 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  0.475-   4 0.97
   2  0.500  0.365  0.475-   4 0.97
   3  0.364  0.567  0.475-   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  0.47541775
   0.50000000  0.36498500  0.47543350
   0.36357200  0.56745700  0.47541775
   0.50000000  0.50000000  0.50000000

 position of ions in cartesian coordinates  (Angst):
   3.81856800  3.97219900  3.80334200
   3.00000000  2.55489500  3.80346800
   2.18143200  3.97219900  3.80334200
   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    0.0156: real time    0.0021
 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    0.1406: real time    0.1433
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0437
       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    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2096

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2676678E+02  (-0.2738388E+02)
 number of electron       8.0000064 magnetization 
 augmentation part        0.3511333 magnetization 

 Broyden mixing:
  rms(total) = 0.51768E+01    rms(broyden)= 0.51760E+01
  rms(prec ) = 0.53623E+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   =      -303.91446954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.60170128
  PAW double counting   =      4584.88386173    -4586.16249580
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -121.51715579
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.76678261 eV

  energy without entropy =      -26.77837842  energy(sigma->0) =      -26.77064788


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




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


    POTLOK:  cpu time    0.1250: real time    0.1141
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0435
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0137
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1800

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5498581E+01  (-0.8551488E+00)
 number of electron       8.0000066 magnetization 
 augmentation part        0.3693607 magnetization 

 Broyden mixing:
  rms(total) = 0.30198E+01    rms(broyden)= 0.30197E+01
  rms(prec ) = 0.31168E+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   =      -309.41333565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91473182
  PAW double counting   =      2448.02401837    -2449.47328668
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -110.66210478
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.26820140 eV

  energy without entropy =      -21.27979721  energy(sigma->0) =      -21.27206667


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




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


    POTLOK:  cpu time    0.1250: real time    0.1325
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0390
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0130
    MIXING:  cpu time    0.0000: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1931

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1830094E+01  (-0.1523150E+01)
 number of electron       8.0000060 magnetization 
 augmentation part        0.3169979 magnetization 

 Broyden mixing:
  rms(total) = 0.34108E+00    rms(broyden)= 0.34097E+00
  rms(prec ) = 0.48569E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4763
  2.3880  0.5646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -325.68164509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.86652141
  PAW double counting   =       691.85993884     -693.62412141
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -93.20057693
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43810766 eV

  energy without entropy =      -19.44970347  energy(sigma->0) =      -19.44197293


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




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


    POTLOK:  cpu time    0.1250: real time    0.1209
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0419
       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    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1878

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1212712E+00  (-0.7703020E-01)
 number of electron       8.0000061 magnetization 
 augmentation part        0.3234479 magnetization 

 Broyden mixing:
  rms(total) = 0.25655E+00    rms(broyden)= 0.25651E+00
  rms(prec ) = 0.35359E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3908
  2.3574  0.9075  0.9075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -322.59022359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.68548879
  PAW double counting   =       680.19303726     -681.92341391
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.02350054
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31683647 eV

  energy without entropy =      -19.32843228  energy(sigma->0) =      -19.32070174


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




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


    POTLOK:  cpu time    0.1250: real time    0.1233
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0625: real time    0.0571
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0148
    MIXING:  cpu time    0.0156: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2064

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1036699E+00  (-0.2878146E-01)
 number of electron       8.0000062 magnetization 
 augmentation part        0.3350809 magnetization 

 Broyden mixing:
  rms(total) = 0.12512E+00    rms(broyden)= 0.12510E+00
  rms(prec ) = 0.17064E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6285
  2.7658  1.9441  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   =      -319.86090644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.52266721
  PAW double counting   =       686.22746750     -687.92338615
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.52078422
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.21316658 eV

  energy without entropy =      -19.22476239  energy(sigma->0) =      -19.21703185


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




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


    POTLOK:  cpu time    0.0938: real time    0.1078
    SETDIJ:  cpu time    0.0000: real time    0.0030
     EDDAV:  cpu time    0.0469: real time    0.0429
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0126
    MIXING:  cpu time    0.0156: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1729

