEB: distance to prev, next image, angle between     0.348591    0.345088  165.473899
 NEB: projections on to tangent (spring, REAL)    -0.017513   -0.576717

 stress matrix after NEB project (eV)
     -0.68756      0.00000      0.00000
      0.00000     -0.75769     -0.00721
      0.00000     -0.00721     -0.63785
  FORCES: max atom, RMS     0.768349    0.386076
  FORCE total and by dimension    0.772152    0.768347
  Stress total and by dimension    1.205727    0.757688
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    1.0202426713098836E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.95387870      0.55056757      0.05885718
     -0.00000000     -1.10070458      0.05815098
     -0.95387870      0.55056757      0.05885718
     -0.00000000     -0.00043056     -0.61895156
 OPT: LBFGS, DeltaR:
      0.01657578      0.00957672      0.00031694
      0.00000000     -0.01916980      0.00030597
     -0.01657578      0.00957672      0.00031694
      0.00000000      0.00001635     -0.02410179
 OPT: LBFGS, itr, rho:            2   3.5176246579990376     
 OPT: LBFGS, bound:            2
 OPT: LBFGS: positions in Cartesian coordinates
      3.85330110      3.99225890      4.19653204
      3.00000000      2.51465164      4.19640360
      2.14669890      3.99225890      4.19653204
      3.00000000      3.50012357      3.94751148
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0625: real time    0.0570
    FEWALD:  cpu time    0.0000: real time    0.0004
    ORTHCH:  cpu time    0.0000: real time    0.0027
     LOOP+:  cpu time    2.7500: real time    2.8321


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


    POTLOK:  cpu time    0.1719: real time    0.1578
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0461
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0136
    MIXING:  cpu time    0.0000: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2264

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8547266E-02  (-0.6687620E-01)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3137752 magnetization 

 Broyden mixing:
  rms(total) = 0.18055E-01    rms(broyden)= 0.17759E-01
  rms(prec ) = 0.24498E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.68565224
  -Hartree energ DENC   =      -309.42012432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.90433254
  PAW double counting   =       589.60525534     -591.21308126
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.58782859
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41620976 eV

  energy without entropy =      -19.42780557  energy(sigma->0) =      -19.42007503


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




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


    POTLOK:  cpu time    0.1406: real time    0.1452
    SETDIJ:  cpu time    0.0000: real time    0.0027
     EDDAV:  cpu time    0.0625: real time    0.0493
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0157
    MIXING:  cpu time    0.0000: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2175

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4850367E-03  (-0.5269046E-03)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3145725 magnetization 

 Broyden mixing:
  rms(total) = 0.90860E-02    rms(broyden)= 0.90647E-02
  rms(prec ) = 0.11764E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1601
  1.1601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.68565224
  -Hartree energ DENC   =      -309.11451260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88690448
  PAW double counting   =       587.93923061     -589.54227057
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.88031317
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41572472 eV

  energy without entropy =      -19.42732053  energy(sigma->0) =      -19.41958999


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




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


    POTLOK:  cpu time    0.1406: real time    0.1424
    SETDIJ:  cpu time    0.0000: real time    0.0044
     EDDAV:  cpu time    0.0469: real time    0.0489
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0163
    MIXING:  cpu time    0.0156: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2161

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6633380E-04  (-0.4150578E-04)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3147895 magnetization 

 Broyden mixing:
  rms(total) = 0.52509E-02    rms(broyden)= 0.52482E-02
  rms(prec ) = 0.62364E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3966
  1.3966  1.3966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.68565224
  -Hartree energ DENC   =      -309.04503333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88274167
  PAW double counting   =       586.21239899     -587.81319697
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.94780527
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41565839 eV

  energy without entropy =      -19.42725420  energy(sigma->0) =      -19.41952366


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




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


    POTLOK:  cpu time    0.1406: real time    0.1526
    SETDIJ:  cpu time    0.0156: real time    0.0048
     EDDAV:  cpu time    0.0312: real time    0.0422
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0142
    MIXING:  cpu time    0.0156: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2188

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3658916E-05  (-0.1078943E-04)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3146647 magnetization 

 Broyden mixing:
  rms(total) = 0.21310E-02    rms(broyden)= 0.21309E-02
  rms(prec ) = 0.25258E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5920
  2.5454  1.1152  1.1152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.68565224
  -Hartree energ DENC   =      -309.06197799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88330653
  PAW double counting   =       584.57186032     -586.17172038
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.93236705
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41566205 eV

  energy without entropy =      -19.42725786  energy(sigma->0) =      -19.41952732


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




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


    POTLOK:  cpu time    0.1406: real time    0.1532
    SETDIJ:  cpu time    0.0000: real time    0.0031
     EDDAV:  cpu time    0.0938: real time    0.0824
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0132
    MIXING:  cpu time    0.0000: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.2500: real time    0.2562

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2532110E-05  (-0.2938055E-05)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3147412 magnetization 

 Broyden mixing:
  rms(total) = 0.61372E-03    rms(broyden)= 0.61315E-03
  rms(prec ) = 0.91046E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4455
  2.3468  1.3034  1.3034  0.8282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.68565224
  -Hartree energ DENC   =      -309.03596925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88172045
  PAW double counting   =       583.46145575     -585.06039309
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.95771496
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41566458 eV

  energy without entropy =      -19.42726039  energy(sigma->0) =      -19.41952985


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




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


    POTLOK:  cpu time    0.1406: real time    0.1373
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0469: real time    0.0482
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0125
    MIXING:  cpu time    0.0000: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2083

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3726205E-05  (-0.2036045E-06)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3147472 magnetization 

 Broyden mixing:
  rms(total) = 0.32949E-03    rms(broyden)= 0.32934E-03
  rms(prec ) = 0.56268E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4601
  2.5058  0.9306  0.9306  1.5188  1.4147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.68565224
  -Hartree energ DENC   =      -309.03656716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88175786
  PAW double counting   =       583.44467857     -585.04366627
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.95710783
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41566830 eV

  energy without entropy =      -19.42726411  energy(sigma->0) =      -19.41953357


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




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


    POTLOK:  cpu time    0.1406: real time    0.1376
    SETDIJ:  cpu time    0.0156: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0483
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0126
    MIXING:  cpu time    0.0156: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2080

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5828370E-05  (-0.1255373E-06)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3147333 magnetization 

 Broyden mixing:
  rms(total) = 0.15457E-03    rms(broyden)= 0.15454E-03
  rms(prec ) = 0.29494E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5241
  2.4715  2.0154  1.6362  1.1634  0.9291  0.9291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.68565224
  -Hartree energ DENC   =      -309.03742147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88179690
  PAW double counting   =       583.34175660     -584.94074439
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.95629830
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41567413 eV

  energy without entropy =      -19.42726994  energy(sigma->0) =      -19.41953940


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




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


    POTLOK:  cpu time    0.1406: real time    0.1432
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0625: real time    0.0603
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0088
    MIXING:  cpu time    0.0000: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2217

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6654589E-05  (-0.1128281E-06)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3147245 magnetization 

 Broyden mixing:
  rms(total) = 0.14587E-03    rms(broyden)= 0.14585E-03
  rms(prec ) = 0.21182E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8196
  4.2880  2.5013  1.6318  1.2244  1.1015  0.9950  0.9950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.68565224
  -Hartree energ DENC   =      -309.03824010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88187005
  PAW double counting   =       583.41584554     -585.01490332
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.95548948
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41568079 eV

  energy without entropy =      -19.42727660  energy(sigma->0) =      -19.41954606


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




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


    POTLOK:  cpu time    0.1250: real time    0.1331
    SETDIJ:  cpu time    0.0156: real time    0.0046
     EDDAV:  cpu time    0.0469: real time    0.0458
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0090
    MIXING:  cpu time    0.0156: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1989

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3218088E-05  (-0.8227725E-07)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3147343 magnetization 

 Broyden mixing:
  rms(total) = 0.71822E-04    rms(broyden)= 0.71806E-04
  rms(prec ) = 0.84663E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8765
  4.8106  2.5547  1.8494  1.8494  0.9995  0.9995  0.9746  0.9746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.68565224
  -Hartree energ DENC   =      -309.03524113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88172218
  PAW double counting   =       583.44207646     -585.04111513
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.95836290
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41568400 eV

  energy without entropy =      -19.42727982  energy(sigma->0) =      -19.41954928


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1328
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0625: real time    0.0555
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1910

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7885830E-06  (-0.1215537E-07)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3147343 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.68565224
  -Hartree energ DENC   =      -309.03532127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88172464
  PAW double counting   =       583.43017819     -585.02920606
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.95829681
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41568479 eV

  energy without entropy =      -19.42728060  energy(sigma->0) =      -19.41955006


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9604       2 -42.9569       3 -42.9604       4 -72.4458



 E-fermi :  -5.2307     XC(G=0):  -1.6979     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.5902      2.00000
      2     -11.2451      2.00000
      3     -11.2447      2.00000
      4      -5.3991      2.00000
      5      -1.1282     -0.00000
      6       1.4030      0.00000
      7       1.6456      0.00000
      8       1.7376      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
 -2.361  -4.071   0.001   0.001   0.002
 -4.071  -6.937   0.003   0.002   0.006
  0.001   0.003  -0.329   0.001   0.003
  0.001   0.002   0.001  -0.331   0.001
  0.002   0.006   0.003   0.001  -0.326
 total augmentation occupancy for first ion, spin component:           1
  3.866  -0.776  -0.289  -0.136  -0.501
 -0.776   0.178   0.058   0.031   0.101
 -0.289   0.058   0.032   0.008   0.032
 -0.136   0.031   0.008   0.034   0.013
 -0.501   0.101   0.032   0.013   0.069


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


    CHARGE:  cpu time    0.0156: real time    0.0109
    FORLOC:  cpu time    0.0000: real time    0.0068
    FORNL :  cpu time    0.0156: real time    0.0079
    STRESS:  cpu time    0.0625: real time    0.0678
    FORCOR:  cpu time    0.1250: real time    0.1229
    FORHAR:  cpu time    0.0312: real time    0.0383
    MIXING:  cpu time    0.0156: real time    0.0055
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      81.08701    52.59632   -76.99771    -0.00000     0.03927    -0.00000
  Hartree   136.03811   109.57522    63.42258    -0.00000     0.02019    -0.00000
  E(xc)     -30.75031   -30.75139   -31.12701     0.00000    -0.00008    -0.00000
  Local    -284.05442  -229.11853   -81.45571    -0.00000    -0.05023     0.00000
  n-local   -22.46485   -22.44672   -24.57524    -0.00000     0.00095    -0.00000
  augment     1.18822     1.18759     1.96624     0.00000    -0.00066    -0.00000
  Kinetic   117.31293   117.24033   147.42510    -0.00000    -0.01623     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.95622    -1.03009    -0.65467     0.00000    -0.00678     0.00000
  in kB      -4.55964    -4.91185    -3.12172     0.00000    -0.03233     0.00000
  external pressure =       -4.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.578E+02 -.340E+02 -.152E+02   0.638E+02 0.375E+02 0.170E+02   -.615E+01 -.355E+01 -.156E+01   0.329E-04 0.244E-04 0.646E-04
   0.145E-13 0.679E+02 -.152E+02   0.496E-15 -.748E+02 0.170E+02   0.000E+00 0.709E+01 -.156E+01   0.527E-16 -.445E-04 0.690E-04
   0.578E+02 -.340E+02 -.152E+02   -.638E+02 0.375E+02 0.170E+02   0.615E+01 -.355E+01 -.156E+01   -.329E-04 0.244E-04 0.646E-04
   0.967E-13 0.111E+00 0.301E+02   0.143E-13 -.136E+00 -.511E+02   0.000E+00 0.245E-01 0.203E+02   0.667E-14 0.505E-04 0.439E-03
 -----------------------------------------------------------------------------------------------
   -.881E-13 -.243E-01 -.156E+02   0.951E-16 -.555E-16 0.000E+00   0.000E+00 0.242E-01 0.156E+02   0.693E-14 0.547E-04 0.638E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.85330      3.99226      4.19653        -0.177825     -0.101925      0.236848
      3.00000      2.51465      4.19640         0.000000      0.204726      0.236328
      2.14670      3.99226      4.19653         0.177825     -0.101925      0.236848
      3.00000      3.50012      3.94751         0.000000     -0.000875     -0.710025
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000078      0.000359


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.41568479 eV

  energy  without entropy=      -19.42728060  energy(sigma->0) =      -19.41955006

 d Force = 0.8011903E-02[ 0.664E-02, 0.938E-02]  d Energy = 0.8021604E-02-0.970E-05
 d Force = 0.1092819E+01[ 0.110E+01, 0.109E+01]  d Ewald  = 0.1092890E+01-0.711E-04


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


    POTLOK:  cpu time    0.1094: real time    0.1164


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.05430      0.03112     -0.56737
      0.00000     -0.06240     -0.56700
     -0.05430      0.03112     -0.56737
      0.00000      0.00015      0.15153

 NEB: forces: par spring, perp REAL, dneb     0.026708    0.704950    0.000000
 NEB: distance to prev, next image, angle between     0.351732    0.346390  161.930085
 NEB: projections on to tangent (spring, REAL)    -0.026708   -0.548781

 stress matrix after NEB project (eV)
     -0.95622      0.00000      0.00000
      0.00000     -1.03009     -0.00678
      0.00000     -0.00678     -0.65467
  FORCES: max atom, RMS     0.630915    0.352728
  FORCE total and by dimension    0.705456    0.630915
  Stress total and by dimension    1.550524    1.030086
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    2.0432028231214719E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.16263524      0.09378318      0.01823248
     -0.00000000     -0.18993474      0.01867574
     -0.16263524      0.09378318      0.01823248
     -0.00000000      0.00236839     -0.13743243
 OPT: LBFGS, DeltaR:
      0.00200307      0.00116310     -0.00046926
      0.00000000     -0.00234858     -0.00046866
     -0.00200307      0.00116310     -0.00046926
      0.00000000      0.00002238     -0.01183572
 OPT: LBFGS, itr, rho:            3   103.19985606228667     
 OPT: LBFGS, bound:            3
 OPT: LBFGS: positions in Cartesian coordinates
      3.85212856      3.99160883      4.19406697
      3.00000000      2.51597726      4.19392241
      2.14787144      3.99160883      4.19406697
      3.00000000      3.50009807      3.91439803
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0625: real time    0.0553
    FEWALD:  cpu time    0.0000: real time    0.0003
    ORTHCH:  cpu time    0.0000: real time    0.0027
     LOOP+:  cpu time    2.6094: real time    2.6045


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


    POTLOK:  cpu time    0.1562: real time    0.1589
    SETDIJ:  cpu time    0.0156: real time    0.0036
     EDDAV:  cpu time    0.0312: real time    0.0443
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0111
    MIXING:  cpu time    0.0156: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2235

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2168997E-01  (-0.4938697E+00)
 number of electron       8.0000037 magnetization 
 augmentation part        0.3073126 magnetization 

 Broyden mixing:
  rms(total) = 0.40484E-01    rms(broyden)= 0.39478E-01
  rms(prec ) = 0.52707E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.33508988
  -Hartree energ DENC   =      -308.51142949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85908907
  PAW double counting   =       583.42051210     -585.01953592
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.13068389
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43737397 eV

  energy without entropy =      -19.44896978  energy(sigma->0) =      -19.44123924


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




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


    POTLOK:  cpu time    0.1250: real time    0.1378
    SETDIJ:  cpu time    0.0156: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0504
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0136
    MIXING:  cpu time    0.0000: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2121

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1459609E-02  (-0.2413160E-02)
 number of electron       8.0000037 magnetization 
 augmentation part        0.3094813 magnetization 

 Broyden mixing:
  rms(total) = 0.20961E-01    rms(broyden)= 0.20883E-01
  rms(prec ) = 0.27392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3010
  1.3010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.33508988
  -Hartree energ DENC   =      -308.00430123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83042023
  PAW double counting   =       580.06306142     -581.65285712
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.61691182
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43591436 eV

  energy without entropy =      -19.44751017  energy(sigma->0) =      -19.43977963


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




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


    POTLOK:  cpu time    0.1406: real time    0.1411
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0625: real time    0.0610
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0115
    MIXING:  cpu time    0.0000: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2226

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4840587E-03  (-0.1394364E-03)
 number of electron       8.0000037 magnetization 
 augmentation part        0.3095571 magnetization 

 Broyden mixing:
  rms(total) = 0.98665E-02    rms(broyden)= 0.98594E-02
  rms(prec ) = 0.12703E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5994
  1.0210  2.1778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.33508988
  -Hartree energ DENC   =      -307.94845038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82615866
  PAW double counting   =       577.89514882     -579.48138577
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.67157580
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43543030 eV

  energy without entropy =      -19.44702612  energy(sigma->0) =      -19.43929558


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




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


    POTLOK:  cpu time    0.1406: real time    0.1396
    SETDIJ:  cpu time    0.0156: real time    0.0041
     EDDAV:  cpu time    0.0312: real time    0.0420
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0141
    MIXING:  cpu time    0.0000: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2050

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5120940E-04  (-0.7228231E-04)
 number of electron       8.0000037 magnetization 
 augmentation part        0.3093680 magnetization 

 Broyden mixing:
  rms(total) = 0.24227E-02    rms(broyden)= 0.24221E-02
  rms(prec ) = 0.34264E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5485
  2.3692  1.1382  1.1382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.33508988
  -Hartree energ DENC   =      -307.94169042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82459617
  PAW double counting   =       575.69477150     -577.27850853
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.67932440
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43548151 eV

  energy without entropy =      -19.44707733  energy(sigma->0) =      -19.43934678


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




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


    POTLOK:  cpu time    0.1562: real time    0.1421
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0781: real time    0.0768
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0150
    MIXING:  cpu time    0.0000: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.2500: real time    0.2435

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3711798E-04  (-0.8652509E-05)
 number of electron       8.0000037 magnetization 
 augmentation part        0.3095281 magnetization 

 Broyden mixing:
  rms(total) = 0.14208E-02    rms(broyden)= 0.14185E-02
  rms(prec ) = 0.21863E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4736
  2.3598  1.7207  1.1172  0.6968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.33508988
  -Hartree energ DENC   =      -307.91164528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82281026
  PAW double counting   =       575.07267249     -576.65568161
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.70834865
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43551863 eV

  energy without entropy =      -19.44711444  energy(sigma->0) =      -19.43938390


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




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


    POTLOK:  cpu time    0.1406: real time    0.1349
    SETDIJ:  cpu time    0.0000: real time    0.0023
     EDDAV:  cpu time    0.0469: real time    0.0477
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0138
    MIXING:  cpu time    0.0000: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2054

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3494534E-04  (-0.6621275E-06)
 number of electron       8.0000037 magnetization 
 augmentation part        0.3095412 magnetization 

 Broyden mixing:
  rms(total) = 0.63325E-03    rms(broyden)= 0.63279E-03
  rms(prec ) = 0.12834E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5010
  2.5091  1.9310  0.9877  1.0385  1.0385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.33508988
  -Hartree energ DENC   =      -307.90528883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82240229
  PAW double counting   =       574.82411433     -576.40704843
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.71440711
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43555358 eV

  energy without entropy =      -19.44714939  energy(sigma->0) =      -19.43941885


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




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


    POTLOK:  cpu time    0.1562: real time    0.1502
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0625: real time    0.0541
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0150
    MIXING:  cpu time    0.0156: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2309

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4318129E-04  (-0.1033783E-05)
 number of electron       8.0000037 magnetization 
 augmentation part        0.3094817 magnetization 

 Broyden mixing:
  rms(total) = 0.31147E-03    rms(broyden)= 0.31132E-03
  rms(prec ) = 0.72929E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6269
  2.7442  2.3091  1.8512  0.9310  0.9631  0.9631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.33508988
  -Hartree energ DENC   =      -307.91141672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82271752
  PAW double counting   =       574.75284237     -576.33590722
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.70850687
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43559676 eV

  energy without entropy =      -19.44719257  energy(sigma->0) =      -19.43946203


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




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


    POTLOK:  cpu time    0.1562: real time    0.1502
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0625: real time    0.0586
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0156
    MIXING:  cpu time    0.0000: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2343

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4859217E-04  (-0.1203403E-05)
 number of electron       8.0000037 magnetization 
 augmentation part        0.3094925 magnetization 

 Broyden mixing:
  rms(total) = 0.26068E-03    rms(broyden)= 0.26067E-03
  rms(prec ) = 0.34650E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8559
  4.3915  2.5746  1.7090  1.4117  0.8702  1.0174  1.0174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.33508988
  -Hartree energ DENC   =      -307.90369979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82232862
  PAW double counting   =       574.80508538     -576.38823114
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.71580258
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43564535 eV

  energy without entropy =      -19.44724116  energy(sigma->0) =      -19.43951062


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




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


    POTLOK:  cpu time    0.1250: real time    0.1291
    SETDIJ:  cpu time    0.0156: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0486
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0098
    MIXING:  cpu time    0.0000: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1956

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1289841E-04  (-0.2157958E-06)
 number of electron       8.0000037 magnetization 
 augmentation part        0.3095051 magnetization 

 Broyden mixing:
  rms(total) = 0.14579E-03    rms(broyden)= 0.14577E-03
  rms(prec ) = 0.19023E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0818
  5.7669  2.6634  2.3453  1.9417  1.0214  1.0214  0.9977  0.8964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.33508988
  -Hartree energ DENC   =      -307.90132621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82220728
  PAW double counting   =       574.83718905     -576.42033013
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.71807240
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43565825 eV

  energy without entropy =      -19.44725406  energy(sigma->0) =      -19.43952352


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1203
    SETDIJ:  cpu time    0.0156: real time    0.0041
     EDDAV:  cpu time    0.0312: real time    0.0436
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0126
    MIXING:  cpu time    0.0000: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1861

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7400053E-05  (-0.1975616E-06)
 number of electron       8.0000037 magnetization 
 augmentation part        0.3095007 magnetization 

 Broyden mixing:
  rms(total) = 0.39647E-04    rms(broyden)= 0.39642E-04
  rms(prec ) = 0.51967E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1124
  6.2671  2.8310  2.6758  1.8663  1.0234  1.0234  0.9031  0.9670  1.4549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.33508988
  -Hartree energ DENC   =      -307.90258655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82226181
  PAW double counting   =       574.83559673     -576.41870331
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.71690849
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43566565 eV

  energy without entropy =      -19.44726146  energy(sigma->0) =      -19.43953092


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1094
    SETDIJ:  cpu time    0.0156: real time    0.0034
     EDDAV:  cpu time    0.0469: real time    0.0577
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1706

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5548239E-06  (-0.8522713E-08)
 number of electron       8.0000037 magnetization 
 augmentation part        0.3095007 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.33508988
  -Hartree energ DENC   =      -307.90242992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82225051
  PAW double counting   =       574.82902567     -576.41212625
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.71706037
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43566620 eV

  energy without entropy =      -19.44726202  energy(sigma->0) =      -19.43953147


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.8980       2 -42.8953       3 -42.8980       4 -72.4724



 E-fermi :  -5.3047     XC(G=0):  -1.6987     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.5806      2.00000
      2     -11.1531      2.00000
      3     -11.1517      2.00000
      4      -5.4731      2.00000
      5      -1.1420     -0.00000
      6       1.4021      0.00000
      7       1.6388      0.00000
      8       1.7302      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
 -2.360  -4.070   0.001   0.001   0.002
 -4.070  -6.934   0.003   0.002   0.006
  0.001   0.003  -0.330   0.001   0.003
  0.001   0.002   0.001  -0.331   0.002
  0.002   0.006   0.003   0.002  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.838  -0.772  -0.280  -0.149  -0.486
 -0.772   0.178   0.057   0.034   0.099
 -0.280   0.057   0.030   0.008   0.031
 -0.149   0.034   0.008   0.033   0.014
 -0.486   0.099   0.031   0.014   0.066


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


    CHARGE:  cpu time    0.0156: real time    0.0074
    FORLOC:  cpu time    0.0156: real time    0.0108
    FORNL :  cpu time    0.0000: real time    0.0066
    STRESS:  cpu time    0.0469: real time    0.0488
    FORCOR:  cpu time    0.1094: real time    0.1121
    FORHAR:  cpu time    0.0469: real time    0.0370
    MIXING:  cpu time    0.0000: real time    0.0034
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      78.85481    50.39502   -73.91477     0.00000     0.04364     0.00000
  Hartree   135.34211   108.89839    63.66211    -0.00000     0.02278    -0.00000
  E(xc)     -30.69501   -30.69602   -31.05175    -0.00000    -0.00008    -0.00000
  Local    -281.79132  -226.89851   -83.87521     0.00000    -0.05628    -0.00000
  n-local   -22.18799   -22.16911   -24.30201    -0.00000     0.00130    -0.00000
  augment     1.18466     1.18400     1.92022     0.00000    -0.00070    -0.00000
  Kinetic   117.37476   117.29348   146.18551     0.00000    -0.01805    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.23089    -1.30565    -0.68882     0.00000    -0.00738     0.00000
  in kB      -5.86934    -6.22584    -3.28455     0.00000    -0.03521     0.00000
  external pressure =       -5.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.570E+02 -.335E+02 -.169E+02   0.626E+02 0.368E+02 0.188E+02   -.598E+01 -.345E+01 -.172E+01   0.986E-05 0.870E-05 -.132E-04
   0.149E-13 0.669E+02 -.168E+02   0.561E-16 -.734E+02 0.187E+02   0.000E+00 0.690E+01 -.171E+01   0.116E-14 -.196E-04 -.115E-04
   0.570E+02 -.335E+02 -.169E+02   -.626E+02 0.368E+02 0.188E+02   0.598E+01 -.345E+01 -.172E+01   -.986E-05 0.870E-05 -.132E-04
   0.932E-13 0.114E+00 0.334E+02   0.720E-14 -.135E+00 -.562E+02   0.000E+00 0.225E-01 0.224E+02   0.142E-13 -.387E-05 -.380E-03
 -----------------------------------------------------------------------------------------------
   0.107E-12 -.228E-01 -.172E+02   -.701E-14 -.555E-16 0.000E+00   0.000E+00 0.226E-01 0.172E+02   0.156E-13 -.602E-05 -.418E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.85213      3.99161      4.19407        -0.348977     -0.200662      0.166790
      3.00000      2.51598      4.19392         0.000000      0.400622      0.167111
      2.14787      3.99161      4.19407         0.348977     -0.200662      0.166790
      3.00000      3.50010      3.91440         0.000000      0.000702     -0.500690
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000236     -0.000015


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.43566620 eV

  energy  without entropy=      -19.44726202  energy(sigma->0) =      -19.43953147

 d Force = 0.1976560E-01[ 0.170E-01, 0.226E-01]  d Energy = 0.1998141E-01-0.216E-03
 d Force = 0.1349696E+01[ 0.143E+01, 0.127E+01]  d Ewald  = 0.1350562E+01-0.866E-03


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


    POTLOK:  cpu time    0.1094: real time    0.1108


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.07112      0.04067     -0.55398
      0.00000     -0.08154     -0.55357
     -0.07112      0.04067     -0.55398
      0.00000      0.00020      0.24436

 NEB: forces: par spring, perp REAL, dneb     0.057471    0.755365    0.000000
 NEB: distance to prev, next image, angle between     0.361810    0.350315  152.049391
 NEB: projections on to tangent (spring, REAL)    -0.057471   -0.498274

 stress matrix after NEB project (eV)
     -1.23089      0.00000      0.00000
      0.00000     -1.30565     -0.00738
      0.00000     -0.00738     -0.68882
  FORCES: max atom, RMS     0.392978    0.378774
  FORCE total and by dimension    0.757548    0.392977
  Stress total and by dimension    1.922077    1.305649
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    6.3797265923273450E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.16815123      0.09705895      0.01804413
     -0.00000000     -0.19252974      0.01721412
     -0.16815123      0.09705895      0.01804413
     -0.00000000     -0.00158816     -0.23793782
 OPT: LBFGS, DeltaR:
     -0.00117254     -0.00065006     -0.00246507
      0.00000000      0.00132562     -0.00248119
      0.00117254     -0.00065006     -0.00246507
      0.00000000     -0.00002550     -0.03311345
 OPT: LBFGS, itr, rho:            4   54.609866555697138     
 OPT: LBFGS, bound:            4
 OPT: LBFGS: positions in Cartesian coordinates
      3.83928279      3.98426973      4.18526652
      3.00000000      2.53027460      4.18523635
      2.16071721      3.98426973      4.18526652
      3.00000000      3.50047895      3.83160648
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0273
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0024
     LOOP+:  cpu time    2.7031: real time    2.7026


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


    POTLOK:  cpu time    0.1250: real time    0.1272
    SETDIJ:  cpu time    0.0156: real time    0.0048
     EDDAV:  cpu time    0.0312: real time    0.0329
       DOS:  cpu time    0.0000: real time    0.0007
    CHARGE:  cpu time    0.0000: real time    0.0096
    MIXING:  cpu time    0.0156: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1800

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3628679E-01  (-0.2934366E+01)
 number of electron       8.0000020 magnetization 
 augmentation part        0.2915814 magnetization 

 Broyden mixing:
  rms(total) = 0.98147E-01    rms(broyden)= 0.95947E-01
  rms(prec ) = 0.12458E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.82644044
  -Hartree energ DENC   =      -307.59637898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82113488
  PAW double counting   =       574.82844930     -576.41155862
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -95.54962374
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47195244 eV

  energy without entropy =      -19.48354825  energy(sigma->0) =      -19.47581771


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




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


    POTLOK:  cpu time    0.1094: real time    0.1125
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0625: real time    0.0533
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0125
    MIXING:  cpu time    0.0156: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1875

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5099742E-02  (-0.2369683E-01)
 number of electron       8.0000021 magnetization 
 augmentation part        0.3011671 magnetization 

 Broyden mixing:
  rms(total) = 0.54341E-01    rms(broyden)= 0.54136E-01
  rms(prec ) = 0.72453E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0456
  1.0456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.82644044
  -Hartree energ DENC   =      -306.45919633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75638599
  PAW double counting   =       569.00842807     -570.56965585
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.64903878
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47705218 eV

  energy without entropy =      -19.48864799  energy(sigma->0) =      -19.48091745


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




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


    POTLOK:  cpu time    0.1094: real time    0.1258
    SETDIJ:  cpu time    0.0000: real time    0.0054
     EDDAV:  cpu time    0.0938: real time    0.0930
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0162
    MIXING:  cpu time    0.0156: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2471

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3566482E-02  (-0.9974193E-03)
 number of electron       8.0000021 magnetization 
 augmentation part        0.2991718 magnetization 