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8659118E-03  (-0.2635068E-01)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3449319 magnetization 

 Broyden mixing:
  rms(total) = 0.83382E-01    rms(broyden)= 0.83346E-01
  rms(prec ) = 0.11104E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5121
  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   =      -317.56767163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.37778866
  PAW double counting   =       649.21168369     -650.87651730
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -100.70109142
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.21403249 eV

  energy without entropy =      -19.22562830  energy(sigma->0) =      -19.21789776


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




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


    POTLOK:  cpu time    0.1094: real time    0.1138
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0781: real time    0.0836
       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    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2215

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5222185E-02  (-0.3871579E-02)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3410241 magnetization 

 Broyden mixing:
  rms(total) = 0.25466E-01    rms(broyden)= 0.25461E-01
  rms(prec ) = 0.46357E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6153
  2.7212  2.3657  1.1747  1.1747  1.1278  1.1278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.47250554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.41801849
  PAW double counting   =       651.00247375     -652.67866919
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.81990333
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.20881030 eV

  energy without entropy =      -19.22040612  energy(sigma->0) =      -19.21267558


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




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


    POTLOK:  cpu time    0.1250: real time    0.1219
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0430
       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    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1903

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1471862E-01  (-0.1669089E-02)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3388365 magnetization 

 Broyden mixing:
  rms(total) = 0.31417E-01    rms(broyden)= 0.31412E-01
  rms(prec ) = 0.34949E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8238
  4.2221  2.5579  1.7885  1.1507  1.1507  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   =      -318.89284250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.41893903
  PAW double counting   =       639.98695679     -641.66724435
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.41111342
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22352893 eV

  energy without entropy =      -19.23512474  energy(sigma->0) =      -19.22739420


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




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


    POTLOK:  cpu time    0.1250: real time    0.1276
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0480
       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    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2009

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2548983E-02  (-0.1248280E-03)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3388840 magnetization 

 Broyden mixing:
  rms(total) = 0.20270E-01    rms(broyden)= 0.20269E-01
  rms(prec ) = 0.23065E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9610
  5.2326  2.5214  2.1722  1.5241  1.1298  1.1298  0.9478  1.0301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.88496605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.41580300
  PAW double counting   =       645.14956649     -646.82966396
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.41859291
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22607791 eV

  energy without entropy =      -19.23767372  energy(sigma->0) =      -19.22994318


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




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


    POTLOK:  cpu time    0.1250: real time    0.1277
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0469: real time    0.0406
       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    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1912

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1244509E-02  (-0.2741219E-03)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3401011 magnetization 

 Broyden mixing:
  rms(total) = 0.66336E-02    rms(broyden)= 0.66306E-02
  rms(prec ) = 0.77672E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0380
  5.9615  2.5041  2.4418  1.9168  1.1484  1.1484  1.2045  1.0410  0.9756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.64460992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40358484
  PAW double counting   =       650.74434887     -652.42184963
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.65057210
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22732242 eV

  energy without entropy =      -19.23891823  energy(sigma->0) =      -19.23118769


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




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


    POTLOK:  cpu time    0.1094: real time    0.1224
    SETDIJ:  cpu time    0.0156: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0422
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0122
    MIXING:  cpu time    0.0000: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1870

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3673484E-03  (-0.2149667E-04)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3398070 magnetization 

 Broyden mixing:
  rms(total) = 0.30292E-02    rms(broyden)= 0.30291E-02
  rms(prec ) = 0.32606E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0507
  6.3460  3.0397  2.5769  1.6257  1.6257  1.1447  1.1447  0.9108  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   =      -318.67305268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40503152
  PAW double counting   =       649.78446978     -651.46280353
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.62311038
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22768977 eV

  energy without entropy =      -19.23928558  energy(sigma->0) =      -19.23155504


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




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


    POTLOK:  cpu time    0.1250: real time    0.1212
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0428
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0000: real time    0.0159
    MIXING:  cpu time    0.0156: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1919

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1262059E-03  (-0.5912332E-05)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3397358 magnetization 

 Broyden mixing:
  rms(total) = 0.10473E-02    rms(broyden)= 0.10470E-02
  rms(prec ) = 0.11472E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0589
  6.4975  3.3269  2.4286  2.2314  1.4648  1.4648  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   =      -318.67911454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40520375
  PAW double counting   =       649.12800204     -650.80647173
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.61721102
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.22781597 eV

  energy without entropy =      -19.23941178  energy(sigma->0) =      -19.23168124


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




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


    POTLOK:  cpu time    0.1406: real time    0.1395
    SETDIJ:  cpu time    0.0156: real time    0.0042
     EDDAV:  cpu time    0.0312: real time    0.0446
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0130
    MIXING:  cpu time    0.0156: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2089

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3816311E-04  (-0.1303451E-05)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3397733 magnetization 

 Broyden mixing:
  rms(total) = 0.44385E-03    rms(broyden)= 0.44382E-03
  rms(prec ) = 0.60359E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0867
  6.5274  3.8746  2.5845  2.5845  1.8175  1.1471  1.1471  1.3303  1.0742  1.0742
  0.9397  0.9397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.65986900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40413648
  PAW double counting   =       648.95542217     -650.63365764
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.63566167
  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    0.1250: real time    0.1301
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0312: real time    0.0435
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0154
    MIXING:  cpu time    0.0000: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2008

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9917905E-05  (-0.6548490E-06)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3397229 magnetization 

 Broyden mixing:
  rms(total) = 0.60061E-03    rms(broyden)= 0.60054E-03
  rms(prec ) = 0.64637E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0567
  6.5644  3.9697  2.5060  2.5060  2.1658  1.6746  1.1488  1.1488  1.0885  1.0329
  1.0329  0.9238  0.9750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.66859962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40462968
  PAW double counting   =       648.75084803     -650.42920397
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.62731369
  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    0.1406: real time    0.1377
    SETDIJ:  cpu time    0.0000: real time    0.0030
     EDDAV:  cpu time    0.0469: real time    0.0383
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0117
    MIXING:  cpu time    0.0000: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1968

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2489246E-05  (-0.8173410E-07)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3397422 magnetization 

 Broyden mixing:
  rms(total) = 0.14727E-03    rms(broyden)= 0.14726E-03
  rms(prec ) = 0.16108E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0723
  6.5975  4.1025  3.1617  2.5063  2.0622  1.7764  1.5179  1.1495  1.1495  1.0193
  1.0193  1.0392  0.9553  0.9553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.66552761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40452768
  PAW double counting   =       648.99368150     -650.67200163
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.63032199
  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    0.1094: real time    0.1026
    SETDIJ:  cpu time    0.0000: real time    0.0022
     EDDAV:  cpu time    0.0312: real time    0.0352
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0092
    MIXING:  cpu time    0.0000: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1542

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1320321E-05  (-0.9657544E-08)
 number of electron       8.0000063 magnetization 
 augmentation part        0.3397438 magnetization 

 Broyden mixing:
  rms(total) = 0.68791E-04    rms(broyden)= 0.68786E-04
  rms(prec ) = 0.78704E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0941
  6.5812  4.4804  3.0140  2.6541  2.6541  1.9817  1.6380  1.1491  1.1491  1.1017
  1.1017  1.0021  1.0021  0.9513  0.9513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.73219124
  -Hartree energ DENC   =      -318.66389462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40445618
  PAW double counting   =       648.96147174     -650.63979084
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.63188583
  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    0.1250: real time    0.1183
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0312: real time    0.0289
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1499