 Broyden mixing:
  rms(total) = 0.29981E-01    rms(broyden)= 0.29971E-01
  rms(prec ) = 0.38748E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5977
  0.8221  2.3734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.82644044
  -Hartree energ DENC   =      -306.75283345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76935508
  PAW double counting   =       567.55371431     -569.11391070
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.36583566
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47348570 eV

  energy without entropy =      -19.48508151  energy(sigma->0) =      -19.47735097


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




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


    POTLOK:  cpu time    0.1250: real time    0.1308
    SETDIJ:  cpu time    0.0000: real time    0.0052
     EDDAV:  cpu time    0.0625: real time    0.0542
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0152
    MIXING:  cpu time    0.0000: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2099

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4978640E-03  (-0.7620624E-03)
 number of electron       8.0000021 magnetization 
 augmentation part        0.2982561 magnetization 

 Broyden mixing:
  rms(total) = 0.71288E-02    rms(broyden)= 0.71275E-02
  rms(prec ) = 0.10913E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6623
  2.3607  0.8833  1.7430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.82644044
  -Hartree energ DENC   =      -306.73568918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76400933
  PAW double counting   =       564.05335602     -565.60680158
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.38488287
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47398356 eV

  energy without entropy =      -19.48557937  energy(sigma->0) =      -19.47784883


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




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


    POTLOK:  cpu time    0.1406: real time    0.1369
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0406
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0135
    MIXING:  cpu time    0.0156: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1999

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2668676E-03  (-0.2095722E-03)
 number of electron       8.0000021 magnetization 
 augmentation part        0.2994139 magnetization 

 Broyden mixing:
  rms(total) = 0.45104E-02    rms(broyden)= 0.45009E-02
  rms(prec ) = 0.66995E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3723
  2.3789  1.6515  0.8710  0.5878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.82644044
  -Hartree energ DENC   =      -306.51396539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75172349
  PAW double counting   =       563.13149054     -564.68188174
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.59764204
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47425043 eV

  energy without entropy =      -19.48584624  energy(sigma->0) =      -19.47811570


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




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


    POTLOK:  cpu time    0.1250: real time    0.1266
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0625: real time    0.0591
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0098
    MIXING:  cpu time    0.0000: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2056

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4126752E-04  (-0.7774543E-05)
 number of electron       8.0000021 magnetization 
 augmentation part        0.2992062 magnetization 

 Broyden mixing:
  rms(total) = 0.32940E-02    rms(broyden)= 0.32937E-02
  rms(prec ) = 0.48188E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3786
  2.4093  1.9568  0.8739  0.8265  0.8265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.82644044
  -Hartree energ DENC   =      -306.54538754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75334468
  PAW double counting   =       563.04917771     -564.60002077
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.56743049
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47429170 eV

  energy without entropy =      -19.48588751  energy(sigma->0) =      -19.47815697


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




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


    POTLOK:  cpu time    0.1250: real time    0.1182
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0312: real time    0.0408
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0102
    MIXING:  cpu time    0.0000: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1765

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1647581E-03  (-0.2845362E-05)
 number of electron       8.0000021 magnetization 
 augmentation part        0.2991368 magnetization 

 Broyden mixing:
  rms(total) = 0.17069E-02    rms(broyden)= 0.17069E-02
  rms(prec ) = 0.29208E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4706
  2.4997  2.0845  1.2234  1.2234  0.8421  0.9509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.82644044
  -Hartree energ DENC   =      -306.54924018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75340450
  PAW double counting   =       562.39115864     -563.94206066
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.56374347
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47445646 eV

  energy without entropy =      -19.48605227  energy(sigma->0) =      -19.47832173


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




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


    POTLOK:  cpu time    0.1094: real time    0.1087
    SETDIJ:  cpu time    0.0000: real time    0.0022
     EDDAV:  cpu time    0.0469: real time    0.0497
       DOS:  cpu time    0.0156: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0118
    MIXING:  cpu time    0.0156: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1780

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1177931E-03  (-0.4860478E-05)
 number of electron       8.0000021 magnetization 
 augmentation part        0.2989781 magnetization 

 Broyden mixing:
  rms(total) = 0.66054E-03    rms(broyden)= 0.65972E-03
  rms(prec ) = 0.13536E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7225
  3.7609  2.4925  1.6732  0.9267  0.9267  1.1388  1.1388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.82644044
  -Hartree energ DENC   =      -306.56747540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75432373
  PAW double counting   =       562.14435009     -563.69560058
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.54619680
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47457425 eV

  energy without entropy =      -19.48617006  energy(sigma->0) =      -19.47843952


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




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


    POTLOK:  cpu time    0.1094: real time    0.1106
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0312: real time    0.0335
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0096
    MIXING:  cpu time    0.0000: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1630

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1748838E-03  (-0.5752939E-05)
 number of electron       8.0000021 magnetization 
 augmentation part        0.2989913 magnetization 

 Broyden mixing:
  rms(total) = 0.54579E-03    rms(broyden)= 0.54575E-03
  rms(prec ) = 0.65106E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7638
  4.5497  2.5227  1.8685  1.2233  1.2233  0.9833  0.8698  0.8698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.82644044
  -Hartree energ DENC   =      -306.55262114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75352683
  PAW double counting   =       562.20427815     -563.75578474
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.56017295
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47474913 eV

  energy without entropy =      -19.48634494  energy(sigma->0) =      -19.47861440


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




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


    POTLOK:  cpu time    0.1094: real time    0.1065
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0469: real time    0.0511
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0090
    MIXING:  cpu time    0.0000: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1740

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2406988E-04  (-0.3879040E-06)
 number of electron       8.0000021 magnetization 
 augmentation part        0.2989840 magnetization 

 Broyden mixing:
  rms(total) = 0.23785E-03    rms(broyden)= 0.23783E-03
  rms(prec ) = 0.30465E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0223
  5.9233  2.7748  2.4982  1.9355  1.1075  1.1075  1.0643  0.8949  0.8949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.82644044
  -Hartree energ DENC   =      -306.55472928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75363220
  PAW double counting   =       562.39553598     -563.94710341
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.55813340
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47477320 eV

  energy without entropy =      -19.48636901  energy(sigma->0) =      -19.47863847


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1023
    SETDIJ:  cpu time    0.0000: real time    0.0029
     EDDAV:  cpu time    0.0312: real time    0.0314
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0111
    MIXING:  cpu time    0.0000: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1532

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1730025E-04  (-0.5033992E-06)
 number of electron       8.0000021 magnetization 
 augmentation part        0.2989901 magnetization 

 Broyden mixing:
  rms(total) = 0.21898E-03    rms(broyden)= 0.21898E-03
  rms(prec ) = 0.22723E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0100
  6.2775  3.1445  2.5232  1.9404  1.1738  1.1738  0.9994  0.9994  0.9342  0.9342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.82644044
  -Hartree energ DENC   =      -306.55560183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75363973
  PAW double counting   =       562.54786120     -564.09940320
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.55731111
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47479050 eV

  energy without entropy =      -19.48638631  energy(sigma->0) =      -19.47865577


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1120
    SETDIJ:  cpu time    0.0000: real time    0.0031
     EDDAV:  cpu time    0.0625: real time    0.0507
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8058290E-06  (-0.1036329E-07)
 number of electron       8.0000021 magnetization 
 augmentation part        0.2989901 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.82644044
  -Hartree energ DENC   =      -306.55498948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75360074
  PAW double counting   =       562.49334599     -564.04486002
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.55791326
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47479131 eV

  energy without entropy =      -19.48638712  energy(sigma->0) =      -19.47865658


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.8256       2 -42.8133       3 -42.8256       4 -72.5354



 E-fermi :  -5.5402     XC(G=0):  -1.6919     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6529      2.00000
      2     -10.9607      2.00000
      3     -10.9568      2.00000
      4      -5.7086      2.00000
      5      -1.1579     -0.00000
      6       1.4249      0.00000
      7       1.6302      0.00000
      8       1.7299      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
 -2.359  -4.069   0.001   0.001   0.002
 -4.069  -6.931   0.003   0.002   0.006
  0.001   0.003  -0.331   0.001   0.002
  0.001   0.002   0.001  -0.332   0.002
  0.002   0.006   0.002   0.002  -0.328
 total augmentation occupancy for first ion, spin component:           1
  3.806  -0.766  -0.266  -0.184  -0.463
 -0.766   0.178   0.054   0.041   0.094
 -0.266   0.054   0.029   0.010   0.028
 -0.184   0.041   0.010   0.033   0.017
 -0.463   0.094   0.028   0.017   0.061


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


    CHARGE:  cpu time    0.0000: real time    0.0092
    FORLOC:  cpu time    0.0156: real time    0.0091
    FORNL :  cpu time    0.0156: real time    0.0113
    STRESS:  cpu time    0.0469: real time    0.0526
    FORCOR:  cpu time    0.0938: real time    0.0972
    FORHAR:  cpu time    0.0469: real time    0.0389
    MIXING:  cpu time    0.0000: real time    0.0065
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      73.64090    45.10430   -64.91878    -0.00000     0.07331    -0.00000
  Hartree   133.94497   107.52594    65.08624    -0.00000     0.02380    -0.00000
  E(xc)     -30.64532   -30.64640   -30.93940     0.00000    -0.00017     0.00000
  Local    -276.65056  -221.74362   -91.92064     0.00000    -0.07348    -0.00000
  n-local   -21.71364   -21.68715   -23.77092    -0.00000    -0.00057    -0.00000
  augment     1.17992     1.17954     1.81734     0.00000    -0.00090    -0.00000
  Kinetic   118.23386   118.14574   143.14046    -0.00000    -0.01535    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.32279    -1.43456    -0.81861     0.00000     0.00665     0.00000
  in kB      -6.30755    -6.84053    -3.90344     0.00000     0.03169     0.00000
  external pressure =       -5.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.553E+02 -.325E+02 -.210E+02   0.606E+02 0.356E+02 0.231E+02   -.569E+01 -.328E+01 -.215E+01   0.181E-03 0.877E-04 0.108E-04
   0.150E-13 0.649E+02 -.209E+02   0.430E-15 -.709E+02 0.230E+02   0.000E+00 0.654E+01 -.214E+01   0.837E-15 -.197E-03 0.161E-04
   0.553E+02 -.325E+02 -.210E+02   -.606E+02 0.356E+02 0.231E+02   0.569E+01 -.328E+01 -.215E+01   -.181E-03 0.877E-04 0.108E-04
   0.927E-13 0.171E+00 0.423E+02   0.720E-14 -.217E+00 -.693E+02   0.000E+00 0.712E-02 0.271E+02   0.232E-13 -.174E-03 -.820E-03
 -----------------------------------------------------------------------------------------------
   0.356E-12 0.942E-02 -.206E+02   0.951E-16 -.716E-14 0.000E+00   0.000E+00 -.944E-02 0.206E+02   0.244E-13 -.195E-03 -.782E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.83928      3.98427      4.18527        -0.423200     -0.241612     -0.008125
      3.00000      2.53027      4.18524         0.000000      0.522635     -0.021405
      2.16072      3.98427      4.18527         0.423200     -0.241612     -0.008125
      3.00000      3.50048      3.83161         0.000000     -0.039411      0.037654
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000220     -0.000531


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.47479131 eV

  energy  without entropy=      -19.48638712  energy(sigma->0) =      -19.47865658

 d Force = 0.3689638E-01[ 0.191E-01, 0.547E-01]  d Energy = 0.3912510E-01-0.223E-02
 d Force = 0.1501377E+01[ 0.204E+01, 0.966E+00]  d Ewald  = 0.1508649E+01-0.727E-02


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


    POTLOK:  cpu time    0.1094: real time    0.1122


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.11007      0.06278     -0.49876
      0.00000     -0.12722     -0.49867
     -0.11007      0.06278     -0.49876
      0.00000      0.00167      0.45333

 NEB: forces: par spring, perp REAL, dneb     0.141922    0.853157    0.000000
 NEB: distance to prev, next image, angle between     0.399842    0.371458  127.614214
 NEB: projections on to tangent (spring, REAL)    -0.141922   -0.154208

 stress matrix after NEB project (eV)
     -1.32279      0.00000      0.00000
      0.00000     -1.43456      0.00665
      0.00000      0.00665     -0.81861
  FORCES: max atom, RMS     0.521798    0.432441
  FORCE total and by dimension    0.864881    0.521072
  Stress total and by dimension    2.116113    1.434560
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.11758489035515914     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.10422002      0.05810490     -0.06315266
     -0.00000000     -0.15639148     -0.04937034
     -0.10422002      0.05810490     -0.06315266
     -0.00000000      0.04018168     -0.43620104
 OPT: LBFGS, DeltaR:
     -0.01284576     -0.00733910     -0.00880045
      0.00000000      0.01429734     -0.00868606
      0.01284576     -0.00733910     -0.00880045
      0.00000000      0.00038087     -0.08279155
 OPT: LBFGS, itr, rho:            5   15.172284688548855     
 OPT: LBFGS, bound:            5
 OPT: LBFGS: positions in Cartesian coordinates
      3.81929418      3.97319108      4.18611215
      3.00000000      2.55893314      4.18379256
      2.18070582      3.97319108      4.18611215
      3.00000000      3.49397770      3.76886893
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0625: real time    0.0810
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0156: real time    0.0029
     LOOP+:  cpu time    2.6406: real time    2.6697


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


    POTLOK:  cpu time    0.1250: real time    0.1317
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0385
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0107
    MIXING:  cpu time    0.0000: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1884

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2497899E-02  (-0.1589616E+01)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2878933 magnetization 

 Broyden mixing:
  rms(total) = 0.71092E-01    rms(broyden)= 0.69716E-01
  rms(prec ) = 0.86509E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.29616803
  -Hartree energ DENC   =      -307.29694797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.80690944
  PAW double counting   =       562.41323526     -563.96474213
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.34149530
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47728840 eV

  energy without entropy =      -19.48888421  energy(sigma->0) =      -19.48115367


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




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


    POTLOK:  cpu time    0.1250: real time    0.1225
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0380
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0115
    MIXING:  cpu time    0.0156: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1797

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7388678E-02  (-0.1403764E-01)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2942841 magnetization 

 Broyden mixing:
  rms(total) = 0.42531E-01    rms(broyden)= 0.42398E-01
  rms(prec ) = 0.56339E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0217
  1.0217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.29616803
  -Hartree energ DENC   =      -306.67815943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76919766
  PAW double counting   =       561.93741721     -563.47575051
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.94313431
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48467708 eV

  energy without entropy =      -19.49627289  energy(sigma->0) =      -19.48854235


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




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


    POTLOK:  cpu time    0.1250: real time    0.1277
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0625: real time    0.0685
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0147
    MIXING:  cpu time    0.0156: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2188

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1944992E-02  (-0.5735788E-03)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2928566 magnetization 

 Broyden mixing:
  rms(total) = 0.24463E-01    rms(broyden)= 0.24457E-01
  rms(prec ) = 0.31673E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6064
  0.8197  2.3932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.29616803
  -Hartree energ DENC   =      -306.93637399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78027740
  PAW double counting   =       561.96652948     -563.50474143
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.69417585
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48273209 eV

  energy without entropy =      -19.49432790  energy(sigma->0) =      -19.48659736


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




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


    POTLOK:  cpu time    0.1094: real time    0.1131
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0422
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0124
    MIXING:  cpu time    0.0000: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1765

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1198441E-03  (-0.5766857E-03)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2914877 magnetization 

 Broyden mixing:
  rms(total) = 0.73643E-02    rms(broyden)= 0.73619E-02
  rms(prec ) = 0.11382E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4131
  2.4289  0.9052  0.9052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.29616803
  -Hartree energ DENC   =      -307.00383610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77866139
  PAW double counting   =       560.65030641     -562.18427681
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.62945912
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48285193 eV

  energy without entropy =      -19.49444774  energy(sigma->0) =      -19.48671720


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




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


    POTLOK:  cpu time    0.1094: real time    0.1171
    SETDIJ:  cpu time    0.0156: real time    0.0032
     EDDAV:  cpu time    0.0312: real time    0.0416
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0154
    MIXING:  cpu time    0.0156: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1830

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2566891E-04  (-0.8202839E-04)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2922459 magnetization 

 Broyden mixing:
  rms(total) = 0.27207E-02    rms(broyden)= 0.27169E-02
  rms(prec ) = 0.47118E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3303
  2.4507  0.7806  1.0448  1.0448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.29616803
  -Hartree energ DENC   =      -306.86854338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77135581
  PAW double counting   =       560.21696604     -561.74910053
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.75930784
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48287760 eV

  energy without entropy =      -19.49447341  energy(sigma->0) =      -19.48674287


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




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


    POTLOK:  cpu time    0.1094: real time    0.1163
    SETDIJ:  cpu time    0.0000: real time    0.0024
     EDDAV:  cpu time    0.0312: real time    0.0362
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0312: real time    0.0160
    MIXING:  cpu time    0.0000: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1763

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1182528E-03  (-0.8015657E-05)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2924204 magnetization 

 Broyden mixing:
  rms(total) = 0.13435E-02    rms(broyden)= 0.13419E-02
  rms(prec ) = 0.29118E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5505
  2.4610  2.4610  0.8325  0.9991  0.9991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.29616803
  -Hartree energ DENC   =      -306.83028497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76916979
  PAW double counting   =       560.09999135     -561.63178537
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.79583896
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48299585 eV

  energy without entropy =      -19.49459166  energy(sigma->0) =      -19.48686112


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




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


    POTLOK:  cpu time    0.1094: real time    0.1130
    SETDIJ:  cpu time    0.0000: real time    0.0025
     EDDAV:  cpu time    0.0625: real time    0.0600
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0138
    MIXING:  cpu time    0.0156: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1960

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2792041E-03  (-0.7521400E-05)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2925176 magnetization 

 Broyden mixing:
  rms(total) = 0.12831E-02    rms(broyden)= 0.12826E-02
  rms(prec ) = 0.22296E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4825
  2.4519  2.4519  1.1190  1.1190  0.8765  0.8765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.29616803
  -Hartree energ DENC   =      -306.79811583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76726237
  PAW double counting   =       559.75634430     -561.28803306
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.82648514
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48327506 eV

  energy without entropy =      -19.49487087  energy(sigma->0) =      -19.48714033


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




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


    POTLOK:  cpu time    0.1094: real time    0.1176
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0625: real time    0.0639
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0138
    MIXING:  cpu time    0.0000: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2033

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5215062E-04  (-0.1534322E-05)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2924319 magnetization 

 Broyden mixing:
  rms(total) = 0.62492E-03    rms(broyden)= 0.62480E-03
  rms(prec ) = 0.12360E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7271
  3.8326  2.5099  1.6451  1.1300  1.1300  0.8381  1.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.29616803
  -Hartree energ DENC   =      -306.80728920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76768086
  PAW double counting   =       559.75189428     -561.28368075
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.81768470
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48332721 eV

  energy without entropy =      -19.49492302  energy(sigma->0) =      -19.48719248


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1137
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0419
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0140
    MIXING:  cpu time    0.0156: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1802

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1294617E-03  (-0.3875422E-05)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2923926 magnetization 

 Broyden mixing:
  rms(total) = 0.17025E-03    rms(broyden)= 0.16989E-03
  rms(prec ) = 0.32270E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7311
  4.3456  2.5255  1.9222  1.1594  1.1594  0.9470  0.9470  0.8426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.29616803
  -Hartree energ DENC   =      -306.80722669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76758179
  PAW double counting   =       559.73963801     -561.27150656
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.81769552
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48345667 eV

  energy without entropy =      -19.49505248  energy(sigma->0) =      -19.48732194


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1007
    SETDIJ:  cpu time    0.0156: real time    0.0023
     EDDAV:  cpu time    0.0312: real time    0.0429
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0126
    MIXING:  cpu time    0.0000: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1652

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2111235E-04  (-0.4787102E-06)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2923648 magnetization 

 Broyden mixing:
  rms(total) = 0.34489E-03    rms(broyden)= 0.34478E-03
  rms(prec ) = 0.47472E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8165
  5.0782  2.5377  2.2256  1.3900  1.3900  0.9903  0.9903  0.8735  0.8735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.29616803
  -Hartree energ DENC   =      -306.81339927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76786898
  PAW double counting   =       559.77951920     -561.31147523
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.81174377
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48347778 eV

  energy without entropy =      -19.49507359  energy(sigma->0) =      -19.48734305


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1043
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0469: real time    0.0462
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0106
    MIXING:  cpu time    0.0000: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1680

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1207589E-04  (-0.2517618E-06)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2923841 magnetization 

 Broyden mixing:
  rms(total) = 0.98968E-04    rms(broyden)= 0.98945E-04
  rms(prec ) = 0.15061E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9444
  6.1150  2.9975  2.5043  1.6298  1.2888  1.0819  1.0819  0.8901  0.8901  0.9648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.29616803
  -Hartree energ DENC   =      -306.81109134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76771372
  PAW double counting   =       559.83946863     -561.37143250
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.81390068
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48348986 eV

  energy without entropy =      -19.49508567  energy(sigma->0) =      -19.48735513


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1156
    SETDIJ:  cpu time    0.0000: real time    0.0023
     EDDAV:  cpu time    0.0469: real time    0.0483
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0117
    MIXING:  cpu time    0.0000: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1849

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2143729E-05  (-0.5712571E-07)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2923962 magnetization 

 Broyden mixing:
  rms(total) = 0.70118E-04    rms(broyden)= 0.70048E-04
  rms(prec ) = 0.85310E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0247
  6.3539  3.4029  2.4872  2.2922  1.4398  1.4398  1.0512  1.0512  0.8651  0.9125
  0.9755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.29616803
  -Hartree energ DENC   =      -306.80928713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76761065
  PAW double counting   =       559.85005805     -561.38199974
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.81562614
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48349200 eV

  energy without entropy =      -19.49508781  energy(sigma->0) =      -19.48735727


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1255
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0375
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1668

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5115186E-06  (-0.6989969E-08)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2923962 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.29616803
  -Hartree energ DENC   =      -306.81005292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76764885
  PAW double counting   =       559.82634133     -561.35826570
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.81491638
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48349251 eV

  energy without entropy =      -19.49508832  energy(sigma->0) =      -19.48735778


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.7876       2 -42.9279       3 -42.7876       4 -72.5835



 E-fermi :  -5.8021     XC(G=0):  -1.6786     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8169      2.00000
      2     -10.8622      2.00000
      3     -10.7578      2.00000
      4      -5.9705      2.00000
      5      -1.1557     -0.00000
      6       1.4537      0.00000
      7       1.6351      0.00000
      8       1.7670      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
 -2.359  -4.068   0.001   0.001   0.002
 -4.068  -6.930   0.003   0.002   0.005
  0.001   0.003  -0.331   0.001   0.002
  0.001   0.002   0.001  -0.332   0.002
  0.002   0.005   0.002   0.002  -0.328
 total augmentation occupancy for first ion, spin component:           1
  3.788  -0.763  -0.258  -0.214  -0.441
 -0.763   0.179   0.053   0.047   0.090
 -0.258   0.053   0.028   0.011   0.025
 -0.214   0.047   0.011   0.034   0.019
 -0.441   0.090   0.025   0.019   0.057


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


    CHARGE:  cpu time    0.0156: real time    0.0111
    FORLOC:  cpu time    0.0000: real time    0.0073
    FORNL :  cpu time    0.0156: real time    0.0087
    STRESS:  cpu time    0.0469: real time    0.0502
    FORCOR:  cpu time    0.1094: real time    0.1039
    FORHAR:  cpu time    0.0312: real time    0.0341
    MIXING:  cpu time    0.0000: real time    0.0052
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      68.08514    41.46485   -55.25385     0.00000    -0.20757     0.00000
  Hartree   132.96330   106.62325    67.22489    -0.00000     0.10679    -0.00000
  E(xc)     -30.68582   -30.68319   -30.90946    -0.00000     0.00162    -0.00000
  Local    -271.71825  -218.08165  -101.38927     0.00000    -0.06300     0.00000
  n-local   -21.44774   -21.50672   -23.48115    -0.00000     0.03906    -0.00000
  augment     1.18587     1.17834     1.72534    -0.00000    -0.00038     0.00000
  Kinetic   119.80553   119.52897   140.40446     0.00000    -0.10538     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.12489    -0.78904    -0.99196     0.00000    -0.22887     0.00000
  in kB      -5.36392    -3.76247    -4.73003     0.00000    -1.09134     0.00000
  external pressure =       -4.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.538E+02 -.321E+02 -.246E+02   0.589E+02 0.350E+02 0.269E+02   -.541E+01 -.317E+01 -.254E+01   0.728E-04 0.666E-04 0.868E-04
   0.149E-13 0.643E+02 -.251E+02   -.372E-15 -.709E+02 0.278E+02   0.000E+00 0.656E+01 -.268E+01   -.617E-15 -.892E-04 0.987E-04
   0.538E+02 -.321E+02 -.246E+02   -.589E+02 0.350E+02 0.269E+02   0.541E+01 -.317E+01 -.254E+01   -.728E-04 0.666E-04 0.868E-04
   0.973E-13 -.470E+00 0.513E+02   0.214E-13 0.870E+00 -.815E+02   0.000E+00 0.147E+00 0.307E+02   0.793E-14 0.267E-03 0.619E-03
 -----------------------------------------------------------------------------------------------
   0.546E-13 -.354E+00 -.229E+02   0.951E-16 0.000E+00 0.142E-13   0.000E+00 0.355E+00 0.229E+02   0.629E-14 0.311E-03 0.891E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81929      3.97319      4.18611        -0.318956     -0.213361     -0.236126
      3.00000      2.55893      4.18379         0.000000     -0.120757      0.003812
      2.18071      3.97319      4.18611         0.318956     -0.213361     -0.236126
      3.00000      3.49398      3.76887         0.000000      0.547480      0.468440
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000673      0.000991


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.48349251 eV

  energy  without entropy=      -19.49508832  energy(sigma->0) =      -19.48735778

 d Force = 0.7912829E-02[-0.193E-01, 0.352E-01]  d Energy = 0.8701205E-02-0.788E-03
 d Force =-0.4700148E+00[-0.505E-01,-0.890E+00]  d Ewald  =-0.4697276E+00-0.287E-03


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


    POTLOK:  cpu time    0.1094: real time    0.1047


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.15624      0.09043     -0.44867
      0.00000     -0.15775     -0.44308
     -0.15624      0.09043     -0.44867
      0.00000     -0.02312      0.55720

 NEB: forces: par spring, perp REAL, dneb     0.065695    0.908096    0.000000
 NEB: distance to prev, next image, angle between     0.427947    0.414808  110.486912
 NEB: projections on to tangent (spring, REAL)    -0.065695    0.339340

 stress matrix after NEB project (eV)
     -1.12489      0.00000      0.00000
      0.00000     -0.78904     -0.22887
      0.00000     -0.22887     -0.99196
  FORCES: max atom, RMS     0.607460    0.455235
  FORCE total and by dimension    0.910469    0.556846
  Stress total and by dimension    1.725315    1.124891
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    4.9942815128628158E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.03960851      0.00915030      0.04014617
     -0.00000000      0.57793654     -0.21080600
      0.03960851      0.00915030      0.04014617
     -0.00000000     -0.59623714     -0.19953042
 OPT: LBFGS, DeltaR:
     -0.01998862     -0.01107865      0.00084563
      0.00000000      0.02865854     -0.00144378
      0.01998862     -0.01107865      0.00084563
      0.00000000     -0.00650124     -0.06273755
 OPT: LBFGS, itr, rho:            6   8.2312327235802574     
 OPT: LBFGS, bound:            6
 OPT: LBFGS: positions in Cartesian coordinates
      3.78732296      3.95445520      4.18661333
      3.00000000      2.58829405      4.18837604
      2.21267704      3.95445520      4.18661333
      3.00000000      3.50208855      3.69574188
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0469: real time    0.0476
    FEWALD:  cpu time    0.0000: real time    0.0007
    ORTHCH:  cpu time    0.0000: real time    0.0032
     LOOP+:  cpu time    2.7656: real time    2.7707


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


    POTLOK:  cpu time    0.1250: real time    0.1216
    SETDIJ:  cpu time    0.0000: real time    0.0048
     EDDAV:  cpu time    0.0469: real time    0.0361
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0117
    MIXING:  cpu time    0.0156: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1791

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6755927E-01  (-0.2058849E+01)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2780537 magnetization 

 Broyden mixing:
  rms(total) = 0.86672E-01    rms(broyden)= 0.85534E-01
  rms(prec ) = 0.10571E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.72531751
  -Hartree energ DENC   =      -307.65248927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83127911
  PAW double counting   =       559.82242289     -561.35434947
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.39769777
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41593273 eV

  energy without entropy =      -19.42752854  energy(sigma->0) =      -19.41979800


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




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


    POTLOK:  cpu time    0.1094: real time    0.1149
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0476
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0151
    MIXING:  cpu time    0.0156: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1850

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1294000E-01  (-0.2259978E-01)
 number of electron       8.0000042 magnetization 
 augmentation part        0.2871944 magnetization 

 Broyden mixing:
  rms(total) = 0.53413E-01    rms(broyden)= 0.53257E-01
  rms(prec ) = 0.71976E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9038
  0.9038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.72531751
  -Hartree energ DENC   =      -306.78284223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77595775
  PAW double counting   =       559.02840162     -560.54343095
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.24186070
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42887273 eV

  energy without entropy =      -19.44046854  energy(sigma->0) =      -19.43273800


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




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


    POTLOK:  cpu time    0.1094: real time    0.1154
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0625: real time    0.0499
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0134
    MIXING:  cpu time    0.0156: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1876

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3490079E-02  (-0.1000221E-02)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2845888 magnetization 

 Broyden mixing:
  rms(total) = 0.31559E-01    rms(broyden)= 0.31555E-01
  rms(prec ) = 0.40380E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5375
  0.7842  2.2908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.72531751
  -Hartree energ DENC   =      -307.12785793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78991703
  PAW double counting   =       558.62150095     -560.13735969
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.90648479
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42538265 eV

  energy without entropy =      -19.43697846  energy(sigma->0) =      -19.42924792


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




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


    POTLOK:  cpu time    0.1094: real time    0.1139
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0469: real time    0.0407
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0124
    MIXING:  cpu time    0.0000: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1753

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2901999E-03  (-0.8873360E-03)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2826244 magnetization 

 Broyden mixing:
  rms(total) = 0.95878E-02    rms(broyden)= 0.95836E-02
  rms(prec ) = 0.14585E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4845
  2.4476  1.0030  1.0030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.72531751
  -Hartree energ DENC   =      -307.20459016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78467743
  PAW double counting   =       555.69405465     -557.20393418
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.83078238
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42567285 eV

  energy without entropy =      -19.43726866  energy(sigma->0) =      -19.42953812


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




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


    POTLOK:  cpu time    0.1250: real time    0.1213
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0312: real time    0.0380
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0116
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1791

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2843805E-04  (-0.1553477E-03)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2837723 magnetization 