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8074004E-06  (-0.4312234E-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   =      -318.66348777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40445079
  PAW double counting   =       648.94339101     -650.62172175
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.63227647
  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       1.4970      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    0.0111
    FORLOC:  cpu time    0.0156: real time    0.0097
    FORNL :  cpu time    0.0000: real time    0.0066
    STRESS:  cpu time    0.0469: real time    0.0567
    FORCOR:  cpu time    0.1250: real time    0.1150
    FORHAR:  cpu time    0.0312: real time    0.0383
    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      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    -0.48992     0.00000     0.00823     0.00000
  in kB      11.68091    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 0.135E+02   0.715E+02 0.419E+02 -.157E+02   -.729E+01 -.420E+01 0.155E+01   0.246E-04 0.259E-04 -.436E-04
   0.162E-13 0.730E+02 0.135E+02   -.448E-15 -.836E+02 -.157E+02   0.000E+00 0.841E+01 0.154E+01   0.191E-14 -.469E-04 -.493E-04
   0.622E+02 -.365E+02 0.135E+02   -.715E+02 0.419E+02 -.157E+02   0.729E+01 -.420E+01 0.155E+01   -.246E-04 0.259E-04 -.436E-04
   0.954E-13 0.762E-01 -.284E+02   0.951E-16 -.877E-01 0.471E+02   0.000E+00 0.223E-01 -.167E+02   0.140E-13 0.853E-04 -.391E-03
 -----------------------------------------------------------------------------------------------
   0.301E-12 -.274E-01 0.120E+02   0.951E-16 -.555E-16 0.000E+00   0.000E+00 0.276E-01 -.120E+02   0.159E-13 0.902E-04 -.527E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81857      3.97220      3.80334         1.968229      1.135445     -0.662063
      3.00000      2.55489      3.80347         0.000000     -2.281681     -0.662705
      2.18143      3.97220      3.80334        -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    0.1243


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev 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     -0.48992
  FORCES: max atom, RMS     2.281681    2.206808
  FORCE total and by dimension    4.413616    2.281681
  Stress total and by dimension    3.465622    2.449658
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, initial finite difference
 OPT: LBFGS: positions in Cartesian coordinates
      3.81971061      3.97285816      3.80334221
      3.00000000      2.55357042      3.80346759
      2.18028939      3.97285816      3.80334221
      3.00000000      3.50000626      4.00115341
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.4531: real time    0.4970
    FEWALD:  cpu time    0.0000: real time    0.0003
    ORTHCH:  cpu time    0.0000: real time    0.0031
     LOOP+:  cpu time    4.0469: real time    4.1166


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


    POTLOK:  cpu time    0.1406: real time    0.1468
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0625: real time    0.0550
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0168
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2272

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1115530E-01  (-0.1006749E-02)
 number of electron       8.0000062 magnetization 
 augmentation part        0.3386823 magnetization 

 Broyden mixing:
  rms(total) = 0.43458E-02    rms(broyden)= 0.43325E-02
  rms(prec ) = 0.61134E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.34906065
  -Hartree energ DENC   =      -318.47854268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.39468471
  PAW double counting   =       648.93177399     -650.61010484
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.43547927
  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    0.1406: real time    0.1305
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0460
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0139
    MIXING:  cpu time    0.0000: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2002

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4259346E-04  (-0.2386428E-04)
 number of electron       8.0000062 magnetization 
 augmentation part        0.3388997 magnetization 

 Broyden mixing:
  rms(total) = 0.20095E-02    rms(broyden)= 0.20082E-02
  rms(prec ) = 0.24637E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2289
  1.2289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.34906065
  -Hartree energ DENC   =      -318.38751592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.38950507
  PAW double counting   =       648.22586449     -649.90277811
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.52270103
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23898057 eV

  energy without entropy =      -19.25057638  energy(sigma->0) =      -19.24284584


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




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


    POTLOK:  cpu time    0.1250: real time    0.1517
    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    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0183
    MIXING:  cpu time    0.0156: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2432

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3450482E-05  (-0.2825170E-05)
 number of electron       8.0000062 magnetization 
 augmentation part        0.3390044 magnetization 

 Broyden mixing:
  rms(total) = 0.12180E-02    rms(broyden)= 0.12176E-02
  rms(prec ) = 0.13354E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4214
  1.4214  1.4214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        68.34906065
  -Hartree energ DENC   =      -318.36064793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.38795320
  PAW double counting   =       647.61014764     -649.28636613
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.54870883
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23897712 eV

  energy without entropy =      -19.25057293  energy(sigma->0) =      -19.24284239


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




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


    POTLOK:  cpu time    0.1406: real time    0.1842
    SETDIJ:  cpu time    0.0156: real time    0.0027
     EDDAV:  cpu time    0.0469: real time    0.0476
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2346

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3062104E-06  (-0.4618758E-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  =        68.34906065
  -Hartree energ DENC   =      -318.36980430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.38840390
  PAW double counting   =       647.19595863     -648.87204330
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.54013728
  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    0.0148
    FORLOC:  cpu time    0.0000: real time    0.0113
    FORNL :  cpu time    0.0156: real time    0.0088
    STRESS:  cpu time    0.0625: real time    0.0815
    FORCOR:  cpu time    0.1719: real time    0.1835
    FORHAR:  cpu time    0.0312: real time    0.0382
    MIXING:  cpu time    0.0156: real time    0.0044
    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 0.135E+02   0.712E+02 0.417E+02 -.157E+02   -.725E+01 -.418E+01 0.154E+01   -.137E-02 -.785E-03 -.286E-03
   0.161E-13 0.728E+02 0.135E+02   -.410E-15 -.834E+02 -.157E+02   0.000E+00 0.837E+01 0.154E+01   0.314E-14 0.161E-02 -.288E-03
   0.621E+02 -.365E+02 0.135E+02   -.712E+02 0.417E+02 -.157E+02   0.725E+01 -.418E+01 0.154E+01   0.137E-02 -.785E-03 -.286E-03
   0.971E-13 0.775E-01 -.284E+02   -.567E-13 -.899E-01 0.471E+02   0.000E+00 0.222E-01 -.168E+02   0.236E-13 0.604E-04 -.698E-02
 -----------------------------------------------------------------------------------------------
   0.971E-13 -.272E-01 0.121E+02   0.951E-16 -.555E-16 0.000E+00   0.000E+00 0.271E-01 -.121E+02   0.272E-13 0.969E-04 -.784E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81971      3.97286      3.80334         1.892476      1.091861     -0.648786
      3.00000      2.55357      3.80347         0.000000     -2.193637     -0.649299
      2.18029      3.97286      3.80334        -1.892476      1.091861     -0.648786
      3.00000      3.50001      4.00115         0.000000      0.009915      1.946872
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000073     -0.001616


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



  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 = 0.3831309E+00[ 0.383E+00, 0.384E+00]  d Ewald  = 0.3831306E+00 0.267E-06


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


    POTLOK:  cpu time    0.1250: real time    0.1264


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev 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    4.261904    0.000000
 NEB: distance to prev, next image, angle between     0.340553    0.340559  179.567792
 NEB: projections on to tangent (spring, REAL)     0.000029    1.117730

 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    4.261904    2.195827
  Stress total and by dimension    3.296029    2.327803
 
 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      3.80331565
      3.00000000      2.53617001      3.80343370
      2.16527775      3.98151908      3.80331565
      3.00000000      3.50008484      4.01655103
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0469: real time    0.0549
    FEWALD:  cpu time    0.0000: real time    0.0003
    ORTHCH:  cpu time    0.0156: real time    0.0031
     LOOP+:  cpu time    1.3594: real time    1.4414


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


    POTLOK:  cpu time    0.1406: real time    0.1477
    SETDIJ:  cpu time    0.0156: real time    0.0037
     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    0.0171
    MIXING:  cpu time    0.0000: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2223