 Broyden mixing:
  rms(total) = 0.22134E-02    rms(broyden)= 0.22077E-02
  rms(prec ) = 0.43100E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3692
  2.4596  0.8236  1.0968  1.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.72531751
  -Hartree energ DENC   =      -306.98529575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77249393
  PAW double counting   =       554.82471942     -556.33131435
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.04120632
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42570129 eV

  energy without entropy =      -19.43729710  energy(sigma->0) =      -19.42956656


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




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


    POTLOK:  cpu time    0.1094: real time    0.1180
    SETDIJ:  cpu time    0.0000: real time    0.0023
     EDDAV:  cpu time    0.0312: real time    0.0333
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0072
    MIXING:  cpu time    0.0156: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1647

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1666904E-03  (-0.3811685E-05)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2837794 magnetization 

 Broyden mixing:
  rms(total) = 0.12318E-02    rms(broyden)= 0.12309E-02
  rms(prec ) = 0.30412E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5918
  2.5046  2.4371  0.8473  1.0850  1.0850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.72531751
  -Hartree energ DENC   =      -306.97422711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77182515
  PAW double counting   =       554.87567653     -556.38237242
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.05167192
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42586798 eV

  energy without entropy =      -19.43746379  energy(sigma->0) =      -19.42973325


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




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


    POTLOK:  cpu time    0.1094: real time    0.1194
    SETDIJ:  cpu time    0.0156: real time    0.0035
     EDDAV:  cpu time    0.0312: real time    0.0382
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0121
    MIXING:  cpu time    0.0000: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1780

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3643474E-03  (-0.8763176E-05)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2838926 magnetization 

 Broyden mixing:
  rms(total) = 0.92543E-03    rms(broyden)= 0.92493E-03
  rms(prec ) = 0.17346E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5461
  2.6013  2.5189  0.8910  0.8910  1.1873  1.1873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.72531751
  -Hartree energ DENC   =      -306.93761387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76980621
  PAW double counting   =       554.89576062     -556.40250616
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08658091
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42623232 eV

  energy without entropy =      -19.43782813  energy(sigma->0) =      -19.43009759


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1214
    SETDIJ:  cpu time    0.0000: real time    0.0024
     EDDAV:  cpu time    0.0469: real time    0.0381
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0118
    MIXING:  cpu time    0.0156: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1789

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1057823E-03  (-0.1599433E-05)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2838324 magnetization 

 Broyden mixing:
  rms(total) = 0.45754E-03    rms(broyden)= 0.45745E-03
  rms(prec ) = 0.92654E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7265
  3.6012  2.5069  1.8324  1.3260  0.9871  0.9871  0.8448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.72531751
  -Hartree energ DENC   =      -306.93975847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76981174
  PAW double counting   =       554.87402394     -556.38081318
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08450392
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42633811 eV

  energy without entropy =      -19.43793392  energy(sigma->0) =      -19.43020338


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




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


    POTLOK:  cpu time    0.1250: real time    0.1229
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0312: real time    0.0421
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0086
    MIXING:  cpu time    0.0000: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1820

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1081043E-03  (-0.2416991E-05)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2838040 magnetization 

 Broyden mixing:
  rms(total) = 0.16398E-03    rms(broyden)= 0.16380E-03
  rms(prec ) = 0.32457E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8977
  4.7920  2.5575  1.9380  1.6628  1.3952  0.9919  0.9919  0.8521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.72531751
  -Hartree energ DENC   =      -306.93797107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76959317
  PAW double counting   =       554.83047568     -556.33725994
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08618583
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42644621 eV

  energy without entropy =      -19.43804202  energy(sigma->0) =      -19.43031148


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1224
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0625: real time    0.0517
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0118
    MIXING:  cpu time    0.0000: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1967

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2706579E-04  (-0.4147305E-06)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2837974 magnetization 

 Broyden mixing:
  rms(total) = 0.17376E-03    rms(broyden)= 0.17371E-03
  rms(prec ) = 0.25657E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9536
  5.4364  2.6276  2.5039  1.5644  1.5644  1.0545  1.0545  0.8746  0.9025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.72531751
  -Hartree energ DENC   =      -306.94189846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76974572
  PAW double counting   =       554.85054640     -556.35737827
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08239045
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42647328 eV

  energy without entropy =      -19.43806909  energy(sigma->0) =      -19.43033855


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1274
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0469: real time    0.0392
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0084
    MIXING:  cpu time    0.0156: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1850

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8603752E-05  (-0.1403533E-06)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2838064 magnetization 

 Broyden mixing:
  rms(total) = 0.61520E-04    rms(broyden)= 0.61508E-04
  rms(prec ) = 0.96885E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9930
  6.0084  2.8110  2.4714  1.9905  1.4045  1.4045  1.0291  1.0291  0.8673  0.9141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.72531751
  -Hartree energ DENC   =      -306.94032770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76962536
  PAW double counting   =       554.85988785     -556.36669728
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08387190
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42648188 eV

  energy without entropy =      -19.43807769  energy(sigma->0) =      -19.43034715


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1279
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0469: real time    0.0438
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0091
    MIXING:  cpu time    0.0156: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1902

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1540708E-05  (-0.2857569E-07)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2838162 magnetization 

 Broyden mixing:
  rms(total) = 0.50301E-04    rms(broyden)= 0.50256E-04
  rms(prec ) = 0.73937E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0409
  6.2827  3.4923  2.5044  2.0870  1.5468  1.5468  1.1134  1.1134  0.8590  0.9518
  0.9518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.72531751
  -Hartree energ DENC   =      -306.93969800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76959407
  PAW double counting   =       554.86474616     -556.37155022
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08447723
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42648342 eV

  energy without entropy =      -19.43807923  energy(sigma->0) =      -19.43034869


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1210
    SETDIJ:  cpu time    0.0000: real time    0.0025
     EDDAV:  cpu time    0.0312: real time    0.0387
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1624

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3486372E-06  (-0.5970540E-08)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2838162 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        54.72531751
  -Hartree energ DENC   =      -306.94083608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76964973
  PAW double counting   =       554.85952376     -556.36633280
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08339016
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42648377 eV

  energy without entropy =      -19.43807958  energy(sigma->0) =      -19.43034904


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.8769       2 -42.8210       3 -42.8769       4 -72.6507



 E-fermi :  -6.1712     XC(G=0):  -1.6633     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0339      2.00000
      2     -10.5987      2.00000
      3     -10.5695      2.00000
      4      -6.3396      2.00000
      5      -1.1595     -0.00000
      6       1.4957      0.00000
      7       1.6379      0.00000
      8       1.7635      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
 -2.359  -4.069   0.001   0.001   0.002
 -4.069  -6.933   0.003   0.003   0.005
  0.001   0.003  -0.331   0.001   0.002
  0.001   0.003   0.001  -0.331   0.002
  0.002   0.005   0.002   0.002  -0.328
 total augmentation occupancy for first ion, spin component:           1
  3.823  -0.770  -0.248  -0.260  -0.432
 -0.770   0.185   0.051   0.055   0.089
 -0.248   0.051   0.029   0.013   0.023
 -0.260   0.055   0.013   0.039   0.022
 -0.432   0.089   0.023   0.022   0.055


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


    CHARGE:  cpu time    0.0000: real time    0.0103
    FORLOC:  cpu time    0.0156: real time    0.0103
    FORNL :  cpu time    0.0156: real time    0.0105
    STRESS:  cpu time    0.0625: real time    0.0608
    FORCOR:  cpu time    0.1250: real time    0.1382
    FORHAR:  cpu time    0.0781: real time    0.0770
    MIXING:  cpu time    0.0000: real time    0.0077
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      62.78121    33.83733   -41.89324    -0.00000     0.14052    -0.00000
  Hartree   131.60032   105.18863    70.15260    -0.00000    -0.00865    -0.00000
  E(xc)     -30.71602   -30.71744   -30.84747     0.00000    -0.00091    -0.00000
  Local    -266.34216  -211.19783  -114.48236    -0.00000    -0.05549    -0.00000
  n-local   -21.16719   -21.11495   -23.11437    -0.00000    -0.01632    -0.00000
  augment     1.18803     1.18700     1.60336     0.00000    -0.00043     0.00000
  Kinetic   121.68039   121.59883   136.50535     0.00000     0.03153    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.28832    -0.53136    -1.38905     0.00000     0.09024     0.00000
  in kB      -1.37483    -2.53373    -6.62352     0.00000     0.43029     0.00000
  external pressure =       -3.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.528E+02 -.309E+02 -.293E+02   0.582E+02 0.341E+02 0.320E+02   -.527E+01 -.303E+01 -.312E+01   0.389E-04 0.247E-04 0.452E-04
   0.139E-13 0.616E+02 -.290E+02   0.468E-16 -.676E+02 0.316E+02   0.000E+00 0.597E+01 -.305E+01   -.110E-15 -.419E-04 0.384E-04
   0.528E+02 -.309E+02 -.293E+02   -.582E+02 0.341E+02 0.320E+02   0.527E+01 -.303E+01 -.312E+01   -.389E-04 0.247E-04 0.452E-04
   0.105E-12 0.368E+00 0.623E+02   -.701E-14 -.540E+00 -.956E+02   0.000E+00 -.240E-01 0.345E+02   0.920E-14 -.785E-04 0.260E-03
 -----------------------------------------------------------------------------------------------
   0.311E-12 0.108E+00 -.252E+02   0.951E-16 0.107E-13 0.142E-13   0.000E+00 -.106E+00 0.252E+02   0.980E-14 -.710E-04 0.389E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.78732      3.95446      4.18661         0.202597      0.122134     -0.370534
      3.00000      2.58829      4.18838         0.000000     -0.047052     -0.469437
      2.21268      3.95446      4.18661        -0.202597      0.122134     -0.370534
      3.00000      3.50209      3.69574         0.000000     -0.197216      1.210506
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.001529      0.003237


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.42648377 eV

  energy  without entropy=      -19.43807958  energy(sigma->0) =      -19.43034904

 d Force =-0.5837300E-01[-0.112E+00,-0.519E-02]  d Energy =-0.5700874E-01-0.136E-02
 d Force =-0.4312160E+00[ 0.177E+00,-0.104E+01]  d Ewald  =-0.4291495E+00-0.207E-02


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


    POTLOK:  cpu time    0.1250: real time    0.1223


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.17304      0.09674     -0.39105
      0.00000     -0.22807     -0.39475
     -0.17304      0.09674     -0.39105
      0.00000      0.03458      0.63758

 NEB: forces: par spring, perp REAL, dneb     0.021580    0.552695    0.000000
 NEB: distance to prev, next image, angle between     0.472889    0.477205   93.234672
 NEB: projections on to tangent (spring, REAL)     0.021580    1.344562

 stress matrix after NEB project (eV)
     -0.28832      0.00000      0.00000
      0.00000     -0.53136      0.09024
      0.00000      0.09024     -1.38905
  FORCES: max atom, RMS     0.440135    0.276558
  FORCE total and by dimension    0.553116    0.366994
  Stress total and by dimension    1.520268    1.389048
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    3.4045643845246373E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.35590896     -0.24413734     -0.20122283
     -0.00000000     -0.31154161      0.13046566
      0.35590896     -0.24413734     -0.20122283
     -0.00000000      0.79981629     -0.12423949
 OPT: LBFGS, DeltaR:
     -0.03197122     -0.01873588      0.00050118
      0.00000000      0.02936091      0.00458348
      0.03197122     -0.01873588      0.00050118
      0.00000000      0.00811085     -0.07312705
 OPT: LBFGS, itr, rho:            7   3.3942354734706068     
 OPT: LBFGS, bound:            7
 OPT: LBFGS: positions in Cartesian coordinates
      3.80174787      3.96254604      4.19163238
      3.00000000      2.57054684      4.19398851
      2.19825213      3.96254604      4.19163238
      3.00000000      3.50365408      3.76113626
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0270
    FEWALD:  cpu time    0.0000: real time    0.0005
    ORTHCH:  cpu time    0.0000: real time    0.0019
     LOOP+:  cpu time    2.7969: real time    2.8204


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


    POTLOK:  cpu time    0.1250: real time    0.1307
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0469: real time    0.0340
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0134
    MIXING:  cpu time    0.0156: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1861

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5155598E-01  (-0.1734283E+01)
 number of electron       8.0000029 magnetization 
 augmentation part        0.2958460 magnetization 

 Broyden mixing:
  rms(total) = 0.75579E-01    rms(broyden)= 0.74539E-01
  rms(prec ) = 0.92149E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72005368
  -Hartree energ DENC   =      -307.39942269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77831329
  PAW double counting   =       554.85190529     -556.35871166
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.67976159
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47803940 eV

  energy without entropy =      -19.48963521  energy(sigma->0) =      -19.48190467


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1204
    SETDIJ:  cpu time    0.0000: real time    0.0023
     EDDAV:  cpu time    0.0469: real time    0.0488
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0150
    MIXING:  cpu time    0.0000: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1911

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1836478E-02  (-0.9000243E-02)
 number of electron       8.0000029 magnetization 
 augmentation part        0.2950099 magnetization 

 Broyden mixing:
  rms(total) = 0.42206E-01    rms(broyden)= 0.42106E-01
  rms(prec ) = 0.53150E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5106
  1.5106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72005368
  -Hartree energ DENC   =      -308.16829878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82721245
  PAW double counting   =       560.45661769     -561.97778419
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.94726101
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47987588 eV

  energy without entropy =      -19.49147169  energy(sigma->0) =      -19.48374115


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




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


    POTLOK:  cpu time    0.1094: real time    0.1125
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0625: real time    0.0490
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0168
    MIXING:  cpu time    0.0000: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1872

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1634463E-02  (-0.5607301E-03)
 number of electron       8.0000029 magnetization 
 augmentation part        0.2944108 magnetization 

 Broyden mixing:
  rms(total) = 0.15556E-01    rms(broyden)= 0.15546E-01
  rms(prec ) = 0.19294E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6645
  1.0708  2.2582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72005368
  -Hartree energ DENC   =      -308.62471289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85972670
  PAW double counting   =       565.80365666     -567.33654430
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.51000554
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47824142 eV

  energy without entropy =      -19.48983723  energy(sigma->0) =      -19.48210669


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




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


    POTLOK:  cpu time    0.1875: real time    0.1816
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0781: real time    0.0873
       DOS:  cpu time    0.0156: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0198
    MIXING:  cpu time    0.0000: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.2969: real time    0.2992

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4770611E-04  (-0.1057564E-03)
 number of electron       8.0000029 magnetization 
 augmentation part        0.2946297 magnetization 

 Broyden mixing:
  rms(total) = 0.44953E-02    rms(broyden)= 0.44939E-02
  rms(prec ) = 0.58163E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5690
  2.4150  1.1459  1.1459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72005368
  -Hartree energ DENC   =      -308.70939853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86811725
  PAW double counting   =       568.48136877     -570.01875437
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.42926020
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47828912 eV

  energy without entropy =      -19.48988493  energy(sigma->0) =      -19.48215439


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1491
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0469: real time    0.0517
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0143
    MIXING:  cpu time    0.0156: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2253

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9498601E-04  (-0.5025030E-05)
 number of electron       8.0000029 magnetization 
 augmentation part        0.2946474 magnetization 

 Broyden mixing:
  rms(total) = 0.16406E-02    rms(broyden)= 0.16400E-02
  rms(prec ) = 0.27919E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6280
  2.5048  1.8347  0.9737  1.1988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72005368
  -Hartree energ DENC   =      -308.72644729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86962598
  PAW double counting   =       569.80913008     -571.34766863
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.41266220
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47838411 eV

  energy without entropy =      -19.48997992  energy(sigma->0) =      -19.48224938


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1308
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0394
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0131
    MIXING:  cpu time    0.0000: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1927

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1083615E-03  (-0.1546782E-05)
 number of electron       8.0000029 magnetization 
 augmentation part        0.2946350 magnetization 

 Broyden mixing:
  rms(total) = 0.47905E-03    rms(broyden)= 0.47870E-03
  rms(prec ) = 0.14477E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6333
  2.3864  2.3864  0.9774  1.2081  1.2081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72005368
  -Hartree energ DENC   =      -308.73871484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87011416
  PAW double counting   =       570.36951631     -571.90828131
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.40076474
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47849247 eV

  energy without entropy =      -19.49008828  energy(sigma->0) =      -19.48235774


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




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


    POTLOK:  cpu time    0.1250: real time    0.1231
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0312: real time    0.0416
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0123
    MIXING:  cpu time    0.0000: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1853

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1177459E-03  (-0.1936120E-05)
 number of electron       8.0000029 magnetization 
 augmentation part        0.2946503 magnetization 

 Broyden mixing:
  rms(total) = 0.40604E-03    rms(broyden)= 0.40601E-03
  rms(prec ) = 0.79087E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7761
  3.1835  2.5802  1.7820  1.2284  0.9412  0.9412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72005368
  -Hartree energ DENC   =      -308.74658778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87024618
  PAW double counting   =       570.41362076     -571.95227365
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.39325367
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47861022 eV

  energy without entropy =      -19.49020603  energy(sigma->0) =      -19.48247549


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1233
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0469: real time    0.0455
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0077
    MIXING:  cpu time    0.0156: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1849

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5281657E-04  (-0.9552257E-06)
 number of electron       8.0000029 magnetization 
 augmentation part        0.2946496 magnetization 

 Broyden mixing:
  rms(total) = 0.18504E-03    rms(broyden)= 0.18501E-03
  rms(prec ) = 0.34671E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9351
  4.1549  2.4513  2.0588  1.6800  1.0057  1.0057  1.1893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72005368
  -Hartree energ DENC   =      -308.75416113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87058458
  PAW double counting   =       570.30820832     -571.84683868
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.38609409
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47866303 eV

  energy without entropy =      -19.49025884  energy(sigma->0) =      -19.48252830


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1291
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0312: real time    0.0378
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0126
    MIXING:  cpu time    0.0156: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1891

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2344569E-04  (-0.4060948E-06)
 number of electron       8.0000029 magnetization 
 augmentation part        0.2946392 magnetization 

 Broyden mixing:
  rms(total) = 0.88496E-04    rms(broyden)= 0.88409E-04
  rms(prec ) = 0.16480E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0600
  5.3277  2.6060  2.3309  1.9665  1.1717  1.0069  1.0351  1.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72005368
  -Hartree energ DENC   =      -308.75620700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87076027
  PAW double counting   =       570.29348047     -571.83217683
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.38418134
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47868648 eV

  energy without entropy =      -19.49028229  energy(sigma->0) =      -19.48255175


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




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


    POTLOK:  cpu time    0.1250: real time    0.1256
    SETDIJ:  cpu time    0.0000: real time    0.0029
     EDDAV:  cpu time    0.0312: real time    0.0410
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0125
    MIXING:  cpu time    0.0156: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1885

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5862583E-05  (-0.7726521E-07)
 number of electron       8.0000029 magnetization 
 augmentation part        0.2946434 magnetization 

 Broyden mixing:
  rms(total) = 0.48016E-04    rms(broyden)= 0.48007E-04
  rms(prec ) = 0.74996E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1716
  6.0730  3.1364  2.4769  1.8638  1.8638  1.0278  1.0278  1.0065  1.0688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72005368
  -Hartree energ DENC   =      -308.75273288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87058241
  PAW double counting   =       570.29511483     -571.83378870
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.38750595
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47869234 eV

  energy without entropy =      -19.49028815  energy(sigma->0) =      -19.48255761


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1193
    SETDIJ:  cpu time    0.0156: real time    0.0036
     EDDAV:  cpu time    0.0312: real time    0.0327
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0124
    MIXING:  cpu time    0.0000: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1751

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1905355E-05  (-0.2713843E-07)
 number of electron       8.0000029 magnetization 
 augmentation part        0.2946432 magnetization 

 Broyden mixing:
  rms(total) = 0.13479E-04    rms(broyden)= 0.13476E-04
  rms(prec ) = 0.26540E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2244
  6.3835  3.5747  2.6313  2.4251  1.8437  1.2713  0.9878  0.9878  1.0692  1.0692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72005368
  -Hartree energ DENC   =      -308.75179212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87054209
  PAW double counting   =       570.30401795     -571.84268980
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.38841032
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47869425 eV

  energy without entropy =      -19.49029006  energy(sigma->0) =      -19.48255952


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1234
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0469: real time    0.0408
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1674

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4228831E-06  (-0.3809504E-08)
 number of electron       8.0000029 magnetization 
 augmentation part        0.2946432 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72005368
  -Hartree energ DENC   =      -308.75119105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87051174
  PAW double counting   =       570.31197964     -571.85064977
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.38898319
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47869467 eV

  energy without entropy =      -19.49029048  energy(sigma->0) =      -19.48255994


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9729       2 -42.8749       3 -42.9729       4 -72.5782



 E-fermi :  -5.8935     XC(G=0):  -1.6624     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9800      2.00000
      2     -10.8561      2.00000
      3     -10.7966      2.00000
      4      -6.0618      2.00000
      5      -1.1329     -0.00000
      6       1.4975      0.00000
      7       1.6418      0.00000
      8       1.7740      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
 -2.360  -4.071   0.001   0.001   0.002
 -4.071  -6.936   0.003   0.003   0.006
  0.001   0.003  -0.330   0.001   0.003
  0.001   0.003   0.001  -0.330   0.002
  0.002   0.006   0.003   0.002  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.879  -0.778  -0.266  -0.240  -0.466
 -0.778   0.185   0.054   0.052   0.094
 -0.266   0.054   0.031   0.013   0.027
 -0.240   0.052   0.013   0.038   0.022
 -0.466   0.094   0.027   0.022   0.062


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


    CHARGE:  cpu time    0.0000: real time    0.0083
    FORLOC:  cpu time    0.0156: real time    0.0070
    FORNL :  cpu time    0.0000: real time    0.0095
    STRESS:  cpu time    0.0625: real time    0.0578
    FORCOR:  cpu time    0.1094: real time    0.1101
    FORHAR:  cpu time    0.0469: real time    0.0376
    MIXING:  cpu time    0.0000: real time    0.0057
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      68.95301    39.43360   -51.66659    -0.00000     0.18308    -0.00000
  Hartree   133.31363   106.84067    68.59691    -0.00000    -0.03132    -0.00000
  E(xc)     -30.80023   -30.80282   -31.00201    -0.00000    -0.00140    -0.00000
  Local    -272.51204  -216.94451  -105.62560    -0.00000    -0.03615     0.00000
  n-local   -21.74064   -21.66775   -23.66606    -0.00000    -0.02460    -0.00000
  augment     1.19089     1.19285     1.71055    -0.00000    -0.00063     0.00000
  Kinetic   120.78709   120.77669   140.06310     0.00000     0.05570     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12121    -0.48417    -0.90261     0.00000     0.14469     0.00000
  in kB      -0.57797    -2.30870    -4.30399     0.00000     0.68993     0.00000
  external pressure =       -2.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.548E+02 -.320E+02 -.263E+02   0.609E+02 0.355E+02 0.292E+02   -.570E+01 -.326E+01 -.285E+01   0.163E-04 0.810E-05 -.163E-04
   0.139E-13 0.637E+02 -.260E+02   -.434E-17 -.701E+02 0.285E+02   0.000E+00 0.637E+01 -.275E+01   0.122E-14 -.110E-04 -.152E-04
   0.548E+02 -.320E+02 -.263E+02   -.609E+02 0.355E+02 0.292E+02   0.570E+01 -.326E+01 -.285E+01   -.163E-04 0.810E-05 -.163E-04
   0.991E-13 0.523E+00 0.554E+02   -.141E-13 -.819E+00 -.869E+02   0.000E+00 -.614E-01 0.317E+02   0.123E-13 0.282E-04 -.284E-03
 -----------------------------------------------------------------------------------------------
   0.494E-13 0.202E+00 -.232E+02   0.951E-16 -.355E-14 0.000E+00   0.000E+00 -.200E+00 0.232E+02   0.138E-13 0.334E-04 -.331E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.80175      3.96255      4.19163         0.321466      0.200279     -0.019437
      3.00000      2.57055      4.19399         0.000000     -0.042584     -0.182371
      2.19825      3.96255      4.19163        -0.321466      0.200279     -0.019437
      3.00000      3.50365      3.76114         0.000000     -0.357975      0.221245
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.001510      0.000315


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.47869467 eV

  energy  without entropy=      -19.49029048  energy(sigma->0) =      -19.48255994

 d Force = 0.5355677E-01[ 0.260E-01, 0.812E-01]  d Energy = 0.5221090E-01 0.135E-02
 d Force =-0.1988328E+01[-0.165E+01,-0.232E+01]  d Ewald  =-0.1994736E+01 0.641E-02


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


    POTLOK:  cpu time    0.1094: real time    0.1066


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.16299      0.09287     -0.44285
      0.00000     -0.17787     -0.44830
     -0.16299      0.09287     -0.44285
      0.00000     -0.00788      0.55200

 NEB: forces: par spring, perp REAL, dneb     0.047894    0.600280    0.000000
 NEB: distance to prev, next image, angle between     0.423143    0.432722  107.314663
 NEB: projections on to tangent (spring, REAL)     0.047894    0.373486

 stress matrix after NEB project (eV)
     -0.12121      0.00000      0.00000
      0.00000     -0.48417      0.14469
      0.00000      0.14469     -0.90261
  FORCES: max atom, RMS     0.357827    0.301094
  FORCE total and by dimension    0.602187    0.355410
  Stress total and by dimension    1.051515    0.902610
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    7.4984292274420300E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.29472802     -0.17589373      0.02207077
     -0.00000000      0.23934692      0.08921717
      0.29472802     -0.17589373      0.02207077
     -0.00000000      0.11244055      0.32547758
 OPT: LBFGS, DeltaR:
      0.01442491      0.00809083      0.00501905
      0.00000000     -0.01774721      0.00561246
     -0.01442491      0.00809083      0.00501905
      0.00000000      0.00156554      0.06539438
 OPT: LBFGS, itr, rho:            8   13.631291631387397     
 OPT: LBFGS, bound:            8
 OPT: LBFGS: positions in Cartesian coordinates
      3.87120388      4.00401356      4.20850686
      3.00000000      2.52600403      4.19265591
      2.12879612      4.00401356      4.20850686
      3.00000000      3.46526184      3.94037417
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0938: real time    0.1002
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0156: real time    0.0040
     LOOP+:  cpu time    2.8125: real time    2.8248


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


    POTLOK:  cpu time    0.1250: real time    0.1304
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0312: real time    0.0366
       DOS:  cpu time    0.0156: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0124
    MIXING:  cpu time    0.0000: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1862

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2609782E+00  (-0.1374796E+02)
 number of electron       8.0000013 magnetization 
 augmentation part        0.2953312 magnetization 

 Broyden mixing:
  rms(total) = 0.21613E+00    rms(broyden)= 0.21322E+00
  rms(prec ) = 0.25988E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96365765
  -Hartree energ DENC   =      -305.29474875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.66071086
  PAW double counting   =       570.30798301     -571.84665405
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.61824901
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.21771601 eV

  energy without entropy =      -19.22931182  energy(sigma->0) =      -19.22158128


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1314
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0469: real time    0.0439
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0083
    MIXING:  cpu time    0.0000: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1900

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1007351E+00  (-0.1437367E+00)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3150244 magnetization 

 Broyden mixing:
  rms(total) = 0.14123E+00    rms(broyden)= 0.14074E+00
  rms(prec ) = 0.17981E+00
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96365765
  -Hartree energ DENC   =      -304.64430612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.63209411
  PAW double counting   =       582.79602774     -584.33566256
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.33984626
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31845116 eV

  energy without entropy =      -19.33004697  energy(sigma->0) =      -19.32231643


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




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


    POTLOK:  cpu time    0.1094: real time    0.1080
    SETDIJ:  cpu time    0.0000: real time    0.0023
     EDDAV:  cpu time    0.0469: real time    0.0556
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0104
    MIXING:  cpu time    0.0000: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1799

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2121811E-01  (-0.4924732E-02)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3112983 magnetization 

 Broyden mixing:
  rms(total) = 0.88537E-01    rms(broyden)= 0.88519E-01
  rms(prec ) = 0.11024E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4555
  0.9923  1.9187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96365765
  -Hartree energ DENC   =      -305.83105074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.70248887
  PAW double counting   =       580.13570400     -581.69620339
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18141372
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29723304 eV

  energy without entropy =      -19.30882885  energy(sigma->0) =      -19.30109831


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




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


    POTLOK:  cpu time    0.1094: real time    0.1130
    SETDIJ:  cpu time    0.0156: real time    0.0035
     EDDAV:  cpu time    0.0312: real time    0.0402
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0135
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1749

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3018033E-02  (-0.4564250E-02)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3082856 magnetization 

 Broyden mixing:
  rms(total) = 0.20069E-01    rms(broyden)= 0.20060E-01
  rms(prec ) = 0.28639E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4785
  2.3784  1.0285  1.0285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96365765
  -Hartree energ DENC   =      -306.90676603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76828191
  PAW double counting   =       569.65750173     -571.24156776
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.14490678
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29421501 eV

  energy without entropy =      -19.30581082  energy(sigma->0) =      -19.29808028


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1101
    SETDIJ:  cpu time    0.0156: real time    0.0027
     EDDAV:  cpu time    0.0469: real time    0.0505
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0104
    MIXING:  cpu time    0.0000: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1792

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7264802E-03  (-0.4346487E-03)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3091507 magnetization 

 Broyden mixing:
  rms(total) = 0.84945E-02    rms(broyden)= 0.84899E-02
  rms(prec ) = 0.13526E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4182
  2.4691  0.8614  1.1712  1.1712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96365765
  -Hartree energ DENC   =      -306.71840948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76069295
  PAW double counting   =       568.20705362     -569.79129757
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.32622293
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29494149 eV

  energy without entropy =      -19.30653730  energy(sigma->0) =      -19.29880676


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1196
    SETDIJ:  cpu time    0.0156: real time    0.0040
     EDDAV:  cpu time    0.0312: real time    0.0375
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0131
    MIXING:  cpu time    0.0000: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1789

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4626770E-03  (-0.1527200E-04)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3092963 magnetization 

 Broyden mixing:
  rms(total) = 0.43076E-02    rms(broyden)= 0.43069E-02
  rms(prec ) = 0.85907E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5455
  2.4238  2.0639  0.9260  1.1570  1.1570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96365765
  -Hartree energ DENC   =      -306.70836105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76040935
  PAW double counting   =       568.93271988     -570.51716880
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.33624548
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29540417 eV

  energy without entropy =      -19.30699998  energy(sigma->0) =      -19.29926944


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1151
    SETDIJ:  cpu time    0.0000: real time    0.0025
     EDDAV:  cpu time    0.0312: real time    0.0320
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0094
    MIXING:  cpu time    0.0156: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1649

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1078920E-02  (-0.3991905E-04)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3094700 magnetization 

 Broyden mixing:
  rms(total) = 0.21297E-02    rms(broyden)= 0.21290E-02
  rms(prec ) = 0.44689E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6366
  2.5193  2.5193  0.9532  1.0319  1.3980  1.3980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96365765
  -Hartree energ DENC   =      -306.69682611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75933335
  PAW double counting   =       569.78660256     -571.37067629
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.34815853
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29648309 eV

  energy without entropy =      -19.30807890  energy(sigma->0) =      -19.30034836


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1146
    SETDIJ:  cpu time    0.0156: real time    0.0035
     EDDAV:  cpu time    0.0312: real time    0.0349
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0120
    MIXING:  cpu time    0.0156: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1700

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7411117E-03  (-0.2739290E-04)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3094182 magnetization 

 Broyden mixing:
  rms(total) = 0.78530E-03    rms(broyden)= 0.78475E-03
  rms(prec ) = 0.16077E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7718
  3.8498  2.5396  1.7021  1.2145  1.2145  0.9913  0.8906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96365765
  -Hartree energ DENC   =      -306.72037101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75992348
  PAW double counting   =       569.22318372     -570.80723494
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.32596738
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29722420 eV

  energy without entropy =      -19.30882001  energy(sigma->0) =      -19.30108947


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1170
    SETDIJ:  cpu time    0.0156: real time    0.0030
     EDDAV:  cpu time    0.0312: real time    0.0337
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0130
    MIXING:  cpu time    0.0156: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1730

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2197682E-03  (-0.5563971E-05)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3093806 magnetization 

 Broyden mixing:
  rms(total) = 0.56660E-03    rms(broyden)= 0.56627E-03
  rms(prec ) = 0.96102E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9657
  4.9094  2.5129  1.9773  1.9773  1.2870  0.9193  1.0714  1.0714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96365765
  -Hartree energ DENC   =      -306.72304772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75991983
  PAW double counting   =       569.14446673     -570.72853335
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.32349140
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29744397 eV

  energy without entropy =      -19.30903978  energy(sigma->0) =      -19.30130924


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1239
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0391
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0067
    MIXING:  cpu time    0.0000: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1771

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1286749E-03  (-0.3858938E-05)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3093995 magnetization 

 Broyden mixing:
  rms(total) = 0.25040E-03    rms(broyden)= 0.25029E-03
  rms(prec ) = 0.37393E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0361
  5.9691  2.7905  2.4421  1.5958  1.3752  1.2005  0.9148  1.0185  1.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96365765
  -Hartree energ DENC   =      -306.70702113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75924339
  PAW double counting   =       569.37372572     -570.95780123
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.33896133
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29757264 eV

  energy without entropy =      -19.30916845  energy(sigma->0) =      -19.30143791


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




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


    POTLOK:  cpu time    0.1250: real time    0.1222
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0463
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0118
    MIXING:  cpu time    0.0000: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1896

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1894888E-04  (-0.3532757E-06)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3093926 magnetization 

 Broyden mixing:
  rms(total) = 0.11844E-03    rms(broyden)= 0.11842E-03
  rms(prec ) = 0.18383E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2189
  6.4918  3.2471  2.9799  2.4264  1.4982  1.4982  0.9200  0.9983  1.0645  1.0645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96365765
  -Hartree energ DENC   =      -306.70556220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75918163
  PAW double counting   =       569.32650453     -570.91058255
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.34037493
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29759159 eV

  energy without entropy =      -19.30918740  energy(sigma->0) =      -19.30145686


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1274
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0312: real time    0.0390
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0076
    MIXING:  cpu time    0.0000: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1837

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1161322E-04  (-0.3143011E-06)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3093899 magnetization 

 Broyden mixing:
  rms(total) = 0.42736E-04    rms(broyden)= 0.42710E-04
  rms(prec ) = 0.60812E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1433
  6.6849  3.7382  2.6566  2.4255  1.6169  1.3170  1.2145  0.9216  0.9619  1.0196
  1.0196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96365765
  -Hartree energ DENC   =      -306.70214838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75902912
  PAW double counting   =       569.29233301     -570.87639470
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.34366418
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29760320 eV

  energy without entropy =      -19.30919902  energy(sigma->0) =      -19.30146847


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1205
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0625: real time    0.0654
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1903

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5467094E-06  (-0.3671415E-08)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3093899 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96365765
  -Hartree energ DENC   =      -306.70219021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75903819
  PAW double counting   =       569.29701891     -570.88108567
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.34362690
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29760375 eV

  energy without entropy =      -19.30919956  energy(sigma->0) =      -19.30146902


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.5716       2 -43.5100       3 -42.5716       4 -72.4808



 E-fermi :  -5.2443     XC(G=0):  -1.6957     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.5010      2.00000
      2     -11.4465      2.00000
      3     -10.8116      2.00000
      4      -5.4127      2.00000
      5      -1.1643     -0.00000
      6       1.3431      0.00000
      7       1.6461      0.00000
      8       1.8003      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
 -2.357  -4.065   0.001   0.000   0.002
 -4.065  -6.924   0.003   0.001   0.005
  0.001   0.003  -0.333   0.001   0.002
  0.000   0.001   0.001  -0.334   0.001
  0.002   0.005   0.002   0.001  -0.330
 total augmentation occupancy for first ion, spin component:           1
  3.647  -0.736  -0.264  -0.121  -0.425
 -0.736   0.168   0.054   0.028   0.088
 -0.264   0.054   0.027   0.007   0.027
 -0.121   0.028   0.007   0.027   0.011
 -0.425   0.088   0.027   0.011   0.053


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


    CHARGE:  cpu time    0.0156: real time    0.0147
    FORLOC:  cpu time    0.0156: real time    0.0104
    FORNL :  cpu time    0.0156: real time    0.0090
    STRESS:  cpu time    0.0469: real time    0.0498
    FORCOR:  cpu time    0.1094: real time    0.1184
    FORHAR:  cpu time    0.0312: real time    0.0383
    MIXING:  cpu time    0.0000: real time    0.0053
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      73.18348    56.81275   -76.03260    -0.00000    -0.91850    -0.00000
  Hartree   134.87588   109.01666    62.80758     0.00000     0.37056    -0.00000
  E(xc)     -30.63584   -30.61187   -30.99481    -0.00000     0.00797    -0.00000
  Local    -277.80573  -230.90700   -81.29362     0.00000    -0.16512     0.00000
  n-local   -21.81671   -22.28851   -24.25697    -0.00000     0.16324    -0.00000
  augment     1.20531     1.15110     1.94125    -0.00000     0.00120     0.00000
  Kinetic   117.28434   116.07527   146.45658     0.00000    -0.48347    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.02219    -0.06450    -0.68550     0.00000    -1.02413     0.00000
  in kB     -14.41095    -0.30757    -3.26874     0.00000    -4.88343     0.00000
  external pressure =       -6.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.540E+02 -.340E+02 -.150E+02   0.578E+02 0.362E+02 0.162E+02   -.524E+01 -.329E+01 -.140E+01   -.122E-03 -.964E-04 -.169E-04
   0.161E-13 0.706E+02 -.168E+02   0.936E-15 -.806E+02 0.196E+02   0.000E+00 0.816E+01 -.191E+01   0.140E-14 0.150E-03 -.415E-05
   0.540E+02 -.340E+02 -.150E+02   -.578E+02 0.362E+02 0.162E+02   0.524E+01 -.329E+01 -.140E+01   0.122E-03 -.964E-04 -.169E-04
   0.987E-13 -.488E+01 0.304E+02   -.701E-14 0.813E+01 -.521E+02   0.000E+00 0.731E+00 0.212E+02   0.133E-13 0.233E-03 0.410E-03
 -----------------------------------------------------------------------------------------------
   0.283E-12 -.230E+01 -.165E+02   0.951E-16 0.000E+00 -.142E-13   0.000E+00 0.230E+01 0.165E+02   0.154E-13 0.190E-03 0.372E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87120      4.00401      4.20851        -1.407193     -1.041210     -0.174057
      3.00000      2.52600      4.19266         0.000000     -1.902052      0.906358
      2.12880      4.00401      4.20851         1.407193     -1.041210     -0.174057
      3.00000      3.46526      3.94037         0.000000      3.984472     -0.558244
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.002277      0.000190


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.29760375 eV

  energy  without entropy=      -19.30919956  energy(sigma->0) =      -19.30146902

 d Force =-0.1705355E+00[-0.457E+00, 0.116E+00]  d Energy =-0.1810909E+00 0.106E-01
 d Force = 0.2715890E+01[ 0.550E+01,-0.712E-01]  d Ewald  = 0.2756396E+01-0.405E-01


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


    POTLOK:  cpu time    0.0938: real time    0.0959


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
     -0.03105     -0.01945     -0.58185
      0.00000     -0.01748     -0.53762
      0.03105     -0.01945     -0.58185
      0.00000      0.05639      0.16639

 NEB: forces: par spring, perp REAL, dneb     0.047939    5.178425    0.000000
 NEB: distance to prev, next image, angle between     0.348761    0.358349  151.648259
 NEB: projections on to tangent (spring, REAL)     0.047939    0.008190

 stress matrix after NEB project (eV)
     -3.02219      0.00000      0.00000
      0.00000     -0.06450     -1.02413
      0.00000     -1.02413     -0.68550
  FORCES: max atom, RMS     4.024696    2.589323
  FORCE total and by dimension    5.178647    3.986713
  Stress total and by dimension    3.421309    3.022186
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    4.2998667788875213E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      1.67682457      1.21202335      0.32193825
     -0.00000000      1.91807678     -0.92139665
     -1.67682457      1.21202335      0.32193825
     -0.00000000     -4.34212349      0.59314656
 OPT: LBFGS, DeltaR:
      0.06945601      0.04146753      0.01687448
      0.00000000     -0.04454281     -0.00133260
     -0.06945601      0.04146753      0.01687448
      0.00000000     -0.03839224      0.17923791
 OPT: LBFGS, itr, rho:            9  0.86212191459419585     
 OPT: LBFGS, bound:            9
 OPT: LBFGS: positions in Cartesian coordinates
      3.81788269      3.97147522      4.19798461
      3.00000000      2.55255503      4.19610172
      2.18211731      3.97147522      4.19798461
      3.00000000      3.50378752      3.80378958
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.4531: real time    0.4565
    FEWALD:  cpu time    0.0000: real time    0.0003
    ORTHCH:  cpu time    0.0000: real time    0.0032
     LOOP+:  cpu time    3.0938: real time    3.1467


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


    POTLOK:  cpu time    0.1250: real time    0.1195
    SETDIJ:  cpu time    0.0000: real time    0.0028
     EDDAV:  cpu time    0.0312: real time    0.0402
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0127
    MIXING:  cpu time    0.0156: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1811

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1354925E+00  (-0.8177809E+01)
 number of electron       8.0000054 magnetization 
 augmentation part        0.2830803 magnetization 

 Broyden mixing:
  rms(total) = 0.16648E+00    rms(broyden)= 0.16351E+00
  rms(prec ) = 0.20845E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97022807
  -Hartree energ DENC   =      -308.64753749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88784095
  PAW double counting   =       569.31646452     -570.90053291
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.66914312
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43309570 eV

  energy without entropy =      -19.44469151  energy(sigma->0) =      -19.43696097


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1101
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0469: real time    0.0521
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0147
    MIXING:  cpu time    0.0000: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1852

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7649986E-01  (-0.1213069E+00)
 number of electron       8.0000056 magnetization 
 augmentation part        0.3058688 magnetization 

 Broyden mixing:
  rms(total) = 0.11567E+00    rms(broyden)= 0.11531E+00
  rms(prec ) = 0.16004E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  0.7913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97022807
  -Hartree energ DENC   =      -307.12398316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79684819
  PAW double counting   =       570.01277649     -571.56453973
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.21050970
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.50959556 eV

  energy without entropy =      -19.52119137  energy(sigma->0) =      -19.51346083


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1120
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0463
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0140
    MIXING:  cpu time    0.0000: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1806

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2005487E-01  (-0.4948032E-02)
 number of electron       8.0000056 magnetization 
 augmentation part        0.3005343 magnetization 

 Broyden mixing:
  rms(total) = 0.68164E-01    rms(broyden)= 0.68154E-01
  rms(prec ) = 0.90239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5174
  0.7535  2.2812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97022807
  -Hartree energ DENC   =      -308.09026265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84654991
  PAW double counting   =       571.27804730     -572.83613057
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.26755701
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48954068 eV

  energy without entropy =      -19.50113649  energy(sigma->0) =      -19.49340595


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




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


    POTLOK:  cpu time    0.1094: real time    0.1107
    SETDIJ:  cpu time    0.0000: real time    0.0022
     EDDAV:  cpu time    0.0781: real time    0.0692
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0134
    MIXING:  cpu time    0.0156: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2001

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2982571E-03  (-0.6952933E-02)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2948035 magnetization 

 Broyden mixing:
  rms(total) = 0.26983E-01    rms(broyden)= 0.26967E-01
  rms(prec ) = 0.39882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3945
  2.3752  0.9041  0.9041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97022807
  -Hartree energ DENC   =      -308.89011119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88167266
  PAW double counting   =       570.17802483     -571.73371961
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.50551798
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48983894 eV

  energy without entropy =      -19.50143475  energy(sigma->0) =      -19.49370421


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1082
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0393
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0129
    MIXING:  cpu time    0.0156: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1696

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9769900E-03  (-0.1070012E-02)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2977536 magnetization 

 Broyden mixing:
  rms(total) = 0.80108E-02    rms(broyden)= 0.79994E-02
  rms(prec ) = 0.12114E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3022
  2.4013  0.7719  1.0177  1.0177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97022807
  -Hartree energ DENC   =      -308.36098608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85273350
  PAW double counting   =       569.37164629     -570.92029596
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.01177205
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48886195 eV

  energy without entropy =      -19.50045776  energy(sigma->0) =      -19.49272722


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1205
    SETDIJ:  cpu time    0.0156: real time    0.0034
     EDDAV:  cpu time    0.0625: real time    0.0605
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0118
    MIXING:  cpu time    0.0156: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2017

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3208270E-03  (-0.2875559E-04)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2978409 magnetization 

 Broyden mixing:
  rms(total) = 0.39118E-02    rms(broyden)= 0.39091E-02
  rms(prec ) = 0.76456E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3953
  2.4272  1.6260  0.8514  1.0359  1.0359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97022807
  -Hartree energ DENC   =      -308.31462462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84992118
  PAW double counting   =       569.89404731     -571.44263663
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.05570237
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48918278 eV

  energy without entropy =      -19.50077859  energy(sigma->0) =      -19.49304805


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1149
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0625: real time    0.0583
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0122
    MIXING:  cpu time    0.0000: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1946

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6634419E-03  (-0.3016264E-04)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2981379 magnetization 

 Broyden mixing:
  rms(total) = 0.21692E-02    rms(broyden)= 0.21669E-02
  rms(prec ) = 0.47154E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4480
  2.5253  2.1195  0.8830  0.8830  1.1386  1.1386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97022807
  -Hartree energ DENC   =      -308.22593021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84445848
  PAW double counting   =       569.96812952     -571.51602986
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14028649
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48984622 eV

  energy without entropy =      -19.50144203  energy(sigma->0) =      -19.49371149


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1228
    SETDIJ:  cpu time    0.0000: real time    0.0028
     EDDAV:  cpu time    0.0469: real time    0.0496
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0077
    MIXING:  cpu time    0.0000: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1885

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4314334E-03  (-0.1147035E-04)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2979501 magnetization 

 Broyden mixing:
  rms(total) = 0.99226E-03    rms(broyden)= 0.99202E-03
  rms(prec ) = 0.24189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6051
  3.1111  2.4876  1.5020  0.8686  1.0110  1.1277  1.1277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97022807
  -Hartree energ DENC   =      -308.24028942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84490208
  PAW double counting   =       569.90336844     -571.45159568
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.12647543
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49027765 eV

  energy without entropy =      -19.50187346  energy(sigma->0) =      -19.49414292


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1209
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0312: real time    0.0371
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0119
    MIXING:  cpu time    0.0156: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1788

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4389910E-03  (-0.1270157E-04)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2979191 magnetization 

 Broyden mixing:
  rms(total) = 0.43033E-03    rms(broyden)= 0.43005E-03
  rms(prec ) = 0.80782E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7759
  4.4479  2.5358  1.7420  1.4473  1.0943  1.0943  0.8813  0.9642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97022807
  -Hartree energ DENC   =      -308.22962650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84406515
  PAW double counting   =       569.83163645     -571.38001229
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13659180
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49071664 eV

  energy without entropy =      -19.50231245  energy(sigma->0) =      -19.49458191


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1202
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0625: real time    0.0516
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0120
    MIXING:  cpu time    0.0000: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1911

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9695299E-04  (-0.1859526E-05)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2979284 magnetization 

 Broyden mixing:
  rms(total) = 0.24205E-03    rms(broyden)= 0.24198E-03
  rms(prec ) = 0.41766E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9730
  5.7550  2.6394  2.5136  1.7694  1.0762  1.0762  1.1247  0.9013  0.9013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97022807
  -Hartree energ DENC   =      -308.22730020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84384166
  PAW double counting   =       569.85995262     -571.40833228
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13878774
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49081360 eV

  energy without entropy =      -19.50240941  energy(sigma->0) =      -19.49467887


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1243
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0422
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0095
    MIXING:  cpu time    0.0156: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1845

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4462954E-04  (-0.1109657E-05)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2979349 magnetization 

 Broyden mixing:
  rms(total) = 0.83907E-04    rms(broyden)= 0.83880E-04
  rms(prec ) = 0.13855E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0492
  6.2877  3.0689  2.5323  1.8042  1.8042  1.0921  1.0921  0.8815  0.9644  0.9644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97022807
  -Hartree energ DENC   =      -308.22869883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84384058
  PAW double counting   =       569.93775642     -571.48615411
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13741465
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49085823 eV

  energy without entropy =      -19.50245404  energy(sigma->0) =      -19.49472350


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




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


    POTLOK:  cpu time    0.1250: real time    0.1361
    SETDIJ:  cpu time    0.0156: real time    0.0035
     EDDAV:  cpu time    0.0625: real time    0.0614
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0104
    MIXING:  cpu time    0.0156: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2159

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6611112E-05  (-0.1264949E-06)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2979359 magnetization 

 Broyden mixing:
  rms(total) = 0.33892E-04    rms(broyden)= 0.33883E-04
  rms(prec ) = 0.53234E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0849
  6.5234  3.5697  2.4528  2.4528  1.7440  1.0811  1.0811  1.2249  0.8807  0.9616
  0.9616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97022807
  -Hartree energ DENC   =      -308.22922832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84385837
  PAW double counting   =       569.92360042     -571.47199203
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13691563
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49086484 eV

  energy without entropy =      -19.50246065  energy(sigma->0) =      -19.49473011


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1151
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0312: real time    0.0304
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1406: real time    0.1488

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7349975E-06  (-0.1077618E-07)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2979359 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97022807
  -Hartree energ DENC   =      -308.22871995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84382699
  PAW double counting   =       569.90955875     -571.45793745
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13740626
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49086557 eV

  energy without entropy =      -19.50246138  energy(sigma->0) =      -19.49473084


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9342       2 -42.8553       3 -42.9342       4 -72.5518



 E-fermi :  -5.7192     XC(G=0):  -1.6766     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8483      2.00000
      2     -10.9416      2.00000
      3     -10.8912      2.00000
      4      -5.8875      2.00000
      5      -1.1386     -0.00000
      6       1.4706      0.00000
      7       1.6363      0.00000
      8       1.7569      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
 -2.360  -4.070   0.001   0.001   0.002
 -4.070  -6.935   0.003   0.002   0.006
  0.001   0.003  -0.330   0.001   0.003
  0.001   0.002   0.001  -0.331   0.002
  0.002   0.006   0.003   0.002  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.863  -0.775  -0.269  -0.216  -0.471
 -0.775   0.182   0.055   0.047   0.095
 -0.269   0.055   0.030   0.011   0.028
 -0.216   0.047   0.011   0.036   0.020
 -0.471   0.095   0.028   0.020   0.063


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


    CHARGE:  cpu time    0.0000: real time    0.0069
    FORLOC:  cpu time    0.0156: real time    0.0067
    FORNL :  cpu time    0.0000: real time    0.0075
    STRESS:  cpu time    0.0625: real time    0.0629
    FORCOR:  cpu time    0.0938: real time    0.0992
    FORHAR:  cpu time    0.0312: real time    0.0365
    MIXING:  cpu time    0.0156: real time    0.0054
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      71.78757    42.39986   -58.21723    -0.00000     0.32118    -0.00000
  Hartree   133.83072   107.35313    67.04681    -0.00000     0.01559    -0.00000
  E(xc)     -30.75668   -30.75936   -31.00416     0.00000    -0.00048     0.00000
  Local    -275.11148  -219.61115   -99.08686     0.00000    -0.19751     0.00000
  n-local   -21.82686   -21.76399   -23.78480    -0.00000    -0.01249    -0.00000
  augment     1.18613     1.18893     1.76379     0.00000    -0.00212    -0.00000
  Kinetic   119.68690   119.68082   141.77755    -0.00000    -0.01776     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.51661    -0.82468    -0.81780     0.00000     0.10641     0.00000
  in kB      -2.46341    -3.93239    -3.89957     0.00000     0.50738     0.00000
  external pressure =       -3.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.554E+02 -.323E+02 -.240E+02   0.612E+02 0.357E+02 0.266E+02   -.577E+01 -.330E+01 -.255E+01   0.131E-03 0.102E-03 0.113E-03
   0.141E-13 0.645E+02 -.234E+02   -.408E-15 -.709E+02 0.258E+02   0.000E+00 0.650E+01 -.245E+01   0.605E-15 -.139E-03 0.112E-03
   0.554E+02 -.323E+02 -.240E+02   -.612E+02 0.357E+02 0.266E+02   0.577E+01 -.330E+01 -.255E+01   -.131E-03 0.102E-03 0.113E-03
   0.954E-13 0.321E+00 0.494E+02   0.951E-16 -.490E+00 -.789E+02   0.000E+00 -.124E+00 0.295E+02   0.121E-13 0.429E-04 0.618E-03
 -----------------------------------------------------------------------------------------------
   -.160E-12 0.218E+00 -.220E+02   0.951E-16 -.361E-14 0.000E+00   0.000E+00 -.218E+00 0.220E+02   0.134E-13 0.107E-03 0.956E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81788      3.97148      4.19798         0.071118      0.056709      0.033384
      3.00000      2.55256      4.19610         0.000000      0.180229     -0.086887
      2.18212      3.97148      4.19798        -0.071118      0.056709      0.033384
      3.00000      3.50379      3.80379         0.000000     -0.293646      0.020118
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000108     -0.000157


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49086557 eV

  energy  without entropy=      -19.50246138  energy(sigma->0) =      -19.49473084

 d Force = 0.1911548E+00[-0.216E-01, 0.404E+00]  d Energy = 0.1932618E+00-0.211E-02
 d Force =-0.1978218E+01[-0.444E+00,-0.351E+01]  d Ewald  =-0.2006570E+01 0.284E-01


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


    POTLOK:  cpu time    0.0938: real time    0.0987


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.12745      0.07460     -0.48664
      0.00000     -0.13244     -0.48201
     -0.12745      0.07460     -0.48664
      0.00000     -0.01676      0.48228

 NEB: forces: par spring, perp REAL, dneb     0.074463    0.380429    0.000000
 NEB: distance to prev, next image, angle between     0.391948    0.406840  119.061079
 NEB: projections on to tangent (spring, REAL)     0.074463    0.026730

 stress matrix after NEB project (eV)
     -0.51661      0.00000      0.00000
      0.00000     -0.82468      0.10641
      0.00000      0.10641     -0.81780
  FORCES: max atom, RMS     0.297589    0.193824
  FORCE total and by dimension    0.387648    0.294446
  Stress total and by dimension    1.280009    0.824680
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    3.1873451600482688E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -1.48562847     -1.10225237     -0.20734089
     -0.00000000     -2.07665416      0.99488229
      1.48562847     -1.10225237     -0.20734089
     -0.00000000      4.28115890     -0.59476833
 OPT: LBFGS, DeltaR:
     -0.05332118     -0.03253834     -0.01052225
      0.00000000      0.02655100      0.00344581
      0.05332118     -0.03253834     -0.01052225
      0.00000000      0.03852568     -0.13658459
 OPT: LBFGS, itr, rho:           10   1.0883645509017270     
 OPT: LBFGS, bound:           10
 OPT: LBFGS: positions in Cartesian coordinates
      3.81622757      3.97078398      4.19827718
      3.00000000      2.55899949      4.19385958
      2.18377243      3.97078398      4.19827718
      3.00000000      3.49872554      3.80199417
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0339
    FEWALD:  cpu time    0.0000: real time    0.0003
    ORTHCH:  cpu time    0.0000: real time    0.0031
     LOOP+:  cpu time    2.7656: real time    2.7878


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


    POTLOK:  cpu time    0.1406: real time    0.1292
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0440
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0128
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1948

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2705278E-06  (-0.1549942E-01)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2991923 magnetization 

 Broyden mixing:
  rms(total) = 0.10954E-01    rms(broyden)= 0.10918E-01
  rms(prec ) = 0.14291E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.58347408
  -Hartree energ DENC   =      -308.57431201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86214623
  PAW double counting   =       569.90287573     -571.45125670
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.42337617
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49086457 eV

  energy without entropy =      -19.50246038  energy(sigma->0) =      -19.49472984


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1344
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0625: real time    0.0654
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0132
    MIXING:  cpu time    0.0000: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2218

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7213231E-04  (-0.1883086E-03)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2989871 magnetization 

 Broyden mixing:
  rms(total) = 0.61665E-02    rms(broyden)= 0.61620E-02
  rms(prec ) = 0.78445E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6647
  1.6647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.58347408
  -Hartree energ DENC   =      -308.69450129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86874323
  PAW double counting   =       571.20502616     -572.75498828
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.30813061
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49079243 eV

  energy without entropy =      -19.50238825  energy(sigma->0) =      -19.49465770


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1209
    SETDIJ:  cpu time    0.0000: real time    0.0024
     EDDAV:  cpu time    0.0469: real time    0.0399
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0078
    MIXING:  cpu time    0.0000: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1744

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5378780E-04  (-0.2974140E-04)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2987091 magnetization 

 Broyden mixing:
  rms(total) = 0.17557E-02    rms(broyden)= 0.17527E-02
  rms(prec ) = 0.21695E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5205
  1.2307  1.8102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.58347408
  -Hartree energ DENC   =      -308.75349577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87186147
  PAW double counting   =       572.38477384     -573.93584281
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.25109373
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49073865 eV

  energy without entropy =      -19.50233446  energy(sigma->0) =      -19.49460392


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




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


    POTLOK:  cpu time    0.1406: real time    0.1319
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0443
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0112
    MIXING:  cpu time    0.0156: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1954

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2353818E-05  (-0.4297990E-05)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2988264 magnetization 

 Broyden mixing:
  rms(total) = 0.84949E-03    rms(broyden)= 0.84922E-03
  rms(prec ) = 0.97590E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5376
  2.3199  1.1464  1.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.58347408
  -Hartree energ DENC   =      -308.72775634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87043243
  PAW double counting   =       572.51309025     -574.06392750
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.27563820
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49074100 eV

  energy without entropy =      -19.50233681  energy(sigma->0) =      -19.49460627


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1287
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0469: real time    0.0457
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0108
    MIXING:  cpu time    0.0000: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1931

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1577104E-05  (-0.2204154E-06)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2988071 magnetization 

 Broyden mixing:
  rms(total) = 0.30030E-03    rms(broyden)= 0.30028E-03
  rms(prec ) = 0.42149E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6052
  2.4997  1.6151  1.2789  1.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.58347408
  -Hartree energ DENC   =      -308.73241234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87067258
  PAW double counting   =       572.76105563     -574.31206675
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.27105006
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49074258 eV

  energy without entropy =      -19.50233839  energy(sigma->0) =      -19.49460785


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1319
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0312: real time    0.0413
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1776

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8781080E-06  (-0.8175426E-07)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2988071 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.58347408
  -Hartree energ DENC   =      -308.72987075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87052349
  PAW double counting   =       572.82124670     -574.37227164
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.27342961
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49074346 eV

  energy without entropy =      -19.50233927  energy(sigma->0) =      -19.49460873


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9178       2 -42.9668       3 -42.9178       4 -72.5478



 E-fermi :  -5.7297     XC(G=0):  -1.6786     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8818      2.00000
      2     -10.9476      2.00000
      3     -10.9092      2.00000
      4      -5.8981      2.00000
      5      -1.1341     -0.00000
      6       1.4589      0.00000
      7       1.6420      0.00000
      8       1.7777      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
 -2.360  -4.070   0.001   0.001   0.002
 -4.070  -6.934   0.003   0.002   0.006
  0.001   0.003  -0.330   0.001   0.003
  0.001   0.002   0.001  -0.331   0.002
  0.002   0.006   0.003   0.002  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.856  -0.774  -0.269  -0.216  -0.467
 -0.774   0.182   0.055   0.047   0.095
 -0.269   0.055   0.030   0.011   0.027
 -0.216   0.047   0.011   0.036   0.020
 -0.467   0.095   0.027   0.020   0.062


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


    CHARGE:  cpu time    0.0000: real time    0.0112
    FORLOC:  cpu time    0.0156: real time    0.0105
    FORNL :  cpu time    0.0000: real time    0.0089
    STRESS:  cpu time    0.0469: real time    0.0584
    FORCOR:  cpu time    0.1250: real time    0.1222
    FORHAR:  cpu time    0.0312: real time    0.0350
    MIXING:  cpu time    0.0156: real time    0.0054
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      71.08259    43.27871   -57.77785    -0.00000     0.13168     0.00000
  Hartree   133.92563   107.50304    67.29950    -0.00000     0.08561    -0.00000
  E(xc)     -30.78747   -30.78719   -31.03046     0.00000     0.00108    -0.00000
  Local    -274.77296  -220.30091   -99.71234    -0.00000    -0.21854    -0.00000
  n-local   -21.86169   -21.87089   -23.84326    -0.00000     0.01904    -0.00000
  augment     1.19129     1.18791     1.76394     0.00000    -0.00188     0.00000
  Kinetic   119.97850   119.82883   141.82411     0.00000    -0.10052    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.55703    -0.47341    -0.78926     0.00000    -0.08352     0.00000
  in kB      -2.65612    -2.25738    -3.76350     0.00000    -0.39825     0.00000
  external pressure =       -2.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.552E+02 -.325E+02 -.240E+02   0.610E+02 0.359E+02 0.266E+02   -.572E+01 -.331E+01 -.255E+01   -.146E-03 -.183E-04 0.105E-03
   0.143E-13 0.652E+02 -.239E+02   0.396E-15 -.722E+02 0.266E+02   0.000E+00 0.672E+01 -.257E+01   0.111E-14 0.223E-03 0.841E-04
   0.552E+02 -.325E+02 -.240E+02   -.610E+02 0.359E+02 0.266E+02   0.572E+01 -.331E+01 -.255E+01   0.146E-03 -.183E-04 0.105E-03
   0.959E-13 -.234E+00 0.500E+02   0.951E-16 0.453E+00 -.798E+02   0.000E+00 -.174E-01 0.297E+02   0.114E-13 -.432E-03 0.699E-03
 -----------------------------------------------------------------------------------------------
   0.295E-12 -.786E-01 -.220E+02   0.951E-16 -.716E-14 0.000E+00   0.000E+00 0.793E-01 0.220E+02   0.130E-13 -.246E-03 0.993E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81623      3.97078      4.19828         0.047061      0.019198     -0.007277
      3.00000      2.55900      4.19386         0.000000     -0.239835      0.078081
      2.18377      3.97078      4.19828        -0.047061      0.019198     -0.007277
      3.00000      3.49873      3.80199         0.000000      0.201439     -0.063527
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000438      0.000075