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1191512E+00  (-0.1770169E+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  =        63.39934879
  -Hartree energ DENC   =      -315.92800808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.25985176
  PAW double counting   =       646.82041385     -648.49620376
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.02311517
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.35812834 eV

  energy without entropy =      -19.36972415  energy(sigma->0) =      -19.36199361


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




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


    POTLOK:  cpu time    0.1406: real time    0.1356
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0625: real time    0.0639
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0312: real time    0.0231
    MIXING:  cpu time    0.0000: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2362

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7845848E-02  (-0.4277699E-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  =        63.39934879
  -Hartree energ DENC   =      -314.69985862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.19032599
  PAW double counting   =       638.44454687     -640.10169122
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.19253857
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.35028249 eV

  energy without entropy =      -19.36187830  energy(sigma->0) =      -19.35414776


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




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


    POTLOK:  cpu time    0.1719: real time    0.1750
    SETDIJ:  cpu time    0.0156: real time    0.0046
     EDDAV:  cpu time    0.0469: real time    0.0515
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0176
    MIXING:  cpu time    0.0156: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.2656: real time    0.2557

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5329050E-03  (-0.1895633E-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  =        63.39934879
  -Hartree energ DENC   =      -314.48728235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17754754
  PAW double counting   =       630.62306581     -632.27320295
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.39881070
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34974958 eV

  energy without entropy =      -19.36134540  energy(sigma->0) =      -19.35361486


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




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


    POTLOK:  cpu time    0.1250: real time    0.1581
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0625: real time    0.0684
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0312: real time    0.0184
    MIXING:  cpu time    0.0000: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2576

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2067419E-04  (-0.5406766E-04)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3290245 magnetization 

 Broyden mixing:
  rms(total) = 0.33640E-02    rms(broyden)= 0.33638E-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  =        63.39934879
  -Hartree energ DENC   =      -314.49245812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17668401
  PAW double counting   =       622.05395482     -623.69941946
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.39742323
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34972891 eV

  energy without entropy =      -19.36132472  energy(sigma->0) =      -19.35359418


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




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


    POTLOK:  cpu time    0.1250: real time    0.1351
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0781: real time    0.0858
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0152
    MIXING:  cpu time    0.0156: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2479

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1938784E-04  (-0.8865451E-05)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3292304 magnetization 

 Broyden mixing:
  rms(total) = 0.11220E-02    rms(broyden)= 0.11204E-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  =        63.39934879
  -Hartree energ DENC   =      -314.44930503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17423358
  PAW double counting   =       619.92541316     -621.56932455
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.43969853
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34974830 eV

  energy without entropy =      -19.36134411  energy(sigma->0) =      -19.35361357


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




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


    POTLOK:  cpu time    0.1250: real time    0.1307
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0463
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0312: real time    0.0189
    MIXING:  cpu time    0.0000: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2060

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1096664E-04  (-0.5575844E-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  =        63.39934879
  -Hartree energ DENC   =      -314.45236546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17450577
  PAW double counting   =       620.04733535     -621.69143860
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.43672940
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34975927 eV

  energy without entropy =      -19.36135508  energy(sigma->0) =      -19.35362454


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




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


    POTLOK:  cpu time    0.1250: real time    0.1271
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0467
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0135
    MIXING:  cpu time    0.0156: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1989

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1551702E-04  (-0.3561375E-06)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3291981 magnetization 

 Broyden mixing:
  rms(total) = 0.21809E-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  =        63.39934879
  -Hartree energ DENC   =      -314.45737211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17484752
  PAW double counting   =       619.83245149     -621.47657255
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.43206221
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34977478 eV

  energy without entropy =      -19.36137059  energy(sigma->0) =      -19.35364005


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




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


    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    0.0586
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0134
    MIXING:  cpu time    0.0156: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2003

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1427444E-04  (-0.1692324E-06)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3291974 magnetization 

 Broyden mixing:
  rms(total) = 0.12910E-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  =        63.39934879
  -Hartree energ DENC   =      -314.45540893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17482331
  PAW double counting   =       619.92776230     -621.57195089
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.43394791
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34978906 eV

  energy without entropy =      -19.36138487  energy(sigma->0) =      -19.35365433


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




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


    POTLOK:  cpu time    0.1250: real time    0.1230
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0480
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0125
    MIXING:  cpu time    0.0000: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1949

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8602752E-05  (-0.1433269E-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  =        63.39934879
  -Hartree energ DENC   =      -314.45194287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17469265
  PAW double counting   =       619.97830695     -621.62250509
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.43728236
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34979766 eV

  energy without entropy =      -19.36139347  energy(sigma->0) =      -19.35366293


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




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


    POTLOK:  cpu time    0.1250: real time    0.1350
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0468
       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    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2045

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2394487E-05  (-0.3603381E-07)
 number of electron       8.0000046 magnetization 
 augmentation part        0.3292050 magnetization 

 Broyden mixing:
  rms(total) = 0.31298E-04    rms(broyden)= 0.31295E-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  =        63.39934879
  -Hartree energ DENC   =      -314.45074618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17463205
  PAW double counting   =       619.93680214     -621.58095936
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.43846177
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34980005 eV

  energy without entropy =      -19.36139586  energy(sigma->0) =      -19.35366532


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




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


    POTLOK:  cpu time    0.1406: real time    0.1356
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0625: real time    0.0638
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2032

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2600618E-06  (-0.2818984E-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  =        63.39934879
  -Hartree energ DENC   =      -314.45086850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.17464638
  PAW double counting   =       619.93520306     -621.57936612
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.43834819
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.34980031 eV

  energy without entropy =      -19.36139612  energy(sigma->0) =      -19.35366558


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




 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    0.0141
    FORLOC:  cpu time    0.0156: real time    0.0076
    FORNL :  cpu time    0.0000: real time    0.0108
    STRESS:  cpu time    0.0469: real time    0.0607
    FORCOR:  cpu time    0.1250: real time    0.1259
    FORHAR:  cpu time    0.0469: real time    0.0417
    MIXING:  cpu time    0.0156: 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      85.77156    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     0.04146     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       4.10103     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 0.139E+02   0.681E+02 0.399E+02 -.159E+02   -.679E+01 -.391E+01 0.152E+01   -.206E-04 -.141E-04 -.149E-04
   0.158E-13 0.708E+02 0.139E+02   -.493E-15 -.798E+02 -.159E+02   0.000E+00 0.783E+01 0.152E+01   0.182E-14 0.206E-04 -.153E-04
   0.604E+02 -.355E+02 0.139E+02   -.681E+02 0.399E+02 -.159E+02   0.679E+01 -.391E+01 0.152E+01   0.206E-04 -.141E-04 -.149E-04
   0.966E-13 0.941E-01 -.285E+02   0.720E-14 -.116E+00 0.477E+02   0.000E+00 0.228E-01 -.178E+02   0.188E-13 -.228E-04 -.236E-04
 -----------------------------------------------------------------------------------------------
   0.225E-12 -.243E-01 0.133E+02   -.701E-14 -.555E-16 0.000E+00   0.000E+00 0.240E-01 -.133E+02   0.202E-13 -.304E-04 -.687E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.83472      3.98152      3.80332         0.948044      0.547751     -0.475563
      3.00000      2.53617      3.80343         0.000000     -1.096635     -0.474699
      2.16528      3.98152      3.80332        -0.948044      0.547751     -0.475563
      3.00000      3.50008      4.01655         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  =       -19.34980031 eV

  energy  without entropy=      -19.36139612  energy(sigma->0) =      -19.35366558

 d Force = 0.1114826E+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  = 0.4949712E+01 0.587E-03