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49074346 eV

  energy  without entropy=      -19.50233927  energy(sigma->0) =      -19.49460873

 d Force =-0.1502818E-03[-0.281E-02, 0.251E-02]  d Energy =-0.1221166E-03-0.282E-04
 d Force =-0.6132826E+00[-0.620E+00,-0.607E+00]  d Ewald  =-0.6132460E+00-0.366E-04


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


    POTLOK:  cpu time    0.1094: real time    0.1093


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.13492      0.07770     -0.48370
      0.00000     -0.16295     -0.47292
     -0.13492      0.07770     -0.48370
      0.00000      0.00756      0.48304

 NEB: forces: par spring, perp REAL, dneb     0.081076    0.336875    0.000000
 NEB: distance to prev, next image, angle between     0.393703    0.409919  118.145387
 NEB: projections on to tangent (spring, REAL)     0.081076   -0.004286

 stress matrix after NEB project (eV)
     -0.55703      0.00000      0.00000
      0.00000     -0.47341     -0.08352
      0.00000     -0.08352     -0.78926
  FORCES: max atom, RMS     0.256532    0.173247
  FORCE total and by dimension    0.346494    0.253745
  Stress total and by dimension    1.082256    0.789261
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    6.9610199093156078E-003
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.01862295      0.03443909      0.05872283
     -0.00000000      0.42765157     -0.14760582
     -0.01862295      0.03443909      0.05872283
     -0.00000000     -0.49652975      0.06543164
 OPT: LBFGS, DeltaR:
     -0.00165512     -0.00069124      0.00029257
      0.00000000      0.00644446     -0.00224213
      0.00165512     -0.00069124      0.00029257
      0.00000000     -0.00506198     -0.00179540
 OPT: LBFGS, itr, rho:           11   58.692296407894993     
 OPT: LBFGS, bound:           11
 OPT: LBFGS: positions in Cartesian coordinates
      3.82110828      3.97348902      4.19783506
      3.00000000      2.55173571      4.19420708
      2.17889172      3.97348902      4.19783506
      3.00000000      3.50057924      3.81378349
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0312
    FEWALD:  cpu time    0.0000: real time    0.0006
    ORTHCH:  cpu time    0.0000: real time    0.0020
     LOOP+:  cpu time    1.5469: real time    1.5585


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


    POTLOK:  cpu time    0.1406: real time    0.1346
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0449
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0160
    MIXING:  cpu time    0.0000: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2047

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3510498E-03  (-0.5780706E-01)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2996229 magnetization 

 Broyden mixing:
  rms(total) = 0.12882E-01    rms(broyden)= 0.12610E-01
  rms(prec ) = 0.15505E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.20803058
  -Hartree energ DENC   =      -308.42625856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85215955
  PAW double counting   =       572.82537618     -574.37639599
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18358967
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49109363 eV

  energy without entropy =      -19.50268944  energy(sigma->0) =      -19.49495890


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1318
    SETDIJ:  cpu time    0.0000: real time    0.0025
     EDDAV:  cpu time    0.0469: real time    0.0397
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0131
    MIXING:  cpu time    0.0000: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1914

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1413855E-03  (-0.3256004E-03)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2994541 magnetization 

 Broyden mixing:
  rms(total) = 0.78772E-02    rms(broyden)= 0.78546E-02
  rms(prec ) = 0.10004E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5189
  1.5189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.20803058
  -Hartree energ DENC   =      -308.43269920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85311540
  PAW double counting   =       572.54656326     -574.09850574
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17732359
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49123501 eV

  energy without entropy =      -19.50283082  energy(sigma->0) =      -19.49510028


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1297
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0542
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0104
    MIXING:  cpu time    0.0000: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2022

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2500135E-04  (-0.2230842E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2996884 magnetization 

 Broyden mixing:
  rms(total) = 0.28716E-02    rms(broyden)= 0.28690E-02
  rms(prec ) = 0.36547E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6438
  0.9320  2.3557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.20803058
  -Hartree energ DENC   =      -308.40969037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85284636
  PAW double counting   =       572.12555031     -573.67808927
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19944189
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49121001 eV

  energy without entropy =      -19.50280582  energy(sigma->0) =      -19.49507528


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




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


    POTLOK:  cpu time    0.1250: real time    0.1250
    SETDIJ:  cpu time    0.0156: real time    0.0035
     EDDAV:  cpu time    0.0312: real time    0.0428
       DOS:  cpu time    0.0156: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0123
    MIXING:  cpu time    0.0156: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1900

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8325539E-05  (-0.3903121E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2996541 magnetization 

 Broyden mixing:
  rms(total) = 0.76350E-03    rms(broyden)= 0.76316E-03
  rms(prec ) = 0.12625E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5391
  2.4470  1.0852  1.0852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.20803058
  -Hartree energ DENC   =      -308.43218162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85456746
  PAW double counting   =       571.99931253     -573.55253765
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17799391
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49121834 eV

  energy without entropy =      -19.50281415  energy(sigma->0) =      -19.49508361


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1267
    SETDIJ:  cpu time    0.0000: real time    0.0031
     EDDAV:  cpu time    0.0312: real time    0.0319
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0094
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1757

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5131786E-05  (-0.7309480E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2995860 magnetization 

 Broyden mixing:
  rms(total) = 0.33623E-03    rms(broyden)= 0.33559E-03
  rms(prec ) = 0.69524E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6688
  2.5855  0.9826  1.5535  1.5535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.20803058
  -Hartree energ DENC   =      -308.44595856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85537563
  PAW double counting   =       571.97971347     -573.53310179
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16486707
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49122347 eV

  energy without entropy =      -19.50281928  energy(sigma->0) =      -19.49508874


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1245
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0395
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0091
    MIXING:  cpu time    0.0000: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1799

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9824726E-05  (-0.2160648E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2996161 magnetization 

 Broyden mixing:
  rms(total) = 0.21798E-03    rms(broyden)= 0.21796E-03
  rms(prec ) = 0.43276E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5479
  2.5429  2.1497  1.1791  0.9339  0.9339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.20803058
  -Hartree energ DENC   =      -308.44291547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85523893
  PAW double counting   =       571.92036407     -573.47365022
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16788545
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49123329 eV

  energy without entropy =      -19.50282910  energy(sigma->0) =      -19.49509856


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1051
    SETDIJ:  cpu time    0.0000: real time    0.0029
     EDDAV:  cpu time    0.0312: real time    0.0333
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0092
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1552

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7275331E-05  (-0.1952626E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2995863 magnetization 

 Broyden mixing:
  rms(total) = 0.15046E-03    rms(broyden)= 0.15038E-03
  rms(prec ) = 0.28712E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5683
  2.4621  2.4621  1.2597  1.2597  0.9831  0.9831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.20803058
  -Hartree energ DENC   =      -308.44994884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85560293
  PAW double counting   =       571.93181930     -573.48514755
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16118127
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49124057 eV

  energy without entropy =      -19.50283638  energy(sigma->0) =      -19.49510584


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1120
    SETDIJ:  cpu time    0.0000: real time    0.0030
     EDDAV:  cpu time    0.0312: real time    0.0319
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0110
    MIXING:  cpu time    0.0156: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1629

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6125115E-05  (-0.8415686E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2995920 magnetization 

 Broyden mixing:
  rms(total) = 0.74353E-04    rms(broyden)= 0.74343E-04
  rms(prec ) = 0.13613E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7864
  3.8063  2.5445  1.5667  1.5667  1.0020  1.0094  1.0094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.20803058
  -Hartree energ DENC   =      -308.44970843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85558682
  PAW double counting   =       571.94032703     -573.49365586
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16141110
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49124669 eV

  energy without entropy =      -19.50284250  energy(sigma->0) =      -19.49511196


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1087
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0312: real time    0.0397
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0111
    MIXING:  cpu time    0.0156: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1693

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2530328E-05  (-0.3517064E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2995984 magnetization 

 Broyden mixing:
  rms(total) = 0.24766E-04    rms(broyden)= 0.24727E-04
  rms(prec ) = 0.53285E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9243
  4.9570  2.5487  2.0193  1.5946  1.0335  1.0335  0.9526  1.2555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.20803058
  -Hartree energ DENC   =      -308.44868513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85554011
  PAW double counting   =       571.94395035     -573.49727693
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16239249
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49124922 eV

  energy without entropy =      -19.50284504  energy(sigma->0) =      -19.49511449


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1155
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0312: real time    0.0338
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0077
    MIXING:  cpu time    0.0000: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1646

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1119566E-05  (-0.1188149E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2995970 magnetization 

 Broyden mixing:
  rms(total) = 0.14094E-04    rms(broyden)= 0.14088E-04
  rms(prec ) = 0.25789E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0248
  5.7521  2.7159  2.5628  1.5994  1.5994  1.0202  1.0202  0.9470  1.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.20803058
  -Hartree energ DENC   =      -308.44845872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85553589
  PAW double counting   =       571.94840595     -573.50173771
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16261061
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49125034 eV

  energy without entropy =      -19.50284615  energy(sigma->0) =      -19.49511561


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.0986
    SETDIJ:  cpu time    0.0000: real time    0.0023
     EDDAV:  cpu time    0.0312: real time    0.0315
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1250: real time    0.1326

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2726209E-06  (-0.3663777E-08)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2995970 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.20803058
  -Hartree energ DENC   =      -308.44785767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85550775
  PAW double counting   =       571.94770550     -573.50103217
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16318889
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49125062 eV

  energy without entropy =      -19.50284643  energy(sigma->0) =      -19.49511589


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9180       2 -42.9198       3 -42.9180       4 -72.5410



 E-fermi :  -5.6764     XC(G=0):  -1.6759     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8349      2.00000
      2     -10.9539      2.00000
      3     -10.9480      2.00000
      4      -5.8448      2.00000
      5      -1.1346     -0.00000
      6       1.4639      0.00000
      7       1.6388      0.00000
      8       1.7672      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
 -2.360  -4.070   0.001   0.001   0.002
 -4.070  -6.934   0.003   0.002   0.006
  0.001   0.003  -0.330   0.001   0.003
  0.001   0.002   0.001  -0.331   0.002
  0.002   0.006   0.003   0.002  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.856  -0.774  -0.270  -0.209  -0.470
 -0.774   0.181   0.055   0.046   0.095
 -0.270   0.055   0.030   0.011   0.028
 -0.209   0.046   0.011   0.036   0.019
 -0.470   0.095   0.028   0.019   0.062


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


    CHARGE:  cpu time    0.0156: real time    0.0095
    FORLOC:  cpu time    0.0156: real time    0.0093
    FORNL :  cpu time    0.0000: real time    0.0097
    STRESS:  cpu time    0.0469: real time    0.0557
    FORCOR:  cpu time    0.1094: real time    0.1016
    FORHAR:  cpu time    0.0312: real time    0.0371
    MIXING:  cpu time    0.0000: real time    0.0049
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      72.19650    43.81153   -59.80002    -0.00000     0.21324     0.00000
  Hartree   134.05333   107.61054    66.78421    -0.00000     0.06172    -0.00000
  E(xc)     -30.76619   -30.76699   -31.02386    -0.00000     0.00056    -0.00000
  Local    -275.68219  -220.83398   -97.64951     0.00000    -0.22031    -0.00000
  n-local   -21.88336   -21.86641   -23.86617    -0.00000     0.00764    -0.00000
  augment     1.18836     1.18756     1.78134     0.00000    -0.00214    -0.00000
  Kinetic   119.57476   119.47888   142.31015     0.00000    -0.07401    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.63170    -0.69179    -0.77678     0.00000    -0.01331     0.00000
  in kB      -3.01221    -3.29874    -3.70400     0.00000    -0.06348     0.00000
  external pressure =       -3.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.555E+02 -.326E+02 -.233E+02   0.612E+02 0.359E+02 0.258E+02   -.577E+01 -.332E+01 -.246E+01   0.198E-04 0.648E-05 0.243E-04
   0.148E-13 0.652E+02 -.230E+02   0.913E-15 -.719E+02 0.255E+02   0.000E+00 0.667E+01 -.244E+01   0.941E-15 -.232E-04 0.211E-04
   0.555E+02 -.326E+02 -.233E+02   -.612E+02 0.359E+02 0.258E+02   0.577E+01 -.332E+01 -.246E+01   -.198E-04 0.648E-05 0.243E-04
   0.974E-13 -.315E-01 0.481E+02   0.720E-14 0.106E+00 -.771E+02   0.000E+00 -.562E-01 0.290E+02   0.774E-14 0.547E-05 0.156E-03
 -----------------------------------------------------------------------------------------------
   0.524E-12 0.297E-01 -.216E+02   -.701E-14 -.361E-14 0.142E-13   0.000E+00 -.296E-01 0.216E+02   0.926E-14 -.481E-05 0.226E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.82111      3.97349      4.19784         0.000617      0.001230      0.028848
      3.00000      2.55174      4.19421         0.000000     -0.020762      0.037521
      2.17889      3.97349      4.19784        -0.000617      0.001230      0.028848
      3.00000      3.50058      3.81378         0.000000      0.018301     -0.095217
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000127     -0.000465


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49125062 eV

  energy  without entropy=      -19.50284643  energy(sigma->0) =      -19.49511589

 d Force = 0.5128967E-03[-0.938E-03, 0.196E-02]  d Energy = 0.5071609E-03 0.574E-05
 d Force = 0.3754154E+00[ 0.391E+00, 0.359E+00]  d Ewald  = 0.3754435E+00-0.281E-04


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


    POTLOK:  cpu time    0.1094: real time    0.1010


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.12585      0.07296     -0.49334
      0.00000     -0.14397     -0.48429
     -0.12585      0.07296     -0.49334
      0.00000     -0.00196      0.46437

 NEB: forces: par spring, perp REAL, dneb     0.064223    0.072395    0.000000
 NEB: distance to prev, next image, angle between     0.388166    0.401011  121.703603
 NEB: projections on to tangent (spring, REAL)     0.064223   -0.087563

 stress matrix after NEB project (eV)
     -0.63170      0.00000      0.00000
      0.00000     -0.69179     -0.01331
      0.00000     -0.01331     -0.77678
  FORCES: max atom, RMS     0.055777    0.048388
  FORCE total and by dimension    0.096776    0.046034
  Stress total and by dimension    1.217117    0.776782
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    4.6845246811785542E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.03885974      0.01352509     -0.00253297
     -0.00000000     -0.21113100      0.07369978
     -0.03885974      0.01352509     -0.00253297
     -0.00000000      0.18408082      0.00243918
 OPT: LBFGS, DeltaR:
      0.00488071      0.00270504     -0.00044212
      0.00000000     -0.00726378      0.00034750
     -0.00488071      0.00270504     -0.00044212
      0.00000000      0.00185370      0.01178931
 OPT: LBFGS, itr, rho:           12   179.02429622953895     
 OPT: LBFGS, bound:           12
 OPT: LBFGS: positions in Cartesian coordinates
      3.82205256      3.97411645      4.19521586
      3.00000000      2.55028488      4.19190064
      2.17794744      3.97411645      4.19521586
      3.00000000      3.50077523      3.81208826
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0625: real time    0.0742
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0156: real time    0.0033
     LOOP+:  cpu time    2.3438: real time    2.3407


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


    POTLOK:  cpu time    0.1406: real time    0.1447
    SETDIJ:  cpu time    0.0156: real time    0.0044
     EDDAV:  cpu time    0.0312: real time    0.0437
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0150
    MIXING:  cpu time    0.0156: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2125

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1362712E-03  (-0.2576700E-02)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2992716 magnetization 

 Broyden mixing:
  rms(total) = 0.40892E-02    rms(broyden)= 0.40569E-02
  rms(prec ) = 0.49123E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.00636369
  -Hartree energ DENC   =      -308.35039932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85063530
  PAW double counting   =       571.94605633     -573.49938234
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.05397202
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49111407 eV

  energy without entropy =      -19.50270988  energy(sigma->0) =      -19.49497934


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1277
    SETDIJ:  cpu time    0.0000: real time    0.0025
     EDDAV:  cpu time    0.0312: real time    0.0383
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0114
    MIXING:  cpu time    0.0000: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1852

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2659430E-04  (-0.4218544E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2993116 magnetization 

 Broyden mixing:
  rms(total) = 0.21374E-02    rms(broyden)= 0.21355E-02
  rms(prec ) = 0.26557E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3414
  1.3414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.00636369
  -Hartree energ DENC   =      -308.30759712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84814997
  PAW double counting   =       571.51260498     -573.06553293
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.09471354
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49114067 eV

  energy without entropy =      -19.50273648  energy(sigma->0) =      -19.49500594


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1204
    SETDIJ:  cpu time    0.0000: real time    0.0027
     EDDAV:  cpu time    0.0469: real time    0.0375
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0121
    MIXING:  cpu time    0.0000: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1759

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1236843E-05  (-0.1456051E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2993563 magnetization 

 Broyden mixing:
  rms(total) = 0.94330E-03    rms(broyden)= 0.94299E-03
  rms(prec ) = 0.11418E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6174
  1.0332  2.2017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.00636369
  -Hartree energ DENC   =      -308.28941745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84705917
  PAW double counting   =       571.24862269     -572.80128968
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11206213
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49113943 eV

  energy without entropy =      -19.50273524  energy(sigma->0) =      -19.49500470


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1396
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0469: real time    0.0501
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1938

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7176520E-06  (-0.3869548E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2993563 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.00636369
  -Hartree energ DENC   =      -308.28735432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84688668
  PAW double counting   =       571.08853258     -572.64112587
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11402719
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49114015 eV

  energy without entropy =      -19.50273596  energy(sigma->0) =      -19.49500542


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9112       2 -42.9062       3 -42.9112       4 -72.5415



 E-fermi :  -5.6708     XC(G=0):  -1.6655     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8227      2.00000
      2     -10.9486      2.00000
      3     -10.9466      2.00000
      4      -5.8392      2.00000
      5      -1.1331     -0.00000
      6       1.4836      0.00000
      7       1.6392      0.00000
      8       1.7666      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
 -2.360  -4.070   0.001   0.001   0.002
 -4.070  -6.934   0.003   0.002   0.006
  0.001   0.003  -0.330   0.001   0.003
  0.001   0.002   0.001  -0.331   0.002
  0.002   0.006   0.003   0.002  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.852  -0.774  -0.270  -0.208  -0.470
 -0.774   0.181   0.055   0.046   0.095
 -0.270   0.055   0.030   0.011   0.028
 -0.208   0.046   0.011   0.036   0.019
 -0.470   0.095   0.028   0.019   0.062


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


    CHARGE:  cpu time    0.0156: real time    0.0102
    FORLOC:  cpu time    0.0000: real time    0.0076
    FORNL :  cpu time    0.0156: real time    0.0100
    STRESS:  cpu time    0.0625: real time    0.0605
    FORCOR:  cpu time    0.1250: real time    0.1250
    FORHAR:  cpu time    0.0312: real time    0.0389
    MIXING:  cpu time    0.0156: real time    0.0041
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      72.22729    43.78143   -60.00238    -0.00000     0.22037     0.00000
  Hartree   134.01727   107.57979    66.68936    -0.00000     0.05766    -0.00000
  E(xc)     -30.75656   -30.75739   -31.01569     0.00000     0.00047    -0.00000
  Local    -275.66566  -220.79076   -97.38792    -0.00000    -0.21711     0.00000
  n-local   -21.86381   -21.84276   -23.84939    -0.00000     0.00558    -0.00000
  augment     1.18753     1.18698     1.78171     0.00000    -0.00212    -0.00000
  Kinetic   119.49447   119.39873   142.31249    -0.00000    -0.06841     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.67237    -0.75688    -0.78474     0.00000    -0.00355     0.00000
  in kB      -3.20614    -3.60910    -3.74193     0.00000    -0.01694     0.00000
  external pressure =       -3.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.554E+02 -.325E+02 -.232E+02   0.612E+02 0.359E+02 0.257E+02   -.576E+01 -.332E+01 -.245E+01   0.176E-03 0.226E-03 -.275E-03
   0.138E-13 0.651E+02 -.229E+02   0.465E-15 -.717E+02 0.254E+02   0.000E+00 0.665E+01 -.242E+01   0.179E-14 -.203E-03 -.217E-03
   0.554E+02 -.325E+02 -.232E+02   -.612E+02 0.359E+02 0.257E+02   0.576E+01 -.332E+01 -.245E+01   -.176E-03 0.226E-03 -.275E-03
   0.961E-13 0.174E-01 0.478E+02   -.283E-13 0.280E-01 -.767E+02   0.000E+00 -.559E-01 0.289E+02   0.295E-13 0.142E-02 -.420E-02
 -----------------------------------------------------------------------------------------------
   0.139E-12 0.407E-01 -.216E+02   0.951E-16 0.106E-13 0.000E+00   0.000E+00 -.427E-01 0.216E+02   0.323E-13 0.167E-02 -.497E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.82205      3.97412      4.19522        -0.025672     -0.013541      0.024010
      3.00000      2.55028      4.19190         0.000000      0.036070      0.021928
      2.17795      3.97412      4.19522         0.025672     -0.013541      0.024010
      3.00000      3.50078      3.81209         0.000000     -0.008989     -0.069948
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000338      0.001465


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49114015 eV

  energy  without entropy=      -19.50273596  energy(sigma->0) =      -19.49500542

 d Force =-0.1085830E-03[-0.177E-03,-0.398E-04]  d Energy =-0.1104687E-03 0.189E-05
 d Force = 0.2016668E+00[ 0.202E+00, 0.202E+00]  d Ewald  = 0.2016669E+00-0.668E-07


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


    POTLOK:  cpu time    0.0938: real time    0.1037


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.12228      0.07058     -0.49161
      0.00000     -0.13892     -0.48326
     -0.12228      0.07058     -0.49161
      0.00000     -0.00224      0.47321

 NEB: forces: par spring, perp REAL, dneb     0.021313    0.055816    0.000000
 NEB: distance to prev, next image, angle between     0.392834    0.397096  121.427017
 NEB: projections on to tangent (spring, REAL)     0.021313   -0.080485

 stress matrix after NEB project (eV)
     -0.67237      0.00000      0.00000
      0.00000     -0.75688     -0.00355
      0.00000     -0.00355     -0.78474
  FORCES: max atom, RMS     0.034991    0.029873
  FORCE total and by dimension    0.059747    0.027267
  Stress total and by dimension    1.280935    0.784738
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    3.5217739115076523E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.03294363      0.01866054     -0.01999914
     -0.00000000     -0.06454170     -0.00872114
     -0.03294363      0.01866054     -0.01999914
     -0.00000000      0.02722062     -0.00295734
 OPT: LBFGS, DeltaR:
      0.00094427      0.00062742     -0.00261920
      0.00000000     -0.00145083     -0.00230644
     -0.00094427      0.00062742     -0.00261920
      0.00000000      0.00019598     -0.00169522
 OPT: LBFGS, itr, rho:           13   1233.6019168714633     
 OPT: LBFGS, bound:           13
 OPT: LBFGS: positions in Cartesian coordinates
      3.82079242      3.97355380      4.19068667
      3.00000000      2.55126410      4.18812902
      2.17920758      3.97355380      4.19068667
      3.00000000      3.50092130      3.80156845
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0309
    FEWALD:  cpu time    0.0000: real time    0.0012
    ORTHCH:  cpu time    0.0000: real time    0.0024
     LOOP+:  cpu time    1.1406: real time    1.1686


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


    POTLOK:  cpu time    0.1406: real time    0.1319
    SETDIJ:  cpu time    0.0000: real time    0.0024
     EDDAV:  cpu time    0.0469: real time    0.0430
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0104
    MIXING:  cpu time    0.0000: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1921

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2275222E-03  (-0.5146254E-01)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2977946 magnetization 

 Broyden mixing:
  rms(total) = 0.13370E-01    rms(broyden)= 0.13134E-01
  rms(prec ) = 0.16066E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.78857382
  -Hartree energ DENC   =      -308.25067085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84697696
  PAW double counting   =       570.99890236     -572.55147597
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.93325756
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49136695 eV

  energy without entropy =      -19.50296276  energy(sigma->0) =      -19.49523222


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1326
    SETDIJ:  cpu time    0.0156: real time    0.0045
     EDDAV:  cpu time    0.0625: real time    0.0566
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0095
    MIXING:  cpu time    0.0000: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2081

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1017176E-03  (-0.3304092E-03)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2983774 magnetization 

 Broyden mixing:
  rms(total) = 0.73828E-02    rms(broyden)= 0.73623E-02
  rms(prec ) = 0.92962E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3021
  1.3021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.78857382
  -Hartree energ DENC   =      -308.13378295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83993805
  PAW double counting   =       570.04364803     -571.59432243
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.04510747
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49146867 eV

  energy without entropy =      -19.50306448  energy(sigma->0) =      -19.49533394


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1271
    SETDIJ:  cpu time    0.0156: real time    0.0047
     EDDAV:  cpu time    0.0312: real time    0.0369
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0102
    MIXING:  cpu time    0.0000: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1821

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2140774E-04  (-0.1281079E-04)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2982326 magnetization 

 Broyden mixing:
  rms(total) = 0.35335E-02    rms(broyden)= 0.35322E-02
  rms(prec ) = 0.42910E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6602
  0.9366  2.3838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.78857382
  -Hartree energ DENC   =      -308.13296823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83919760
  PAW double counting   =       569.84529074     -571.39546203
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.04566344
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49144726 eV

  energy without entropy =      -19.50304307  energy(sigma->0) =      -19.49531253


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1234
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0312: real time    0.0333
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0105
    MIXING:  cpu time    0.0000: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1742

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2039375E-04  (-0.7158000E-05)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2982004 magnetization 

 Broyden mixing:
  rms(total) = 0.63496E-03    rms(broyden)= 0.63470E-03
  rms(prec ) = 0.89219E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5399
  2.4066  1.0924  1.1207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.78857382
  -Hartree energ DENC   =      -308.10965131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83734308
  PAW double counting   =       569.59025544     -571.13966711
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.06790586
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49146766 eV

  energy without entropy =      -19.50306347  energy(sigma->0) =      -19.49533293


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1430
    SETDIJ:  cpu time    0.0156: real time    0.0040
     EDDAV:  cpu time    0.0625: real time    0.0663
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0123
    MIXING:  cpu time    0.0000: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2307

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1739168E-05  (-0.9481471E-06)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2982623 magnetization 

 Broyden mixing:
  rms(total) = 0.35786E-03    rms(broyden)= 0.35686E-03
  rms(prec ) = 0.46716E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4902
  2.4866  0.9280  1.2731  1.2731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.78857382
  -Hartree energ DENC   =      -308.10009060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83683957
  PAW double counting   =       569.49198655     -571.04124940
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07711362
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49146940 eV

  energy without entropy =      -19.50306521  energy(sigma->0) =      -19.49533467


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1181
    SETDIJ:  cpu time    0.0156: real time    0.0023
     EDDAV:  cpu time    0.0312: real time    0.0331
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0104
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1687

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1313761E-05  (-0.4068738E-07)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2982479 magnetization 

 Broyden mixing:
  rms(total) = 0.16671E-03    rms(broyden)= 0.16664E-03
  rms(prec ) = 0.26506E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5582
  2.5695  1.6709  1.6709  0.9398  0.9398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.78857382
  -Hartree energ DENC   =      -308.10067851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83686941
  PAW double counting   =       569.47656501     -571.02587150
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07651322
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49147071 eV

  energy without entropy =      -19.50306652  energy(sigma->0) =      -19.49533598


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1074
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0312: real time    0.0344
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0101
    MIXING:  cpu time    0.0000: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1609

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1506379E-05  (-0.2801453E-07)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2982554 magnetization 

 Broyden mixing:
  rms(total) = 0.44105E-04    rms(broyden)= 0.44052E-04
  rms(prec ) = 0.11446E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6120
  2.4236  2.4236  1.4395  1.4395  0.9729  0.9729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.78857382
  -Hartree energ DENC   =      -308.09764799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83673439
  PAW double counting   =       569.44991182     -570.99922325
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07940528
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49147222 eV

  energy without entropy =      -19.50306803  energy(sigma->0) =      -19.49533749


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1124
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0312: real time    0.0277
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0101
    MIXING:  cpu time    0.0000: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1578

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1760456E-05  (-0.2135276E-07)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2982573 magnetization 

 Broyden mixing:
  rms(total) = 0.38629E-04    rms(broyden)= 0.38623E-04
  rms(prec ) = 0.68791E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6768
  3.0940  2.4847  1.5822  1.5822  0.9322  1.0313  1.0313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.78857382
  -Hartree energ DENC   =      -308.09532756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83665588
  PAW double counting   =       569.44743624     -570.99675236
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08164428
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49147398 eV

  energy without entropy =      -19.50306979  energy(sigma->0) =      -19.49533925


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1171
    SETDIJ:  cpu time    0.0000: real time    0.0024
     EDDAV:  cpu time    0.0312: real time    0.0292
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1488

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6643093E-06  (-0.6190698E-08)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2982573 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.78857382
  -Hartree energ DENC   =      -308.09480215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83663921
  PAW double counting   =       569.44670195     -570.99601548
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08215626
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49147464 eV

  energy without entropy =      -19.50307045  energy(sigma->0) =      -19.49533991


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9044       2 -42.8908       3 -42.9044       4 -72.5483



 E-fermi :  -5.6949     XC(G=0):  -1.6715     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8263      2.00000
      2     -10.9267      2.00000
      3     -10.9247      2.00000
      4      -5.8633      2.00000
      5      -1.1377     -0.00000
      6       1.4730      0.00000
      7       1.6391      0.00000
      8       1.7624      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
 -2.360  -4.070   0.001   0.001   0.002
 -4.070  -6.934   0.003   0.002   0.006
  0.001   0.003  -0.330   0.001   0.003
  0.001   0.002   0.001  -0.331   0.002
  0.002   0.006   0.003   0.002  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.849  -0.773  -0.269  -0.211  -0.467
 -0.773   0.181   0.054   0.046   0.095
 -0.269   0.054   0.030   0.011   0.027
 -0.211   0.046   0.011   0.036   0.019
 -0.467   0.095   0.027   0.019   0.062


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


    CHARGE:  cpu time    0.0000: real time    0.0074
    FORLOC:  cpu time    0.0000: real time    0.0062
    FORNL :  cpu time    0.0156: real time    0.0073
    STRESS:  cpu time    0.0625: real time    0.0580
    FORCOR:  cpu time    0.1094: real time    0.1161
    FORHAR:  cpu time    0.0312: real time    0.0374
    MIXING:  cpu time    0.0156: real time    0.0050
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      71.70621    43.20339   -59.12104    -0.00000     0.21001     0.00000
  Hartree   133.85454   107.42713    66.81297    -0.00000     0.04935    -0.00000
  E(xc)     -30.74785   -30.74863   -31.00069     0.00000     0.00031    -0.00000
  Local    -275.12163  -220.23077   -98.15994    -0.00000    -0.19645     0.00000
  n-local   -21.81019   -21.78424   -23.79313    -0.00000     0.00249    -0.00000
  augment     1.18696     1.18651     1.77107    -0.00000    -0.00187     0.00000
  Kinetic   119.56163   119.46172   141.98970    -0.00000    -0.05519     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.68324    -0.79780    -0.81398     0.00000     0.00865     0.00000
  in kB      -3.25796    -3.80423    -3.88135     0.00000     0.04124     0.00000
  external pressure =       -3.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.553E+02 -.325E+02 -.235E+02   0.610E+02 0.357E+02 0.260E+02   -.573E+01 -.330E+01 -.248E+01   0.556E-05 -.288E-05 0.453E-04
   0.151E-13 0.649E+02 -.233E+02   -.729E-16 -.714E+02 0.257E+02   0.000E+00 0.659E+01 -.245E+01   0.808E-15 0.338E-05 0.430E-04
   0.553E+02 -.325E+02 -.235E+02   -.610E+02 0.357E+02 0.260E+02   0.573E+01 -.330E+01 -.248E+01   -.556E-05 -.288E-05 0.453E-04
   0.971E-13 0.940E-01 0.485E+02   0.951E-16 -.873E-01 -.777E+02   0.000E+00 -.468E-01 0.292E+02   0.964E-14 -.598E-04 0.318E-03
 -----------------------------------------------------------------------------------------------
   0.829E-13 0.521E-01 -.218E+02   0.951E-16 0.350E-14 0.000E+00   0.000E+00 -.520E-01 0.218E+02   0.108E-13 -.622E-04 0.452E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.82079      3.97355      4.19069        -0.033047     -0.018073      0.001936
      3.00000      2.55126      4.18813         0.000000      0.076400     -0.012876
      2.17921      3.97355      4.19069         0.033047     -0.018073      0.001936
      3.00000      3.50092      3.80157         0.000000     -0.040254      0.009004
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000049      0.000915


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49147464 eV

  energy  without entropy=      -19.50307045  energy(sigma->0) =      -19.49533991

 d Force = 0.3292247E-03[ 0.109E-03, 0.550E-03]  d Energy = 0.3344922E-03-0.527E-05
 d Force = 0.2177830E+00[ 0.221E+00, 0.214E+00]  d Ewald  = 0.2177899E+00-0.689E-05


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


    POTLOK:  cpu time    0.1250: real time    0.1192


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.12381      0.07082     -0.48134
      0.00000     -0.13978     -0.47488
     -0.12381      0.07082     -0.48134
      0.00000     -0.00186      0.50089

 NEB: forces: par spring, perp REAL, dneb     0.041067    0.101935    0.000000
 NEB: distance to prev, next image, angle between     0.404374    0.396161  118.708443
 NEB: projections on to tangent (spring, REAL)    -0.041067   -0.012586

 stress matrix after NEB project (eV)
     -0.68324      0.00000      0.00000
      0.00000     -0.79780      0.00865
      0.00000      0.00865     -0.81398
  FORCES: max atom, RMS     0.080384    0.054948
  FORCE total and by dimension    0.109897    0.080381
  Stress total and by dimension    1.328915    0.813976
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.14561048341208158     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.02334867      0.01373502     -0.04167910
     -0.00000000     -0.05845301     -0.02791589
     -0.02334867      0.01373502     -0.04167910
     -0.00000000      0.03098298     -0.01651438
 OPT: LBFGS, DeltaR:
     -0.00126013     -0.00056264     -0.00452919
      0.00000000      0.00097922     -0.00377162
      0.00126013     -0.00056264     -0.00452919
      0.00000000      0.00014607     -0.01051982
 OPT: LBFGS, itr, rho:           14   846.94899956409574     
 OPT: LBFGS, bound:           14
 OPT: LBFGS: positions in Cartesian coordinates
      3.81831318      3.97220265      4.18878457
      3.00000000      2.55416089      4.18696086
      2.18168682      3.97220265      4.18878457
      3.00000000      3.50072682      3.79158715
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0473
    FEWALD:  cpu time    0.0000: real time    0.0010
    ORTHCH:  cpu time    0.0000: real time    0.0030
     LOOP+:  cpu time    2.0312: real time    2.0381


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


    POTLOK:  cpu time    0.1562: real time    0.1620
    SETDIJ:  cpu time    0.0156: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0493
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0144
    MIXING:  cpu time    0.0000: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2354

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1514581E-03  (-0.4198501E-01)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2967793 magnetization 

 Broyden mixing:
  rms(total) = 0.11441E-01    rms(broyden)= 0.11217E-01
  rms(prec ) = 0.13798E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73992371
  -Hartree energ DENC   =      -308.14968410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84160085
  PAW double counting   =       569.44830255     -570.99760997
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.98343984
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49132252 eV

  energy without entropy =      -19.50291833  energy(sigma->0) =      -19.49518779


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1515
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0312: real time    0.0428
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0153
    MIXING:  cpu time    0.0000: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2196

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1346457E-03  (-0.3041814E-03)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2973162 magnetization 

 Broyden mixing:
  rms(total) = 0.64863E-02    rms(broyden)= 0.64668E-02
  rms(prec ) = 0.82892E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2539
  1.2539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73992371
  -Hartree energ DENC   =      -308.05944220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83606105
  PAW double counting   =       569.18772180     -570.73526592
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07003988
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49145716 eV

  energy without entropy =      -19.50305297  energy(sigma->0) =      -19.49532243


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1403
    SETDIJ:  cpu time    0.0156: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0678
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0183
    MIXING:  cpu time    0.0000: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2363

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3165185E-04  (-0.9665287E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2971838 magnetization 

 Broyden mixing:
  rms(total) = 0.32993E-02    rms(broyden)= 0.32980E-02
  rms(prec ) = 0.41453E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6685
  0.9113  2.4256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73992371
  -Hartree energ DENC   =      -308.06900761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83591693
  PAW double counting   =       569.01354146     -570.56061059
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.06077368
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49142551 eV

  energy without entropy =      -19.50302132  energy(sigma->0) =      -19.49529078


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1510
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0625: real time    0.0540
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0162
    MIXING:  cpu time    0.0000: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2300

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1260694E-04  (-0.7398728E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2971140 magnetization 

 Broyden mixing:
  rms(total) = 0.64025E-03    rms(broyden)= 0.64008E-03
  rms(prec ) = 0.10022E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5895
  2.3749  0.9933  1.4004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73992371
  -Hartree energ DENC   =      -308.05290594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83433122
  PAW double counting   =       568.66220986     -570.20845718
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07612407
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49143812 eV

  energy without entropy =      -19.50303393  energy(sigma->0) =      -19.49530339


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1357
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0374
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0109
    MIXING:  cpu time    0.0156: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1922

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3774107E-05  (-0.1269934E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2972026 magnetization 

 Broyden mixing:
  rms(total) = 0.32557E-03    rms(broyden)= 0.32467E-03
  rms(prec ) = 0.52069E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3544
  2.4296  1.1267  1.1267  0.7346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73992371
  -Hartree energ DENC   =      -308.03890122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83359636
  PAW double counting   =       568.57803648     -570.12409977
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08958173
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49144189 eV

  energy without entropy =      -19.50303770  energy(sigma->0) =      -19.49530716


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1289
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0390
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0094
    MIXING:  cpu time    0.0156: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1872

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1789904E-05  (-0.5605883E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2971880 magnetization 

 Broyden mixing:
  rms(total) = 0.20471E-03    rms(broyden)= 0.20468E-03
  rms(prec ) = 0.37123E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6708
  2.5955  2.5955  0.9518  1.1055  1.1055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73992371
  -Hartree energ DENC   =      -308.04068594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83367553
  PAW double counting   =       568.56589645     -570.11199498
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08784273
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49144368 eV

  energy without entropy =      -19.50303949  energy(sigma->0) =      -19.49530895


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1184
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0312: real time    0.0454
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0140
    MIXING:  cpu time    0.0156: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1882

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6703486E-05  (-0.9725855E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2971892 magnetization 

 Broyden mixing:
  rms(total) = 0.10386E-03    rms(broyden)= 0.10382E-03
  rms(prec ) = 0.18755E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4774
  2.4893  1.9569  1.4012  0.9381  1.0393  1.0393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73992371
  -Hartree energ DENC   =      -308.03838603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83355644
  PAW double counting   =       568.50629283     -570.05242150
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.09000012
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49145039 eV

  energy without entropy =      -19.50304620  energy(sigma->0) =      -19.49531566


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1472
    SETDIJ:  cpu time    0.0000: real time    0.0062
     EDDAV:  cpu time    0.0625: real time    0.0629
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2164

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8181836E-06  (-0.7155023E-08)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2971892 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73992371
  -Hartree energ DENC   =      -308.03824138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83354820
  PAW double counting   =       568.51561729     -570.06174312
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.09014017
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49145120 eV

  energy without entropy =      -19.50304701  energy(sigma->0) =      -19.49531647


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9011       2 -42.8885       3 -42.9011       4 -72.5554



 E-fermi :  -5.7295     XC(G=0):  -1.6689     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8432      2.00000
      2     -10.9025      2.00000
      3     -10.9015      2.00000
      4      -5.8979      2.00000
      5      -1.1376     -0.00000
      6       1.4712      0.00000
      7       1.6465      0.00000
      8       1.7648      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
 -2.360  -4.070   0.001   0.001   0.002
 -4.070  -6.934   0.003   0.002   0.006
  0.001   0.003  -0.330   0.001   0.002
  0.001   0.002   0.001  -0.331   0.002
  0.002   0.006   0.002   0.002  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.847  -0.773  -0.267  -0.215  -0.464
 -0.773   0.182   0.054   0.047   0.094
 -0.267   0.054   0.030   0.011   0.027
 -0.215   0.047   0.011   0.036   0.020
 -0.464   0.094   0.027   0.020   0.061


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


    CHARGE:  cpu time    0.0156: real time    0.0109
    FORLOC:  cpu time    0.0156: real time    0.0106
    FORNL :  cpu time    0.0156: real time    0.0102
    STRESS:  cpu time    0.0625: real time    0.0710
    FORCOR:  cpu time    0.1406: real time    0.1371
    FORHAR:  cpu time    0.0312: real time    0.0449
    MIXING:  cpu time    0.0000: real time    0.0050
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      71.02710    42.54755   -57.83475     0.00000     0.17152     0.00000
  Hartree   133.69720   107.27399    67.06625    -0.00000     0.04300    -0.00000
  E(xc)     -30.74768   -30.74839   -30.99146     0.00000     0.00018    -0.00000
  Local    -274.47257  -219.60198   -99.37922    -0.00000    -0.16349     0.00000
  n-local   -21.76522   -21.73964   -23.74377    -0.00000     0.00159    -0.00000
  augment     1.18713     1.18640     1.75836    -0.00000    -0.00151    -0.00000
  Kinetic   119.73009   119.62521   141.59604    -0.00000    -0.04354     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.65686    -0.76976    -0.84146     0.00000     0.00775     0.00000
  in kB      -3.13214    -3.67052    -4.01239     0.00000     0.03694     0.00000
  external pressure =       -3.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.551E+02 -.324E+02 -.240E+02   0.608E+02 0.356E+02 0.265E+02   -.570E+01 -.328E+01 -.253E+01   -.130E-03 -.939E-04 0.404E-03
   0.145E-13 0.646E+02 -.238E+02   -.891E-15 -.711E+02 0.262E+02   0.000E+00 0.656E+01 -.251E+01   0.410E-15 0.171E-03 0.413E-03
   0.551E+02 -.324E+02 -.240E+02   -.608E+02 0.356E+02 0.265E+02   0.570E+01 -.328E+01 -.253E+01   0.130E-03 -.939E-04 0.404E-03
   0.102E-12 0.116E+00 0.496E+02   0.951E-16 -.121E+00 -.793E+02   0.000E+00 -.313E-01 0.297E+02   0.695E-14 0.588E-04 0.395E-02
 -----------------------------------------------------------------------------------------------
   -.452E-12 0.393E-01 -.221E+02   0.951E-16 -.555E-16 -.142E-13   0.000E+00 -.391E-01 0.221E+02   0.805E-14 0.422E-04 0.517E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81831      3.97220      4.18878        -0.017915     -0.009926     -0.022661
      3.00000      2.55416      4.18696         0.000000      0.056421     -0.036246
      2.18169      3.97220      4.18878         0.017915     -0.009926     -0.022661
      3.00000      3.50073      3.79159         0.000000     -0.036570      0.081569
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000187      0.000908


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49145120 eV

  energy  without entropy=      -19.50304701  energy(sigma->0) =      -19.49531647

 d Force =-0.1987755E-04[-0.399E-03, 0.360E-03]  d Energy =-0.2343592E-04 0.356E-05
 d Force = 0.4864346E-01[ 0.560E-01, 0.412E-01]  d Ewald  = 0.4865011E-01-0.666E-05


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


    POTLOK:  cpu time    0.1250: real time    0.1322


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.12865      0.07343     -0.47181
      0.00000     -0.14588     -0.46725
     -0.12865      0.07343     -0.47181
      0.00000     -0.00099      0.52086

 NEB: forces: par spring, perp REAL, dneb     0.058371    0.099629    0.000000
 NEB: distance to prev, next image, angle between     0.411803    0.400129  116.041095
 NEB: projections on to tangent (spring, REAL)    -0.058371    0.066544

 stress matrix after NEB project (eV)
     -0.65686      0.00000      0.00000
      0.00000     -0.76976      0.00775
      0.00000      0.00775     -0.84146
  FORCES: max atom, RMS     0.077852    0.057735
  FORCE total and by dimension    0.115469    0.074644
  Stress total and by dimension    1.316117    0.841457
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.18631479363911860     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.00258737     -0.00099166     -0.02063039
     -0.00000000      0.00573733     -0.02147137
      0.00258737     -0.00099166     -0.02063039
     -0.00000000     -0.00375401     -0.02176619
 OPT: LBFGS, DeltaR:
     -0.00247924     -0.00135116     -0.00190210
      0.00000000      0.00289680     -0.00116816
      0.00247924     -0.00135116     -0.00190210
      0.00000000     -0.00019448     -0.00998130
 OPT: LBFGS, itr, rho:           15   1404.8552509375816     
 OPT: LBFGS, bound:           15
 OPT: LBFGS: positions in Cartesian coordinates
      3.81488144      3.97031874      4.18963295
      3.00000000      2.55858501      4.18865628
      2.18511856      3.97031874      4.18963295
      3.00000000      3.50007051      3.78548856
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0361
    FEWALD:  cpu time    0.0000: real time    0.0013
    ORTHCH:  cpu time    0.0000: real time    0.0036
     LOOP+:  cpu time    2.0781: real time    2.1770


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


    POTLOK:  cpu time    0.1562: real time    0.1506
    SETDIJ:  cpu time    0.0000: real time    0.0029
     EDDAV:  cpu time    0.0469: real time    0.0411
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0153
    MIXING:  cpu time    0.0000: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2144

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7344980E-03  (-0.1486067E-01)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2969049 magnetization 

 Broyden mixing:
  rms(total) = 0.67718E-02    rms(broyden)= 0.66433E-02
  rms(prec ) = 0.80978E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02684390
  -Hartree energ DENC   =      -308.24429858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84574385
  PAW double counting   =       568.51823736     -570.06435689
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18246980
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49071589 eV

  energy without entropy =      -19.50231170  energy(sigma->0) =      -19.49458116


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1344
    SETDIJ:  cpu time    0.0000: real time    0.0024
     EDDAV:  cpu time    0.0312: real time    0.0335
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0152
    MIXING:  cpu time    0.0000: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1894

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3570768E-04  (-0.8202756E-04)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2970079 magnetization 

 Broyden mixing:
  rms(total) = 0.42870E-02    rms(broyden)= 0.42749E-02
  rms(prec ) = 0.56008E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2989
  1.2989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02684390
  -Hartree energ DENC   =      -308.24227269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84535659
  PAW double counting   =       568.98872539     -570.53451177
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18447730
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49075160 eV

  energy without entropy =      -19.50234741  energy(sigma->0) =      -19.49461687


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1449
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0625: real time    0.0667
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0164
    MIXING:  cpu time    0.0156: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2369

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1257988E-04  (-0.7846067E-05)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2967798 magnetization 

 Broyden mixing:
  rms(total) = 0.20541E-02    rms(broyden)= 0.20531E-02
  rms(prec ) = 0.26342E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5360
  0.8161  2.2560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02684390
  -Hartree energ DENC   =      -308.27616003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84671045
  PAW double counting   =       569.27284249     -570.81856865
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15199146
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49073902 eV

  energy without entropy =      -19.50233483  energy(sigma->0) =      -19.49460429


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1476
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0394
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0103
    MIXING:  cpu time    0.0156: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2071

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3392726E-05  (-0.1552360E-05)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2967350 magnetization 

 Broyden mixing:
  rms(total) = 0.66485E-03    rms(broyden)= 0.66468E-03
  rms(prec ) = 0.10793E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5233
  2.4800  1.0450  1.0450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02684390
  -Hartree energ DENC   =      -308.27331465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84610792
  PAW double counting   =       569.38449994     -570.92974714
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15471667
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49074241 eV

  energy without entropy =      -19.50233822  energy(sigma->0) =      -19.49460768


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1220
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0424
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0126
    MIXING:  cpu time    0.0000: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1856

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2591952E-05  (-0.7123543E-06)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2968098 magnetization 

 Broyden mixing:
  rms(total) = 0.16781E-03    rms(broyden)= 0.16729E-03
  rms(prec ) = 0.42671E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4756
  2.5021  0.9462  1.2269  1.2269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02684390
  -Hartree energ DENC   =      -308.25660302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84513694
  PAW double counting   =       569.34637070     -570.89136003
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17071776
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49074500 eV

  energy without entropy =      -19.50234081  energy(sigma->0) =      -19.49461027


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1291
    SETDIJ:  cpu time    0.0000: real time    0.0045
     EDDAV:  cpu time    0.0312: real time    0.0319
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0079
    MIXING:  cpu time    0.0000: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1781

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6312585E-05  (-0.5345271E-07)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2968004 magnetization 

 Broyden mixing:
  rms(total) = 0.88260E-04    rms(broyden)= 0.88239E-04
  rms(prec ) = 0.25619E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6593
  2.6161  2.6161  0.9180  1.0730  1.0730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02684390
  -Hartree energ DENC   =      -308.25724045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84515532
  PAW double counting   =       569.34641149     -570.89142298
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17008286
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49075131 eV

  energy without entropy =      -19.50234712  energy(sigma->0) =      -19.49461658


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1213
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0312: real time    0.0312
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0112
    MIXING:  cpu time    0.0000: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1715

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6869302E-05  (-0.7090624E-07)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2968065 magnetization 

 Broyden mixing:
  rms(total) = 0.67319E-04    rms(broyden)= 0.67301E-04
  rms(prec ) = 0.13849E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8546
  3.6742  2.5336  1.7611  1.0073  1.0073  1.1443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02684390
  -Hartree energ DENC   =      -308.25475275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84501168
  PAW double counting   =       569.33067593     -570.87567854
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17244268
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49075818 eV

  energy without entropy =      -19.50235399  energy(sigma->0) =      -19.49462345


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1142
    SETDIJ:  cpu time    0.0156: real time    0.0039
     EDDAV:  cpu time    0.0469: real time    0.0510
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0133
    MIXING:  cpu time    0.0000: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1889

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4550694E-05  (-0.6636410E-07)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2968042 magnetization 

 Broyden mixing:
  rms(total) = 0.23213E-04    rms(broyden)= 0.23201E-04
  rms(prec ) = 0.47635E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8324
  4.2229  2.5058  2.0192  1.0990  1.0385  1.0385  0.9027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02684390
  -Hartree energ DENC   =      -308.25481647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84499972
  PAW double counting   =       569.32487485     -570.86987311
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17237591
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49076273 eV

  energy without entropy =      -19.50235854  energy(sigma->0) =      -19.49462800


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1206
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0469: real time    0.0416
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1650

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6052193E-06  (-0.4414902E-08)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2968042 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02684390
  -Hartree energ DENC   =      -308.25533429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84502258
  PAW double counting   =       569.32702771     -570.87203004
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17187747
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49076334 eV

  energy without entropy =      -19.50235915  energy(sigma->0) =      -19.49462861


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9098       2 -42.9079       3 -42.9098       4 -72.5594



 E-fermi :  -5.7633     XC(G=0):  -1.6761     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8753      2.00000
      2     -10.8929      2.00000
      3     -10.8862      2.00000
      4      -5.9316      2.00000
      5      -1.1391     -0.00000
      6       1.4661      0.00000
      7       1.6402      0.00000
      8       1.7681      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
 -2.360  -4.070   0.001   0.001   0.002
 -4.070  -6.934   0.003   0.003   0.006
  0.001   0.003  -0.330   0.001   0.002
  0.001   0.003   0.001  -0.331   0.002
  0.002   0.006   0.002   0.002  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.851  -0.774  -0.267  -0.219  -0.464
 -0.774   0.182   0.054   0.048   0.094
 -0.267   0.054   0.030   0.012   0.027
 -0.219   0.048   0.012   0.036   0.020
 -0.464   0.094   0.027   0.020   0.061


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


    CHARGE:  cpu time    0.0156: real time    0.0132
    FORLOC:  cpu time    0.0000: real time    0.0096
    FORNL :  cpu time    0.0156: real time    0.0083
    STRESS:  cpu time    0.0625: real time    0.0593
    FORCOR:  cpu time    0.1094: real time    0.1135
    FORHAR:  cpu time    0.0312: real time    0.0443
    MIXING:  cpu time    0.0000: real time    0.0053
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      70.46645    42.12162   -56.56125    -0.00000     0.10226    -0.00000
  Hartree   133.63535   107.21501    67.40503    -0.00000     0.03926    -0.00000
  E(xc)     -30.76299   -30.76344   -30.99773    -0.00000     0.00013    -0.00000
  Local    -274.00688  -219.22141  -100.69761    -0.00000    -0.11810    -0.00000
  n-local   -21.76369   -21.74428   -23.73622    -0.00000     0.00281    -0.00000
  augment     1.18867     1.18723     1.74861     0.00000    -0.00104     0.00000
  Kinetic   119.98705   119.86933   141.30397    -0.00000    -0.03369    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.56894    -0.64885    -0.84811     0.00000    -0.00838     0.00000
  in kB      -2.71293    -3.09397    -4.04412     0.00000    -0.03997     0.00000
  external pressure =       -3.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.550E+02 -.323E+02 -.245E+02   0.607E+02 0.356E+02 0.270E+02   -.568E+01 -.328E+01 -.259E+01   0.864E-05 -.262E-04 -.780E-05
   0.143E-13 0.646E+02 -.243E+02   0.474E-16 -.712E+02 0.269E+02   0.000E+00 0.656E+01 -.258E+01   0.134E-14 0.150E-04 -.253E-04
   0.550E+02 -.323E+02 -.245E+02   -.607E+02 0.356E+02 0.270E+02   0.568E+01 -.328E+01 -.259E+01   -.864E-05 -.262E-04 -.780E-05
   0.103E-12 0.104E+00 0.509E+02   0.214E-13 -.969E-01 -.809E+02   0.000E+00 -.896E-03 0.301E+02   0.162E-13 -.353E-03 -.377E-03
 -----------------------------------------------------------------------------------------------
   0.345E-12 -.125E-02 -.224E+02   0.951E-16 -.361E-14 0.000E+00   0.000E+00 0.220E-02 0.224E+02   0.186E-13 -.390E-03 -.418E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81488      3.97032      4.18963         0.036892      0.019522     -0.033426
      3.00000      2.55859      4.18866         0.000000     -0.044502     -0.029520
      2.18512      3.97032      4.18963        -0.036892      0.019522     -0.033426
      3.00000      3.50007      3.78549         0.000000      0.005458      0.096372
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000558      0.001049


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49076334 eV

  energy  without entropy=      -19.50235915  energy(sigma->0) =      -19.49462861

 d Force =-0.6925517E-03[-0.122E-02,-0.163E-03]  d Energy =-0.6878659E-03-0.469E-05
 d Force =-0.2869112E+00[-0.281E+00,-0.293E+00]  d Ewald  =-0.2869202E+00 0.900E-05


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


    POTLOK:  cpu time    0.1250: real time    0.1220


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.13766      0.07839     -0.46545
      0.00000     -0.15777     -0.46305
     -0.13766      0.07839     -0.46545
      0.00000      0.00100      0.52651

 NEB: forces: par spring, perp REAL, dneb     0.029420    0.066972    0.000000
 NEB: distance to prev, next image, angle between     0.413303    0.407419  114.200375
 NEB: projections on to tangent (spring, REAL)    -0.029420    0.115770

 stress matrix after NEB project (eV)
     -0.56894      0.00000      0.00000
      0.00000     -0.64885     -0.00838
      0.00000     -0.00838     -0.84811
  FORCES: max atom, RMS     0.043457    0.036574
  FORCE total and by dimension    0.073149    0.037711
  Stress total and by dimension    1.210014    0.848111
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    4.6170465210135909E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.05089125     -0.02723987      0.00212204
     -0.00000000      0.09623941     -0.01559075
      0.05089125     -0.02723987      0.00212204
     -0.00000000     -0.04175967     -0.00342190
 OPT: LBFGS, DeltaR:
     -0.00343174     -0.00188391      0.00084837
      0.00000000      0.00442412      0.00169542
      0.00343174     -0.00188391      0.00084837
      0.00000000     -0.00065631     -0.00609859
 OPT: LBFGS, itr, rho:           16   486.06273695949903     
 OPT: LBFGS, bound:           16
 OPT: LBFGS: positions in Cartesian coordinates
      3.81597812      3.97084312      4.19241404
      3.00000000      2.55736756      4.19113694
      2.18402188      3.97084312      4.19241404
      3.00000000      3.50023919      3.79270307
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0781: real time    0.0852
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0156: real time    0.0028
     LOOP+:  cpu time    2.1875: real time    2.2081


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1455
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0432
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0158
    MIXING:  cpu time    0.0000: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2131

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4057039E-03  (-0.2357021E-01)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2977395 magnetization 

 Broyden mixing:
  rms(total) = 0.89238E-02    rms(broyden)= 0.87693E-02
  rms(prec ) = 0.10554E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13449866
  -Hartree energ DENC   =      -308.25432847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84351774
  PAW double counting   =       569.32944398     -570.87444806
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.27943657
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49116844 eV

  energy without entropy =      -19.50276425  energy(sigma->0) =      -19.49503371


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1534
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0625: real time    0.0497
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0150
    MIXING:  cpu time    0.0000: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2279

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6791522E-04  (-0.1568070E-03)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2975431 magnetization 

 Broyden mixing:
  rms(total) = 0.49359E-02    rms(broyden)= 0.49225E-02
  rms(prec ) = 0.61536E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4055
  1.4055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13449866
  -Hartree energ DENC   =      -308.31253897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84721825
  PAW double counting   =       569.96548849     -571.51160255
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.22388451
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49123635 eV

  energy without entropy =      -19.50283216  energy(sigma->0) =      -19.49510162


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1393
    SETDIJ:  cpu time    0.0000: real time    0.0044
     EDDAV:  cpu time    0.0469: real time    0.0464
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0141
    MIXING:  cpu time    0.0156: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2106

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5062671E-05  (-0.5450715E-05)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2975380 magnetization 

 Broyden mixing:
  rms(total) = 0.20190E-02    rms(broyden)= 0.20177E-02
  rms(prec ) = 0.24590E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7193
  1.0326  2.4059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13449866
  -Hartree energ DENC   =      -308.33524519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84902835
  PAW double counting   =       570.14430290     -571.69106642
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.20233387
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49123129 eV

  energy without entropy =      -19.50282710  energy(sigma->0) =      -19.49509656


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1391
    SETDIJ:  cpu time    0.0156: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0552
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0121
    MIXING:  cpu time    0.0000: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2142

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9067383E-05  (-0.2788325E-05)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2975479 magnetization 

 Broyden mixing:
  rms(total) = 0.36819E-03    rms(broyden)= 0.36800E-03
  rms(prec ) = 0.52232E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7498
  1.0839  2.4124  1.7530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13449866
  -Hartree energ DENC   =      -308.34784088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85007508
  PAW double counting   =       570.26390139     -571.81107595
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19038293
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49124036 eV

  energy without entropy =      -19.50283617  energy(sigma->0) =      -19.49510563


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1460
    SETDIJ:  cpu time    0.0156: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0496
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0127
    MIXING:  cpu time    0.0000: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2165

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1188491E-05  (-0.2883798E-06)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2975209 magnetization 

 Broyden mixing:
  rms(total) = 0.15745E-03    rms(broyden)= 0.15699E-03
  rms(prec ) = 0.22779E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5731
  2.4885  1.0161  1.3939  1.3939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13449866
  -Hartree energ DENC   =      -308.35071102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85022768
  PAW double counting   =       570.29461508     -571.84183209
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18762413
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49124155 eV

  energy without entropy =      -19.50283736  energy(sigma->0) =      -19.49510682


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1149
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0312: real time    0.0374
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1559

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3224484E-06  (-0.1281032E-07)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2975209 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13449866
  -Hartree energ DENC   =      -308.35082744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85023709
  PAW double counting   =       570.27451985     -571.82171362
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18754069
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49124187 eV

  energy without entropy =      -19.50283768  energy(sigma->0) =      -19.49510714


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9156       2 -42.9123       3 -42.9156       4 -72.5551



 E-fermi :  -5.7450     XC(G=0):  -1.6823     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8701      2.00000
      2     -10.9075      2.00000
      3     -10.9028      2.00000
      4      -5.9134      2.00000
      5      -1.1398     -0.00000
      6       1.4578      0.00000
      7       1.6350      0.00000
      8       1.7665      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
 -2.360  -4.070   0.001   0.001   0.002
 -4.070  -6.934   0.003   0.003   0.006
  0.001   0.003  -0.330   0.001   0.003
  0.001   0.003   0.001  -0.331   0.002
  0.002   0.006   0.003   0.002  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.854  -0.774  -0.268  -0.217  -0.466
 -0.774   0.182   0.054   0.048   0.094
 -0.268   0.054   0.030   0.012   0.027
 -0.217   0.048   0.012   0.036   0.020
 -0.466   0.094   0.027   0.020   0.062


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


    CHARGE:  cpu time    0.0156: real time    0.0136
    FORLOC:  cpu time    0.0156: real time    0.0113
    FORNL :  cpu time    0.0000: real time    0.0082
    STRESS:  cpu time    0.0625: real time    0.0562
    FORCOR:  cpu time    0.1094: real time    0.1131
    FORHAR:  cpu time    0.0469: real time    0.0425
    MIXING:  cpu time    0.0000: real time    0.0053
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      70.88463    42.49509   -57.24524     0.00000     0.11513     0.00000
  Hartree   133.74548   107.31642    67.29177    -0.00000     0.04013    -0.00000
  E(xc)     -30.76682   -30.76744   -31.00645     0.00000     0.00014    -0.00000
  Local    -274.41884  -219.59206  -100.07584    -0.00000    -0.12675     0.00000
  n-local   -21.79908   -21.77902   -23.77189    -0.00000     0.00302    -0.00000
  augment     1.18880     1.18764     1.75560     0.00000    -0.00116     0.00000
  Kinetic   119.91537   119.80734   141.53773    -0.00000    -0.03655     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.56338    -0.64494    -0.82723     0.00000    -0.00604     0.00000
  in kB      -2.68639    -3.07534    -3.94454     0.00000    -0.02882     0.00000
  external pressure =       -3.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.551E+02 -.324E+02 -.242E+02   0.609E+02 0.357E+02 0.268E+02   -.571E+01 -.329E+01 -.257E+01   0.113E-03 0.591E-04 -.253E-03
   0.146E-13 0.647E+02 -.241E+02   0.847E-15 -.714E+02 0.266E+02   0.000E+00 0.659E+01 -.255E+01   0.146E-14 -.123E-03 -.255E-03
   0.551E+02 -.324E+02 -.242E+02   -.609E+02 0.357E+02 0.268E+02   0.571E+01 -.329E+01 -.257E+01   -.113E-03 0.591E-04 -.253E-03
   0.104E-12 0.870E-01 0.503E+02   -.701E-14 -.760E-01 -.802E+02   0.000E+00 -.114E-01 0.299E+02   0.170E-13 -.107E-03 -.135E-02
 -----------------------------------------------------------------------------------------------
   0.468E-13 0.750E-02 -.222E+02   0.951E-16 -.716E-14 0.000E+00   0.000E+00 -.700E-02 0.222E+02   0.186E-13 -.112E-03 -.211E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81598      3.97084      4.19241         0.041105      0.023303     -0.014618
      3.00000      2.55737      4.19114         0.000000     -0.045979     -0.013359
      2.18402      3.97084      4.19241        -0.041105      0.023303     -0.014618
      3.00000      3.50024      3.79270         0.000000     -0.000627      0.042595
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000384      0.000650


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49124187 eV

  energy  without entropy=      -19.50283768  energy(sigma->0) =      -19.49510714

 d Force = 0.4779695E-03[ 0.363E-03, 0.593E-03]  d Energy = 0.4785295E-03-0.560E-06
 d Force =-0.1076527E+00[-0.106E+00,-0.110E+00]  d Ewald  =-0.1076548E+00 0.210E-05


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


    POTLOK:  cpu time    0.1250: real time    0.1195


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.13585      0.07772     -0.47272
      0.00000     -0.15564     -0.46958
     -0.13585      0.07772     -0.47272
      0.00000      0.00020      0.50928

 NEB: forces: par spring, perp REAL, dneb     0.007316    0.070272    0.000000
 NEB: distance to prev, next image, angle between     0.405577    0.407041  116.014874
 NEB: projections on to tangent (spring, REAL)     0.007316    0.063732

 stress matrix after NEB project (eV)
     -0.56338      0.00000      0.00000
      0.00000     -0.64494     -0.00604
      0.00000     -0.00604     -0.82723
  FORCES: max atom, RMS     0.040267    0.035326
  FORCE total and by dimension    0.070652    0.037199
  Stress total and by dimension    1.190681    0.827227
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.19117065346720827     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.01653631     -0.01077748      0.02210185
     -0.00000000      0.01560311      0.02457869
      0.01653631     -0.01077748      0.02210185
     -0.00000000      0.00595185      0.00606378
 OPT: LBFGS, DeltaR:
      0.00109668      0.00052438      0.00278110
      0.00000000     -0.00121746      0.00248066
     -0.00109668      0.00052438      0.00278110
      0.00000000      0.00016869      0.00721451
 OPT: LBFGS, itr, rho:           17   2429.8269204817398     
 OPT: LBFGS, bound:           17
 OPT: LBFGS: positions in Cartesian coordinates
      3.83424335      3.98117966      4.21476883
      3.00000000      2.54931541      4.20396575
      2.16575665      3.98117966      4.21476883
      3.00000000      3.48761828      3.86697269
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0365
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0156: real time    0.0030
     LOOP+:  cpu time    1.6562: real time    1.6542


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1528
    SETDIJ:  cpu time    0.0000: real time    0.0044
     EDDAV:  cpu time    0.0469: real time    0.0467
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0169
    MIXING:  cpu time    0.0000: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2261

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3186365E-01  (-0.2522637E+01)
 number of electron       8.0000022 magnetization 
 augmentation part        0.3044247 magnetization 

 Broyden mixing:
  rms(total) = 0.89170E-01    rms(broyden)= 0.87495E-01
  rms(prec ) = 0.10552E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.73870005
  -Hartree energ DENC   =      -307.98181359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.81695763
  PAW double counting   =       570.24763083     -571.79479543
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.09564165
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.45937789 eV

  energy without entropy =      -19.47097370  energy(sigma->0) =      -19.46324316


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1405
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0469: real time    0.0469
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0312: real time    0.0169
    MIXING:  cpu time    0.0000: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2123

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7021767E-02  (-0.1422391E-01)
 number of electron       8.0000022 magnetization 
 augmentation part        0.3059408 magnetization 

 Broyden mixing:
  rms(total) = 0.52617E-01    rms(broyden)= 0.52476E-01
  rms(prec ) = 0.66002E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2398
  1.2398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.73870005
  -Hartree energ DENC   =      -308.35668670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84226206
  PAW double counting   =       576.88438633     -578.44007471
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.74457096
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.46639966 eV

  energy without entropy =      -19.47799547  energy(sigma->0) =      -19.47026493


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1333
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0781: real time    0.0734
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0127
    MIXING:  cpu time    0.0000: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2279

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2294377E-02  (-0.9309605E-03)
 number of electron       8.0000022 magnetization 
 augmentation part        0.3046944 magnetization 

 Broyden mixing:
  rms(total) = 0.22441E-01    rms(broyden)= 0.22427E-01
  rms(prec ) = 0.27864E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5904
  0.9940  2.1868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.73870005
  -Hartree energ DENC   =      -308.82844391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87223922
  PAW double counting   =       577.43634559     -579.00174113
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.29078938
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.46410528 eV

  energy without entropy =      -19.47570109  energy(sigma->0) =      -19.46797055


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1441
    SETDIJ:  cpu time    0.0000: real time    0.0044
     EDDAV:  cpu time    0.0469: real time    0.0458
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0199
    MIXING:  cpu time    0.0000: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2212

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4265129E-04  (-0.2099969E-03)
 number of electron       8.0000022 magnetization 
 augmentation part        0.3050033 magnetization 

 Broyden mixing:
  rms(total) = 0.49355E-02    rms(broyden)= 0.49338E-02
  rms(prec ) = 0.67798E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5046
  2.4160  1.0488  1.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.73870005
  -Hartree energ DENC   =      -308.89093310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87879891
  PAW double counting   =       577.23158887     -578.80056190
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.23132505
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.46414794 eV

  energy without entropy =      -19.47574375  energy(sigma->0) =      -19.46801321


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1451
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0469: real time    0.0416
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0145
    MIXING:  cpu time    0.0000: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2115

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1249797E-03  (-0.2364878E-04)
 number of electron       8.0000022 magnetization 
 augmentation part        0.3050092 magnetization 

 Broyden mixing:
  rms(total) = 0.23509E-02    rms(broyden)= 0.23488E-02
  rms(prec ) = 0.37901E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5125
  2.4956  0.9009  1.3268  1.3268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.73870005
  -Hartree energ DENC   =      -308.90584720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88017154
  PAW double counting   =       577.49776345     -579.06755695
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.21708808
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.46427291 eV

  energy without entropy =      -19.47586873  energy(sigma->0) =      -19.46813819


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1383
    SETDIJ:  cpu time    0.0000: real time    0.0045
     EDDAV:  cpu time    0.0469: real time    0.0470
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0103
    MIXING:  cpu time    0.0000: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2049

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1207650E-03  (-0.3678356E-05)
 number of electron       8.0000022 magnetization 
 augmentation part        0.3049583 magnetization 

 Broyden mixing:
  rms(total) = 0.79280E-03    rms(broyden)= 0.79153E-03
  rms(prec ) = 0.18475E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5224
  2.4594  1.9259  1.0071  1.1099  1.1099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.73870005
  -Hartree energ DENC   =      -308.93065411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88145878
  PAW double counting   =       577.70222098     -579.27217572
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19352794
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.46439368 eV

  energy without entropy =      -19.47598949  energy(sigma->0) =      -19.46825895


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1239
    SETDIJ:  cpu time    0.0000: real time    0.0029
     EDDAV:  cpu time    0.0469: real time    0.0451
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0129
    MIXING:  cpu time    0.0156: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1922

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7401605E-04  (-0.1341424E-05)
 number of electron       8.0000022 magnetization 
 augmentation part        0.3050163 magnetization 

 Broyden mixing:
  rms(total) = 0.43869E-03    rms(broyden)= 0.43853E-03
  rms(prec ) = 0.12532E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6074
  2.5600  2.4248  1.3422  1.3422  0.9877  0.9877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.73870005
  -Hartree energ DENC   =      -308.92578776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88101758
  PAW double counting   =       577.65112403     -579.22086278
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19824308
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.46446770 eV

  energy without entropy =      -19.47606351  energy(sigma->0) =      -19.46833297


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1430
    SETDIJ:  cpu time    0.0156: real time    0.0027
     EDDAV:  cpu time    0.0312: real time    0.0344
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0089
    MIXING:  cpu time    0.0000: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1931

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1061720E-03  (-0.2427862E-05)
 number of electron       8.0000022 magnetization 
 augmentation part        0.3050145 magnetization 

 Broyden mixing:
  rms(total) = 0.23923E-03    rms(broyden)= 0.23918E-03
  rms(prec ) = 0.49879E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7797
  3.8054  2.5291  1.6583  1.3197  0.9993  0.9993  1.1467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.73870005
  -Hartree energ DENC   =      -308.93810442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88144314
  PAW double counting   =       577.57285573     -579.14256137
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18649127
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.46457387 eV

  energy without entropy =      -19.47616968  energy(sigma->0) =      -19.46843914


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




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1184
    SETDIJ:  cpu time    0.0156: real time    0.0030
     EDDAV:  cpu time    0.0312: real time    0.0396
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0133
    MIXING:  cpu time    0.0000: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1802

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3143528E-04  (-0.5924004E-06)
 number of electron       8.0000022 magnetization 
 augmentation part        0.3050031 magnetization 

 Broyden mixing:
  rms(total) = 0.10989E-03    rms(broyden)= 0.10982E-03
  rms(prec ) = 0.23465E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0766
  5.6043  2.6656  2.3841  1.7031  1.1962  0.9900  1.0346  1.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.73870005
  -Hartree energ DENC   =      -308.94279305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88164255
  PAW double counting   =       577.56154461     -579.13127738
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18200636
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.46460530 eV

  energy without entropy =      -19.47620111  energy(sigma->0) =      -19.46847057


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




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1240
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0409
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0081
    MIXING:  cpu time    0.0000: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1832

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1494662E-04  (-0.3165831E-06)
 number of electron       8.0000022 magnetization 
 augmentation part        0.3050022 magnetization 

 Broyden mixing:
  rms(total) = 0.70054E-04    rms(broyden)= 0.70024E-04
  rms(prec ) = 0.10089E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0753
  5.8326  2.8975  2.5259  1.7570  1.5112  1.1425  1.0162  1.0162  0.9790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.73870005
  -Hartree energ DENC   =      -308.94025603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88153237
  PAW double counting   =       577.58087684     -579.15061576
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18444199
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.46462025 eV

  energy without entropy =      -19.47621606  energy(sigma->0) =      -19.46848552


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




--------------------------------------- Iteration     20(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1268
    SETDIJ:  cpu time    0.0156: real time    0.0029
     EDDAV:  cpu time    0.0312: real time    0.0429
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0125
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1897

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2210592E-05  (-0.3640489E-07)
 number of electron       8.0000022 magnetization 
 augmentation part        0.3050074 magnetization 

 Broyden mixing:
  rms(total) = 0.39477E-04    rms(broyden)= 0.39466E-04
  rms(prec ) = 0.59199E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1662
  6.3571  3.4198  2.4670  2.4670  1.7569  1.1438  1.0770  1.0770  0.9481  0.9481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.73870005
  -Hartree energ DENC   =      -308.93827147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88143889
  PAW double counting   =       577.58178676     -579.15151033
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18635064
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.46462246 eV

  energy without entropy =      -19.47621827  energy(sigma->0) =      -19.46848773


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




--------------------------------------- Iteration     20(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1122
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0312: real time    0.0323
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1472

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5179684E-06  (-0.9127035E-08)
 number of electron       8.0000022 magnetization 
 augmentation part        0.3050074 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.73870005
  -Hartree energ DENC   =      -308.93846564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88145079
  PAW double counting   =       577.57779553     -579.14751982
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18616817
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.46462298 eV

  energy without entropy =      -19.47621879  energy(sigma->0) =      -19.46848825


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.8309       2 -43.1920       3 -42.8309       4 -72.5088



 E-fermi :  -5.5301     XC(G=0):  -1.6783     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7761      2.00000
      2     -11.1792      2.00000
      3     -10.9393      2.00000
      4      -5.6984      2.00000
      5      -1.1295     -0.00000
      6       1.4383      0.00000
      7       1.6460      0.00000
      8       1.7983      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
 -2.359  -4.069   0.001   0.001   0.002
 -4.069  -6.931   0.003   0.002   0.006
  0.001   0.003  -0.331   0.001   0.003
  0.001   0.002   0.001  -0.332   0.002
  0.002   0.006   0.003   0.002  -0.328
 total augmentation occupancy for first ion, spin component:           1
  3.813  -0.767  -0.273  -0.182  -0.462
 -0.767   0.178   0.055   0.041   0.094
 -0.273   0.055   0.030   0.010   0.028
 -0.182   0.041   0.010   0.033   0.017
 -0.462   0.094   0.028   0.017   0.061


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


    CHARGE:  cpu time    0.0000: real time    0.0093
    FORLOC:  cpu time    0.0156: real time    0.0100
    FORNL :  cpu time    0.0156: real time    0.0091
    STRESS:  cpu time    0.0625: real time    0.0618
    FORCOR:  cpu time    0.1094: real time    0.1115
    FORHAR:  cpu time    0.0469: real time    0.0452
    MIXING:  cpu time    0.0000: real time    0.0063
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      73.10466    48.96750   -65.33348     0.00000    -0.23722     0.00000
  Hartree   134.72853   108.41977    65.78949    -0.00000     0.23137    -0.00000
  E(xc)     -30.78411   -30.77746   -31.07683    -0.00000     0.00443    -0.00000
  Local    -277.24572  -225.08678   -92.53528     0.00000    -0.28556    -0.00000
  n-local   -22.02329   -22.19893   -24.12188    -0.00000     0.08510    -0.00000
  augment     1.19794     1.17867     1.84235     0.00000    -0.00103     0.00000
  Kinetic   119.12827   118.68160   144.07500     0.00000    -0.28907     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.20662    -0.12854    -0.67354     0.00000    -0.49197     0.00000
  in kB      -5.75365    -0.61291    -3.21170     0.00000    -2.34592     0.00000
  external pressure =       -3.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.553E+02 -.334E+02 -.208E+02   0.607E+02 0.365E+02 0.229E+02   -.568E+01 -.338E+01 -.213E+01   -.265E-04 -.341E-04 -.412E-04
   0.154E-13 0.677E+02 -.214E+02   -.449E-15 -.759E+02 0.243E+02   0.000E+00 0.734E+01 -.238E+01   0.605E-15 0.223E-04 -.433E-04
   0.553E+02 -.334E+02 -.208E+02   -.607E+02 0.365E+02 0.229E+02   0.568E+01 -.338E+01 -.213E+01   0.265E-04 -.341E-04 -.412E-04
   0.100E-12 -.176E+01 0.430E+02   -.701E-14 0.301E+01 -.701E+02   0.000E+00 0.209E+00 0.267E+02   0.800E-14 -.113E-04 -.414E-03
 -----------------------------------------------------------------------------------------------
   0.441E-12 -.801E+00 -.200E+02   0.951E-16 0.000E+00 0.000E+00   0.000E+00 0.801E+00 0.200E+02   0.895E-14 -.572E-04 -.540E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.83424      3.98118      4.21477        -0.349408     -0.265462     -0.027867
      3.00000      2.54932      4.20397         0.000000     -0.922558      0.499703
      2.16576      3.98118      4.21477         0.349408     -0.265462     -0.027867
      3.00000      3.48762      3.86697         0.000000      1.453483     -0.443968
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000133      0.000350


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.46462298 eV

  energy  without entropy=      -19.47621879  energy(sigma->0) =      -19.46848825

 d Force =-0.2613815E-01[-0.570E-01, 0.470E-02]  d Energy =-0.2661889E-01 0.481E-03
 d Force =-0.6027355E+00[-0.327E+00,-0.879E+00]  d Ewald  =-0.6042014E+00 0.147E-02


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


    POTLOK:  cpu time    0.1094: real time    0.1107


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.09936      0.05790     -0.53834
      0.00000     -0.14355     -0.51126
     -0.09936      0.05790     -0.53834
      0.00000      0.02774      0.33344

 NEB: forces: par spring, perp REAL, dneb     0.276750    1.925265    0.000000
 NEB: distance to prev, next image, angle between     0.343584    0.398934  136.486517
 NEB: projections on to tangent (spring, REAL)     0.276750   -0.300929

 stress matrix after NEB project (eV)
     -1.20662      0.00000      0.00000
      0.00000     -0.12854     -0.49197
      0.00000     -0.49197     -0.67354
  FORCES: max atom, RMS     1.490849    0.972527
  FORCE total and by dimension    1.945054    1.469508
  Stress total and by dimension    1.552482    1.206625
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    6.9498581367695461E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.32545354      0.25093148      0.35090382
     -0.00000000      0.96828395     -0.19122834
     -0.32545354      0.25093148      0.35090382
     -0.00000000     -1.47014691      0.26521311
 OPT: LBFGS, DeltaR:
      0.01826523      0.01033653      0.02235479
      0.00000000     -0.00805215      0.01282881
     -0.01826523      0.01033653      0.02235479
      0.00000000     -0.01262092      0.07426962
 OPT: LBFGS, itr, rho:           18   8.9721399117738869     
 OPT: LBFGS, bound:           18
 OPT: LBFGS: positions in Cartesian coordinates
      3.82187899      3.97388462      4.19754542
      3.00000000      2.54912700      4.19508137
      2.17812101      3.97388462      4.19754542
      3.00000000      3.50239675      3.81645772
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0781: real time    0.0828
    FEWALD:  cpu time    0.0000: real time    0.0003
    ORTHCH:  cpu time    0.0156: real time    0.0030
     LOOP+:  cpu time    2.8125: real time    2.8477


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1421
    SETDIJ:  cpu time    0.0000: real time    0.0027
     EDDAV:  cpu time    0.0469: real time    0.0477
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0168
    MIXING:  cpu time    0.0156: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2139

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2335866E-01  (-0.1247012E+01)
 number of electron       8.0000047 magnetization 
 augmentation part        0.2961775 magnetization 

 Broyden mixing:
  rms(total) = 0.66100E-01    rms(broyden)= 0.64924E-01
  rms(prec ) = 0.81574E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.09633893
  -Hartree energ DENC   =      -308.95706042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89179603
  PAW double counting   =       577.57813320     -579.14786000
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.55891314
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48798112 eV

  energy without entropy =      -19.49957693  energy(sigma->0) =      -19.49184639


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1311
    SETDIJ:  cpu time    0.0000: real time    0.0027
     EDDAV:  cpu time    0.0469: real time    0.0470
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0146
    MIXING:  cpu time    0.0000: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1994

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3561053E-02  (-0.1037260E-01)
 number of electron       8.0000048 magnetization 
 augmentation part        0.3008467 magnetization 

 Broyden mixing:
  rms(total) = 0.38407E-01    rms(broyden)= 0.38296E-01
  rms(prec ) = 0.49558E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1956
  1.1956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.09633893
  -Hartree energ DENC   =      -308.38401421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85737055
  PAW double counting   =       573.72820557     -575.28709028
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11193700
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49154217 eV

  energy without entropy =      -19.50313798  energy(sigma->0) =      -19.49540744


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1249
    SETDIJ:  cpu time    0.0156: real time    0.0040
     EDDAV:  cpu time    0.0625: real time    0.0627
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0119
    MIXING:  cpu time    0.0156: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2103

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1255391E-02  (-0.4936671E-03)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2995490 magnetization 

 Broyden mixing:
  rms(total) = 0.19612E-01    rms(broyden)= 0.19606E-01
  rms(prec ) = 0.24239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5845
  0.8537  2.3152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.09633893
  -Hartree energ DENC   =      -308.53371047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86286967
  PAW double counting   =       573.10502060     -574.66316699
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.96722280
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49028678 eV

  energy without entropy =      -19.50188259  energy(sigma->0) =      -19.49415205


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1327
    SETDIJ:  cpu time    0.0156: real time    0.0043
     EDDAV:  cpu time    0.0312: real time    0.0421
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0152
    MIXING:  cpu time    0.0156: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2002

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1900723E-03  (-0.2371335E-03)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2993119 magnetization 

 Broyden mixing:
  rms(total) = 0.43038E-02    rms(broyden)= 0.43013E-02
  rms(prec ) = 0.62953E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5186
  2.3440  0.9486  1.2631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.09633893
  -Hartree energ DENC   =      -308.46198558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85639718
  PAW double counting   =       571.97563123     -573.53015593
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.03628696
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49047685 eV

  energy without entropy =      -19.50207266  energy(sigma->0) =      -19.49434212


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1348
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0625: real time    0.0484
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0149
    MIXING:  cpu time    0.0000: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2065

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6428928E-04  (-0.5037251E-04)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2997960 magnetization 

 Broyden mixing:
  rms(total) = 0.22150E-02    rms(broyden)= 0.22102E-02
  rms(prec ) = 0.29938E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4246
  2.4069  0.8738  1.2088  1.2088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.09633893
  -Hartree energ DENC   =      -308.37400944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85156489
  PAW double counting   =       571.65578137     -573.20917244
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.12062873
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49054114 eV

  energy without entropy =      -19.50213695  energy(sigma->0) =      -19.49440641


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1332
    SETDIJ:  cpu time    0.0156: real time    0.0043
     EDDAV:  cpu time    0.0312: real time    0.0371
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0087
    MIXING:  cpu time    0.0000: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1892

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4676603E-04  (-0.3583347E-05)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2996524 magnetization 

 Broyden mixing:
  rms(total) = 0.10468E-02    rms(broyden)= 0.10466E-02
  rms(prec ) = 0.18004E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5560
  2.5549  1.7050  1.7050  0.9075  0.9075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.09633893
  -Hartree energ DENC   =      -308.39493796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85264754
  PAW double counting   =       571.70355671     -573.25736112
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.10041629
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49058791 eV

  energy without entropy =      -19.50218372  energy(sigma->0) =      -19.49445318


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1459
    SETDIJ:  cpu time    0.0156: real time    0.0040
     EDDAV:  cpu time    0.0312: real time    0.0387
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0155
    MIXING:  cpu time    0.0156: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2099

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5846757E-04  (-0.1231858E-05)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2996866 magnetization 

 Broyden mixing:
  rms(total) = 0.41777E-03    rms(broyden)= 0.41752E-03
  rms(prec ) = 0.89503E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5213
  2.4610  2.0668  1.3844  1.3844  0.9157  0.9157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.09633893
  -Hartree energ DENC   =      -308.37900692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85177102
  PAW double counting   =       571.64715901     -573.20094592
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11554678
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49064638 eV

  energy without entropy =      -19.50224219  energy(sigma->0) =      -19.49451165


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1239
    SETDIJ:  cpu time    0.0156: real time    0.0030
     EDDAV:  cpu time    0.0312: real time    0.0353
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0115
    MIXING:  cpu time    0.0156: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1794

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4973954E-04  (-0.2041234E-05)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2997733 magnetization 

 Broyden mixing:
  rms(total) = 0.60845E-03    rms(broyden)= 0.60822E-03
  rms(prec ) = 0.97541E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6168
  2.9504  2.4221  1.5341  1.5341  1.0497  1.0497  0.7772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.09633893
  -Hartree energ DENC   =      -308.35402631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85050715
  PAW double counting   =       571.60623053     -573.15979072
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13953998
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49069612 eV

  energy without entropy =      -19.50229193  energy(sigma->0) =      -19.49456139


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




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1265
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0625: real time    0.0546
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0119
    MIXING:  cpu time    0.0000: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2036

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2797093E-04  (-0.1072653E-05)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2997122 magnetization 

 Broyden mixing:
  rms(total) = 0.12923E-03    rms(broyden)= 0.12902E-03
  rms(prec ) = 0.21527E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6869
  3.6722  2.5206  1.6329  1.6329  0.8588  1.0220  1.0220  1.1336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.09633893
  -Hartree energ DENC   =      -308.36013042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85088251
  PAW double counting   =       571.59996670     -573.15363735
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13372875
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49072409 eV

  energy without entropy =      -19.50231990  energy(sigma->0) =      -19.49458936


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




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1251
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0312: real time    0.0318
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0138
    MIXING:  cpu time    0.0000: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1805

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7860786E-05  (-0.1046436E-06)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2997121 magnetization 

 Broyden mixing:
  rms(total) = 0.70115E-04    rms(broyden)= 0.70067E-04
  rms(prec ) = 0.12263E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6845
  4.0253  2.5289  1.7402  1.7402  1.1898  1.1898  0.8414  0.9523  0.9523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.09633893
  -Hartree energ DENC   =      -308.36009364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85087881
  PAW double counting   =       571.58542561     -573.13909209
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13377385
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49073195 eV

  energy without entropy =      -19.50232776  energy(sigma->0) =      -19.49459722


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




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1348
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0465
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0113
    MIXING:  cpu time    0.0156: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2031

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4323162E-05  (-0.5238133E-07)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2997132 magnetization 

 Broyden mixing:
  rms(total) = 0.31942E-04    rms(broyden)= 0.31937E-04
  rms(prec ) = 0.62687E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9214
  5.8532  2.6081  2.4403  1.6181  1.6181  0.8394  1.1007  1.1007  1.0175  1.0175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.09633893
  -Hartree energ DENC   =      -308.36000093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85086165
  PAW double counting   =       571.59597534     -573.14964536
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13385018
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49073627 eV

  energy without entropy =      -19.50233208  energy(sigma->0) =      -19.49460154


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




--------------------------------------- Iteration     21(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1272
    SETDIJ:  cpu time    0.0000: real time    0.0027
     EDDAV:  cpu time    0.0312: real time    0.0343
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0108
    MIXING:  cpu time    0.0000: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1817

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1634135E-05  (-0.2600393E-07)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2997132 magnetization 

 Broyden mixing:
  rms(total) = 0.15459E-04    rms(broyden)= 0.15457E-04
  rms(prec ) = 0.27580E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0344
  6.3748  3.2163  2.4844  1.8942  1.7812  1.4523  1.2794  0.8455  1.0284  1.0109
  1.0109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.09633893
  -Hartree energ DENC   =      -308.36027294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85086939
  PAW double counting   =       571.60343176     -573.15710872
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13358061
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49073790 eV

  energy without entropy =      -19.50233372  energy(sigma->0) =      -19.49460317


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




--------------------------------------- Iteration     21(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1193
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0473
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1701

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2598653E-06  (-0.4862601E-08)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2997132 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.09633893
  -Hartree energ DENC   =      -308.36054709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85088346
  PAW double counting   =       571.60320446     -573.15688274
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13331946
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49073816 eV

  energy without entropy =      -19.50233398  energy(sigma->0) =      -19.49460343


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9296       2 -42.8837       3 -42.9296       4 -72.5398



 E-fermi :  -5.6650     XC(G=0):  -1.6795     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8235      2.00000
      2     -10.9685      2.00000
      3     -10.9412      2.00000
      4      -5.8334      2.00000
      5      -1.1368     -0.00000
      6       1.4603      0.00000
      7       1.6371      0.00000
      8       1.7591      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
 -2.360  -4.070   0.001   0.001   0.002
 -4.070  -6.935   0.003   0.002   0.006
  0.001   0.003  -0.330   0.001   0.003
  0.001   0.002   0.001  -0.331   0.002
  0.002   0.006   0.003   0.002  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.861  -0.775  -0.271  -0.209  -0.473
 -0.775   0.182   0.055   0.046   0.096
 -0.271   0.055   0.030   0.011   0.028
 -0.209   0.046   0.011   0.036   0.019
 -0.473   0.096   0.028   0.019   0.063


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


    CHARGE:  cpu time    0.0156: real time    0.0079
    FORLOC:  cpu time    0.0000: real time    0.0076
    FORNL :  cpu time    0.0000: real time    0.0073
    STRESS:  cpu time    0.0469: real time    0.0517
    FORCOR:  cpu time    0.1094: real time    0.1185
    FORHAR:  cpu time    0.0469: real time    0.0407
    MIXING:  cpu time    0.0156: real time    0.0060
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      72.65468    43.67846   -60.23683    -0.00000     0.27307    -0.00000
  Hartree   134.08007   107.61667    66.66385    -0.00000     0.03477    -0.00000
  E(xc)     -30.75969   -30.76158   -31.02097     0.00000    -0.00003    -0.00000
  Local    -276.00963  -220.77862   -97.19262     0.00000    -0.20513    -0.00000
  n-local   -21.89446   -21.85058   -23.86793    -0.00000    -0.00418    -0.00000
  augment     1.18675     1.18827     1.78506    -0.00000    -0.00215    -0.00000
  Kinetic   119.45832   119.41515   142.40664     0.00000    -0.04097     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.59686    -0.80515    -0.77572     0.00000     0.05539     0.00000
  in kB      -2.84607    -3.83925    -3.69893     0.00000     0.26414     0.00000
  external pressure =       -3.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.556E+02 -.325E+02 -.232E+02   0.614E+02 0.359E+02 0.257E+02   -.580E+01 -.333E+01 -.245E+01   0.198E-05 0.614E-05 0.159E-05
   0.145E-13 0.650E+02 -.228E+02   0.144E-14 -.715E+02 0.251E+02   0.000E+00 0.661E+01 -.239E+01   0.125E-14 -.110E-05 -.202E-06
   0.556E+02 -.325E+02 -.232E+02   -.614E+02 0.359E+02 0.257E+02   0.580E+01 -.333E+01 -.245E+01   -.198E-05 0.614E-05 0.159E-05
   0.997E-13 0.193E+00 0.476E+02   0.214E-13 -.270E+00 -.765E+02   0.000E+00 -.899E-01 0.288E+02   0.109E-13 0.374E-05 0.147E-04
 -----------------------------------------------------------------------------------------------
   0.398E-12 0.137E+00 -.215E+02   0.951E-16 0.350E-14 -.142E-13   0.000E+00 -.137E+00 0.215E+02   0.127E-13 0.149E-04 0.176E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.82188      3.97388      4.19755         0.022997      0.022711      0.054653
      3.00000      2.54913      4.19508         0.000000      0.121729     -0.011053
      2.17812      3.97388      4.19755        -0.022997      0.022711      0.054653
      3.00000      3.50240      3.81646         0.000000     -0.167152     -0.098252
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000037     -0.000628


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49073816 eV

  energy  without entropy=      -19.50233398  energy(sigma->0) =      -19.49460343

 d Force = 0.2645030E-01[-0.214E-03, 0.531E-01]  d Energy = 0.2611519E-01 0.335E-03
 d Force = 0.6428376E+00[ 0.723E+00, 0.563E+00]  d Ewald  = 0.6423611E+00 0.476E-03


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


    POTLOK:  cpu time    0.1094: real time    0.1148


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.12323      0.07152     -0.49504
      0.00000     -0.13660     -0.48887
     -0.12323      0.07152     -0.49504
      0.00000     -0.00645      0.45998

 NEB: forces: par spring, perp REAL, dneb     0.060883    0.224699    0.000000
 NEB: distance to prev, next image, angle between     0.386786    0.398963  122.534977
 NEB: projections on to tangent (spring, REAL)     0.060883   -0.100535

 stress matrix after NEB project (eV)
     -0.59686      0.00000      0.00000
      0.00000     -0.80515      0.05539
      0.00000      0.05539     -0.77572
  FORCES: max atom, RMS     0.169897    0.116400
  FORCE total and by dimension    0.232801    0.168192
  Stress total and by dimension    1.269796    0.805146
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    3.7948294891653342E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.33490088     -0.26626914     -0.31359739
     -0.00000000     -1.10516249      0.29432541
      0.33490088     -0.26626914     -0.31359739
     -0.00000000      1.63770077     -0.22734603
 OPT: LBFGS, DeltaR:
     -0.01236436     -0.00729503     -0.01722342
      0.00000000     -0.00018840     -0.00888438
      0.01236436     -0.00729503     -0.01722342
      0.00000000      0.01477847     -0.05051496
 OPT: LBFGS, itr, rho:           19   9.9537970281434536     
 OPT: LBFGS, bound:           19
 OPT: LBFGS: positions in Cartesian coordinates
      3.81487962      3.97047269      4.18826544
      3.00000000      2.56033288      4.18660994
      2.18512038      3.97047269      4.18826544
      3.00000000      3.49801473      3.78071316
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.4062: real time    0.4161
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0156: real time    0.0037
     LOOP+:  cpu time    3.3125: real time    3.3287


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1305
    SETDIJ:  cpu time    0.0156: real time    0.0043
     EDDAV:  cpu time    0.0469: real time    0.0423
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0097
    MIXING:  cpu time    0.0000: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1915

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2195716E-02  (-0.5583636E+00)
 number of electron       8.0000042 magnetization 
 augmentation part        0.2942143 magnetization 

 Broyden mixing:
  rms(total) = 0.42520E-01    rms(broyden)= 0.41732E-01
  rms(prec ) = 0.51231E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.88270045
  -Hartree energ DENC   =      -308.51970144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86652847
  PAW double counting   =       571.60191588     -573.15559261
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.77397722
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48854219 eV

  energy without entropy =      -19.50013800  energy(sigma->0) =      -19.49240746


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1200
    SETDIJ:  cpu time    0.0000: real time    0.0027
     EDDAV:  cpu time    0.0312: real time    0.0316
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0126
    MIXING:  cpu time    0.0000: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1706

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1648307E-02  (-0.3842734E-02)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2967003 magnetization 

 Broyden mixing:
  rms(total) = 0.23981E-01    rms(broyden)= 0.23911E-01
  rms(prec ) = 0.30582E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2786
  1.2786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.88270045
  -Hartree energ DENC   =      -308.18649988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84595098
  PAW double counting   =       569.46282403     -571.00988969
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.09486067
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49019050 eV

  energy without entropy =      -19.50178631  energy(sigma->0) =      -19.49405577


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1277
    SETDIJ:  cpu time    0.0156: real time    0.0049
     EDDAV:  cpu time    0.0625: real time    0.0645
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0161
    MIXING:  cpu time    0.0000: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2181

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3831594E-03  (-0.1512543E-03)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2961488 magnetization 

 Broyden mixing:
  rms(total) = 0.12073E-01    rms(broyden)= 0.12069E-01
  rms(prec ) = 0.15023E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6459
  0.8885  2.4033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.88270045
  -Hartree energ DENC   =      -308.24931649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84705342
  PAW double counting   =       569.04075038     -570.58671465
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.03386473
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48980734 eV

  energy without entropy =      -19.50140315  energy(sigma->0) =      -19.49367261


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1427
    SETDIJ:  cpu time    0.0156: real time    0.0032
     EDDAV:  cpu time    0.0312: real time    0.0421
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0136
    MIXING:  cpu time    0.0156: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2077

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3288812E-04  (-0.9079908E-04)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2959062 magnetization 

 Broyden mixing:
  rms(total) = 0.24874E-02    rms(broyden)= 0.24865E-02
  rms(prec ) = 0.37947E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5472
  2.3816  0.9972  1.2627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.88270045
  -Hartree energ DENC   =      -308.19712933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84185437
  PAW double counting   =       568.52118606     -570.06478519
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08325087
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48984022 eV

  energy without entropy =      -19.50143604  energy(sigma->0) =      -19.49370549


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1218
    SETDIJ:  cpu time    0.0156: real time    0.0028
     EDDAV:  cpu time    0.0312: real time    0.0445
       DOS:  cpu time    0.0000: real time    0.0007
    CHARGE:  cpu time    0.0156: real time    0.0151
    MIXING:  cpu time    0.0156: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1901

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3079908E-04  (-0.1688334E-04)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2962281 magnetization 

 Broyden mixing:
  rms(total) = 0.10954E-02    rms(broyden)= 0.10921E-02
  rms(prec ) = 0.17215E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3886
  2.4545  0.8745  1.1127  1.1127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.88270045
  -Hartree energ DENC   =      -308.14233047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83891086
  PAW double counting   =       568.34947224     -569.89239972
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13580867
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48987102 eV

  energy without entropy =      -19.50146683  energy(sigma->0) =      -19.49373629


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1280
    SETDIJ:  cpu time    0.0000: real time    0.0031
     EDDAV:  cpu time    0.0625: real time    0.0615
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0116
    MIXING:  cpu time    0.0000: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2095

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1893283E-04  (-0.8121669E-06)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2961669 magnetization 

 Broyden mixing:
  rms(total) = 0.60923E-03    rms(broyden)= 0.60910E-03
  rms(prec ) = 0.11544E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5605
  2.5769  1.7173  1.7173  0.8956  0.8956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.88270045
  -Hartree energ DENC   =      -308.14784265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83913572
  PAW double counting   =       568.38000559     -569.92308144
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13039191
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48988996 eV

  energy without entropy =      -19.50148577  energy(sigma->0) =      -19.49375523


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1310
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0312: real time    0.0363
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0106
    MIXING:  cpu time    0.0000: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1873

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4251151E-04  (-0.6579411E-06)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2961668 magnetization 

 Broyden mixing:
  rms(total) = 0.25427E-03    rms(broyden)= 0.25417E-03
  rms(prec ) = 0.57633E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4833
  2.4433  2.2492  1.2030  1.2030  0.8443  0.9572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.88270045
  -Hartree energ DENC   =      -308.14189206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83882104
  PAW double counting   =       568.35221465     -569.89540860
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13595224
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48993247 eV

  energy without entropy =      -19.50152828  energy(sigma->0) =      -19.49379774


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1208
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0312: real time    0.0326
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0111
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1731

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2129687E-04  (-0.5491766E-06)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2962101 magnetization 

 Broyden mixing:
  rms(total) = 0.33032E-03    rms(broyden)= 0.33024E-03
  rms(prec ) = 0.58217E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6079
  2.8474  2.4704  1.5677  1.5677  1.0087  1.0087  0.7848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.88270045
  -Hartree energ DENC   =      -308.12941895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83818992
  PAW double counting   =       568.35015988     -569.89325723
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14791211
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48995376 eV

  energy without entropy =      -19.50154958  energy(sigma->0) =      -19.49381903


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




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1202
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0427
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0128
    MIXING:  cpu time    0.0000: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1839

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1945675E-04  (-0.5595930E-06)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2961778 magnetization 

 Broyden mixing:
  rms(total) = 0.66200E-04    rms(broyden)= 0.66058E-04
  rms(prec ) = 0.13437E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7001
  3.9593  2.5233  1.5665  1.5665  1.1778  0.9905  0.9905  0.8266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.88270045
  -Hartree energ DENC   =      -308.13081939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83828533
  PAW double counting   =       568.36119211     -569.90433527
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14658073
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48997322 eV

  energy without entropy =      -19.50156903  energy(sigma->0) =      -19.49383849


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




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1217
    SETDIJ:  cpu time    0.0000: real time    0.0031
     EDDAV:  cpu time    0.0469: real time    0.0538
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0115
    MIXING:  cpu time    0.0156: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1977

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4624041E-05  (-0.5972938E-07)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2961770 magnetization 

 Broyden mixing:
  rms(total) = 0.50173E-04    rms(broyden)= 0.50132E-04
  rms(prec ) = 0.90815E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8838
  5.2592  2.5228  2.2777  1.5350  1.5350  1.0126  1.0126  0.9601  0.8394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.88270045
  -Hartree energ DENC   =      -308.13102201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83829371
  PAW double counting   =       568.35526704     -569.89841525
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14638607
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48997785 eV

  energy without entropy =      -19.50157366  energy(sigma->0) =      -19.49384312


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




--------------------------------------- Iteration     22(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1359
    SETDIJ:  cpu time    0.0156: real time    0.0046
     EDDAV:  cpu time    0.0312: real time    0.0316
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0124
    MIXING:  cpu time    0.0156: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1909

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2981338E-05  (-0.5104692E-07)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2961797 magnetization 

 Broyden mixing:
  rms(total) = 0.18816E-04    rms(broyden)= 0.18811E-04
  rms(prec ) = 0.33701E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9512
  5.9638  2.8061  2.4979  1.6175  1.6175  1.1956  0.8337  1.0099  1.0099  0.9598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.88270045
  -Hartree energ DENC   =      -308.13079381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83827212
  PAW double counting   =       568.35350745     -569.89664910
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14660222
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48998083 eV

  energy without entropy =      -19.50157664  energy(sigma->0) =      -19.49384610


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




--------------------------------------- Iteration     22(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1213
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0507
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1756

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3469348E-06  (-0.4885216E-08)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2961797 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.88270045
  -Hartree energ DENC   =      -308.13119740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83829122
  PAW double counting   =       568.35407092     -569.89721952
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14621113
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48998117 eV

  energy without entropy =      -19.50157698  energy(sigma->0) =      -19.49384644


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.8867       2 -42.9346       3 -42.8867       4 -72.5631



 E-fermi :  -5.7756     XC(G=0):  -1.6748     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8754      2.00000
      2     -10.8975      2.00000
      3     -10.8562      2.00000
      4      -5.9440      2.00000
      5      -1.1405     -0.00000
      6       1.4681      0.00000
      7       1.6390      0.00000
      8       1.7729      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
 -2.360  -4.070   0.001   0.001   0.002
 -4.070  -6.933   0.003   0.003   0.006
  0.001   0.003  -0.330   0.001   0.002
  0.001   0.003   0.001  -0.331   0.002
  0.002   0.006   0.002   0.002  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.840  -0.772  -0.266  -0.219  -0.459
 -0.772   0.182   0.054   0.048   0.093
 -0.266   0.054   0.030   0.012   0.027
 -0.219   0.048   0.012   0.036   0.020
 -0.459   0.093   0.027   0.020   0.060


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


    CHARGE:  cpu time    0.0156: real time    0.0093
    FORLOC:  cpu time    0.0000: real time    0.0086
    FORNL :  cpu time    0.0156: real time    0.0083
    STRESS:  cpu time    0.0625: real time    0.0600
    FORCOR:  cpu time    0.1250: real time    0.1249
    FORHAR:  cpu time    0.0312: real time    0.0362
    MIXING:  cpu time    0.0000: real time    0.0057
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      69.85930    42.13090   -56.10752    -0.00000     0.01220     0.00000
  Hartree   133.53144   107.13843    67.46172    -0.00000     0.06494    -0.00000
  E(xc)     -30.75751   -30.75680   -30.98847    -0.00000     0.00070    -0.00000
  Local    -273.49703  -219.12063  -101.08678    -0.00000    -0.11411     0.00000
  n-local   -21.71672   -21.72480   -23.70379    -0.00000     0.01505    -0.00000
  augment     1.18944     1.18563     1.74372     0.00000    -0.00084     0.00000
  Kinetic   120.04257   119.86627   141.12751    -0.00000    -0.06219     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.66142    -0.59393    -0.86652     0.00000    -0.08425     0.00000
  in kB      -3.15390    -2.83209    -4.13192     0.00000    -0.40171     0.00000
  external pressure =       -3.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.547E+02 -.323E+02 -.245E+02   0.603E+02 0.356E+02 0.271E+02   -.563E+01 -.326E+01 -.259E+01   0.410E-05 0.176E-04 0.235E-04
   0.146E-13 0.646E+02 -.246E+02   0.972E-17 -.714E+02 0.273E+02   0.000E+00 0.660E+01 -.263E+01   0.485E-15 -.157E-04 0.323E-04
   0.547E+02 -.323E+02 -.245E+02   -.603E+02 0.356E+02 0.271E+02   0.563E+01 -.326E+01 -.259E+01   -.410E-05 0.176E-04 0.235E-04
   0.105E-12 -.942E-01 0.512E+02   0.951E-16 0.242E+00 -.814E+02   0.000E+00 0.484E-01 0.303E+02   0.969E-14 0.146E-03 0.285E-03
 -----------------------------------------------------------------------------------------------
   0.176E-12 -.122E+00 -.225E+02   0.951E-16 -.555E-16 0.000E+00   0.000E+00 0.123E+00 0.225E+02   0.104E-13 0.165E-03 0.364E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81488      3.97047      4.18827        -0.022665     -0.024518     -0.077087
      3.00000      2.56033      4.18661         0.000000     -0.147405      0.009038
      2.18512      3.97047      4.18827         0.022665     -0.024518     -0.077087
      3.00000      3.49801      3.78071         0.000000      0.196441      0.145136
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000801      0.001023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.48998117 eV

  energy  without entropy=      -19.50157698  energy(sigma->0) =      -19.49384644

 d Force =-0.8253861E-03[-0.586E-02, 0.421E-02]  d Energy =-0.7569908E-03-0.684E-04
 d Force = 0.2134616E+00[ 0.287E+00, 0.140E+00]  d Ewald  = 0.2136385E+00-0.177E-03


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


    POTLOK:  cpu time    0.1250: real time    0.1210


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.13628      0.07718     -0.46174
      0.00000     -0.16038     -0.45768
     -0.13628      0.07718     -0.46174
      0.00000      0.00603      0.53787

 NEB: forces: par spring, perp REAL, dneb     0.052517    0.264545    0.000000
 NEB: distance to prev, next image, angle between     0.418172    0.407669  113.052669
 NEB: projections on to tangent (spring, REAL)    -0.052517    0.159980

 stress matrix after NEB project (eV)
     -0.66142      0.00000      0.00000
      0.00000     -0.59393     -0.08425
      0.00000     -0.08425     -0.86652
  FORCES: max atom, RMS     0.197581    0.134854
  FORCE total and by dimension    0.269708    0.195159
  Stress total and by dimension    1.247111    0.866523
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.12381828685690821     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.09451339      0.07517383     -0.04628724
     -0.00000000      0.21300399     -0.19625847
     -0.09451339      0.07517383     -0.04628724
     -0.00000000     -0.36335165     -0.05484413
 OPT: LBFGS, DeltaR:
     -0.00699937     -0.00341193     -0.00927998
      0.00000000      0.01120587     -0.00847142
      0.00699937     -0.00341193     -0.00927998
      0.00000000     -0.00438202     -0.03574457
 OPT: LBFGS, itr, rho:           20   69.026677198815207     
 OPT: LBFGS, bound:           20
 OPT: LBFGS: positions in Cartesian coordinates
      3.81855806      3.97225520      4.19283297
      3.00000000      2.55447601      4.19133874
      2.18144194      3.97225520      4.19283297
      3.00000000      3.50030659      3.79988641
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0469: real time    0.0487
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0156: real time    0.0031
     LOOP+:  cpu time    2.7188: real time    2.7302


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1583
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0467
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0312: real time    0.0203
    MIXING:  cpu time    0.0000: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2350

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1341811E-02  (-0.1613790E+00)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2986985 magnetization 

 Broyden mixing:
  rms(total) = 0.22520E-01    rms(broyden)= 0.22105E-01
  rms(prec ) = 0.26859E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.05608451
  -Hartree energ DENC   =      -308.06163809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83073344
  PAW double counting   =       568.35486333     -569.89801166
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.38293845
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49132264 eV

  energy without entropy =      -19.50291845  energy(sigma->0) =      -19.49518791


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1364
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0442
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0114
    MIXING:  cpu time    0.0000: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1995

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3567409E-03  (-0.9042164E-03)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2982197 magnetization 

 Broyden mixing:
  rms(total) = 0.12736E-01    rms(broyden)= 0.12701E-01
  rms(prec ) = 0.15957E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4176
  1.4176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.05608451
  -Hartree energ DENC   =      -308.20874060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84013684
  PAW double counting   =       569.76822971     -571.31440766
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.24256646
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49167938 eV

  energy without entropy =      -19.50327519  energy(sigma->0) =      -19.49554465


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1427
    SETDIJ:  cpu time    0.0000: real time    0.0046
     EDDAV:  cpu time    0.0625: real time    0.0740
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0156: real time    0.0134
    MIXING:  cpu time    0.0000: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2385

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1037688E-03  (-0.3823166E-04)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2982135 magnetization 

 Broyden mixing:
  rms(total) = 0.51207E-02    rms(broyden)= 0.51172E-02
  rms(prec ) = 0.63249E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7106
  1.0136  2.4076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.05608451
  -Hartree energ DENC   =      -308.25824701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84434647
  PAW double counting   =       570.16272900     -571.71072560
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19534726
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49157561 eV

  energy without entropy =      -19.50317142  energy(sigma->0) =      -19.49544088


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1569
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0469: real time    0.0479
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0148
    MIXING:  cpu time    0.0000: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2300

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3200578E-04  (-0.1535096E-04)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2982594 magnetization 

 Broyden mixing:
  rms(total) = 0.89294E-03    rms(broyden)= 0.89239E-03
  rms(prec ) = 0.13613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6775
  1.0423  2.3784  1.6119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.05608451
  -Hartree energ DENC   =      -308.28952841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84706802
  PAW double counting   =       570.36995048     -571.91908319
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16568331
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49160762 eV

  energy without entropy =      -19.50320343  energy(sigma->0) =      -19.49547289


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1365
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0452
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0132
    MIXING:  cpu time    0.0000: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2021

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1079660E-04  (-0.1574869E-05)
 number of electron       8.0000054 magnetization 
 augmentation part        0.2981998 magnetization 

 Broyden mixing:
  rms(total) = 0.37334E-03    rms(broyden)= 0.37215E-03
  rms(prec ) = 0.67310E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5437
  2.4546  1.9020  1.0676  0.7505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.05608451
  -Hartree energ DENC   =      -308.29805757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84751259
  PAW double counting   =       570.49036586     -572.03965675
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15745133
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49161841 eV

  energy without entropy =      -19.50321422  energy(sigma->0) =      -19.49548368


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1320
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0625: real time    0.0618
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0101
    MIXING:  cpu time    0.0000: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2135

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4950254E-05  (-0.8056049E-07)
 number of electron       8.0000054 magnetization 
 augmentation part        0.2982023 magnetization 

 Broyden mixing:
  rms(total) = 0.21382E-03    rms(broyden)= 0.21370E-03
  rms(prec ) = 0.46077E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6224
  2.5345  2.0094  0.9307  1.1253  1.5119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.05608451
  -Hartree energ DENC   =      -308.29989256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84762036
  PAW double counting   =       570.49023155     -572.03951031
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15574120
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49162336 eV

  energy without entropy =      -19.50321917  energy(sigma->0) =      -19.49548863


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




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1231
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0312: real time    0.0275
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0076
    MIXING:  cpu time    0.0000: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1661

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8745441E-05  (-0.1295529E-06)
 number of electron       8.0000054 magnetization 
 augmentation part        0.2982174 magnetization 

 Broyden mixing:
  rms(total) = 0.98567E-04    rms(broyden)= 0.98540E-04
  rms(prec ) = 0.24161E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6671
  2.5288  2.5288  0.8740  1.1240  1.4735  1.4735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.05608451
  -Hartree energ DENC   =      -308.30087053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84764128
  PAW double counting   =       570.43487220     -571.98405504
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15488881
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49163211 eV

  energy without entropy =      -19.50322792  energy(sigma->0) =      -19.49549738


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




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1201
    SETDIJ:  cpu time    0.0000: real time    0.0029
     EDDAV:  cpu time    0.0312: real time    0.0316
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0086
    MIXING:  cpu time    0.0156: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1669

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5928373E-05  (-0.1113204E-06)
 number of electron       8.0000054 magnetization 
 augmentation part        0.2982031 magnetization 

 Broyden mixing:
  rms(total) = 0.72134E-04    rms(broyden)= 0.72095E-04
  rms(prec ) = 0.13142E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7198
  3.5827  2.5609  1.7707  1.2524  1.1012  0.9627  0.8081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.05608451
  -Hartree energ DENC   =      -308.30590992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84788224
  PAW double counting   =       570.41911074     -571.96829315
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15009674
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49163804 eV

  energy without entropy =      -19.50323385  energy(sigma->0) =      -19.49550331


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




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1206
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0385
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0112
    MIXING:  cpu time    0.0000: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1787

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1218948E-05  (-0.1188287E-07)
 number of electron       8.0000054 magnetization 
 augmentation part        0.2982081 magnetization 

 Broyden mixing:
  rms(total) = 0.52784E-04    rms(broyden)= 0.52782E-04
  rms(prec ) = 0.81817E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9159
  4.5354  2.4022  2.4022  1.9384  1.0557  1.0557  0.9097  1.0280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.05608451
  -Hartree energ DENC   =      -308.30531041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84784298
  PAW double counting   =       570.41154150     -571.96070748
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15067464
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49163926 eV

  energy without entropy =      -19.50323507  energy(sigma->0) =      -19.49550453


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




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1292
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0312: real time    0.0292
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0082
    MIXING:  cpu time    0.0000: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1764

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1286157E-05  (-0.2431631E-07)
 number of electron       8.0000054 magnetization 
 augmentation part        0.2982103 magnetization 

 Broyden mixing:
  rms(total) = 0.14242E-04    rms(broyden)= 0.14232E-04
  rms(prec ) = 0.25799E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9990
  5.7645  2.5909  2.3982  1.9296  1.2078  1.0994  1.0994  0.8960  1.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.05608451
  -Hartree energ DENC   =      -308.30454013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84780841
  PAW double counting   =       570.42255412     -571.97173830
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15139343
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49164054 eV

  energy without entropy =      -19.50323635  energy(sigma->0) =      -19.49550581


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




--------------------------------------- Iteration     23(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1240
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0464
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1741

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1174753E-06  (-0.1040773E-08)
 number of electron       8.0000054 magnetization 
 augmentation part        0.2982103 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.05608451
  -Hartree energ DENC   =      -308.30453536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84780876
  PAW double counting   =       570.42382240     -571.97300757
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15139767
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49164066 eV

  energy without entropy =      -19.50323647  energy(sigma->0) =      -19.49550593


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9122       2 -42.9091       3 -42.9122       4 -72.5498



 E-fermi :  -5.7149     XC(G=0):  -1.6749     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8496      2.00000
      2     -10.9234      2.00000
      3     -10.9194      2.00000
      4      -5.8833      2.00000
      5      -1.1364     -0.00000
      6       1.4665      0.00000
      7       1.6387      0.00000
      8       1.7674      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
 -2.360  -4.070   0.001   0.001   0.002
 -4.070  -6.934   0.003   0.002   0.006
  0.001   0.003  -0.330   0.001   0.003
  0.001   0.002   0.001  -0.331   0.002
  0.002   0.006   0.003   0.002  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.853  -0.774  -0.269  -0.214  -0.467
 -0.774   0.182   0.055   0.047   0.095
 -0.269   0.055   0.030   0.011   0.027
 -0.214   0.047   0.011   0.036   0.020
 -0.467   0.095   0.027   0.020   0.062


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


    CHARGE:  cpu time    0.0156: real time    0.0132
    FORLOC:  cpu time    0.0156: real time    0.0100
    FORNL :  cpu time    0.0156: real time    0.0118
    STRESS:  cpu time    0.0625: real time    0.0588
    FORCOR:  cpu time    0.1094: real time    0.1128
    FORHAR:  cpu time    0.0312: real time    0.0344
    MIXING:  cpu time    0.0000: real time    0.0040
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      71.41300    43.00526   -58.36220     0.00000     0.12211    -0.00000
  Hartree   133.84880   107.41504    67.04038    -0.00000     0.04132    -0.00000
  E(xc)     -30.76152   -30.76225   -31.00903    -0.00000     0.00016    -0.00000
  Local    -274.90758  -220.06134   -98.97750    -0.00000    -0.13270     0.00000
  n-local   -21.82134   -21.80143   -23.79955    -0.00000     0.00346    -0.00000
  augment     1.18822     1.18731     1.76569     0.00000    -0.00126    -0.00000
  Kinetic   119.73721   119.63535   141.84371    -0.00000    -0.03946     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.61612    -0.69497    -0.81140     0.00000    -0.00637     0.00000
  in kB      -2.93791    -3.31387    -3.86908     0.00000    -0.03037     0.00000
  external pressure =       -3.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      336.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  7.000000000  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.552E+02 -.325E+02 -.238E+02   0.610E+02 0.358E+02 0.263E+02   -.573E+01 -.330E+01 -.252E+01   -.109E-04 -.127E-04 -.116E-04
   0.135E-13 0.649E+02 -.237E+02   -.471E-15 -.715E+02 0.262E+02   0.000E+00 0.661E+01 -.250E+01   0.211E-14 0.121E-04 -.116E-04
   0.552E+02 -.325E+02 -.238E+02   -.610E+02 0.358E+02 0.263E+02   0.573E+01 -.330E+01 -.252E+01   0.109E-04 -.127E-04 -.116E-04
   0.105E-12 0.717E-01 0.493E+02   0.720E-14 -.552E-01 -.788E+02   0.000E+00 -.167E-01 0.295E+02   0.158E-13 -.408E-04 0.321E-04
 -----------------------------------------------------------------------------------------------
   0.311E-12 0.102E-01 -.220E+02   0.951E-16 -.716E-14 0.000E+00   0.000E+00 -.990E-02 0.220E+02   0.186E-13 -.540E-04 -.280E-05


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81856      3.97226      4.19283         0.008815      0.005492     -0.000661
      3.00000      2.55448      4.19134         0.000000     -0.010764      0.000700
      2.18144      3.97226      4.19283        -0.008815      0.005492     -0.000661
      3.00000      3.50031      3.79989         0.000000     -0.000219      0.000623
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000216      0.000620


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49164066 eV

  energy  without entropy=      -19.50323647  energy(sigma->0) =      -19.49550593

 d Force = 0.1668429E-02[ 0.156E-03, 0.318E-02]  d Energy = 0.1659485E-02 0.894E-05
 d Force =-0.1733447E+00[-0.152E+00,-0.195E+00]  d Ewald  =-0.1733841E+00 0.394E-04


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


    POTLOK:  cpu time    0.1094: real time    0.1032


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : T
 NEB: only next energy greater

 NEB: Tangent
 ----------------------------------------------
      0.12979      0.07456     -0.47929
      0.00000     -0.14880     -0.47558
     -0.12979      0.07456     -0.47929
      0.00000     -0.00032      0.49742

 NEB: forces: par spring, perp REAL, dneb     0.004640    0.017467    0.000000
 NEB: distance to prev, next image, angle between     0.401405    0.402333  118.031494
 NEB: projections on to tangent (spring, REAL)     0.004640    0.005320

 stress matrix after NEB project (eV)
     -0.61612      0.00000      0.00000
      0.00000     -0.69497     -0.00637
      0.00000     -0.00637     -0.81140
  FORCES: max atom, RMS     0.010712    0.009037
  FORCE total and by dimension    0.018073    0.010663
  Stress total and by dimension    1.233306    0.811403
 OPT: skip step - force has converged


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    2.5156: real time    2.5419
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    49277. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1166. kBytes
   fftplans  :       6115. kBytes
   grid      :      11594. kBytes
   one-center:         12. kBytes
   wavefun   :        390. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       58.719
                            User time (sec):       53.703
                          System time (sec):        5.016
                         Elapsed time (sec):       59.237
  
                   Maximum memory used (kb):       54516.
                   Average memory used (kb):           0.
  
                          Minor page faults:       958744
                          Major page faults:            0
                 Voluntary context switches:            0