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


    POTLOK:  cpu time    0.1094: real time    0.1118


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev 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     0.341390    0.342432  173.834202
 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:
      0.92734141      0.53428159      0.01437675
     -0.00000000     -1.07733780      0.01286280
     -0.92734141      0.53428159      0.01437675
     -0.00000000      0.00877462      0.55578768
 OPT: LBFGS, DeltaR:
      0.01501165      0.00866092     -0.00002656
      0.00000000     -0.01740041     -0.00003388
     -0.01501165      0.00866092     -0.00002656
      0.00000000      0.00007857      0.01539762
 OPT: LBFGS, itr, rho:            1   3.9019664842445811     
 OPT: LBFGS, bound:            1
 OPT: LBFGS: positions in Cartesian coordinates
      3.85129803      3.99109580      3.80299871
      3.00000000      2.51700021      3.80312773
      2.14870197      3.99109580      3.80299871
      3.00000000      3.50010119      4.04065282
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0292
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0033
     LOOP+:  cpu time    2.7656: real time    2.8454


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


    POTLOK:  cpu time    0.1406: real time    0.1401
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0501
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0149
    MIXING:  cpu time    0.0156: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2131

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6922484E-01  (-0.3574046E+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  =        57.77854255
  -Hartree energ DENC   =      -311.63513504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.02831978
  PAW double counting   =       619.93778409     -621.58195096
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -95.55616959
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41902489 eV

  energy without entropy =      -19.43062071  energy(sigma->0) =      -19.42289017


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




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


    POTLOK:  cpu time    0.1250: real time    0.1406
    SETDIJ:  cpu time    0.0156: real time    0.0031
     EDDAV:  cpu time    0.0625: real time    0.0632
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0124
    MIXING:  cpu time    0.0000: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2259

 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  =        57.77854255
  -Hartree energ DENC   =      -310.18667841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94649688
  PAW double counting   =       611.15356357     -612.77646762
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.93345394
  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    0.1344
    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    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0105
    MIXING:  cpu time    0.0000: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1872

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8399739E-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  =        57.77854255
  -Hartree energ DENC   =      -310.00389177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93510586
  PAW double counting   =       602.58713983     -604.20272556
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11132791
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40757272 eV

  energy without entropy =      -19.41916853  energy(sigma->0) =      -19.41143799


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




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


    POTLOK:  cpu time    0.1094: real time    0.1343
    SETDIJ:  cpu time    0.0156: real time    0.0028
     EDDAV:  cpu time    0.0312: real time    0.0397
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0141
    MIXING:  cpu time    0.0156: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1982

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3329674E-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  =        57.77854255
  -Hartree energ DENC   =      -309.96511699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93138738
  PAW double counting   =       591.87517319     -593.48420472
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15290510
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40753942 eV

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


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




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


    POTLOK:  cpu time    0.1250: real time    0.1314
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0781: real time    0.0774
       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    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2347

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3917048E-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  =        57.77854255
  -Hartree energ DENC   =      -309.93793546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92978549
  PAW double counting   =       589.78479928     -591.39242889
  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    0.1250: real time    0.1366
    SETDIJ:  cpu time    0.0156: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0545
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0199
    MIXING:  cpu time    0.0156: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2239

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1685462E-04  (-0.9140821E-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  =        57.77854255
  -Hartree energ DENC   =      -309.93627998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92974765
  PAW double counting   =       589.71958469     -591.32730516
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18146948
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40759545 eV

  energy without entropy =      -19.41919126  energy(sigma->0) =      -19.41146072


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




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


    POTLOK:  cpu time    0.1562: real time    0.1815
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0469: real time    0.0501
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0132
    MIXING:  cpu time    0.0000: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2540

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2415160E-04  (-0.5597879E-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  =        57.77854255
  -Hartree energ DENC   =      -309.93979969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92997783
  PAW double counting   =       589.48394474     -591.09169419
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17817512
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40761960 eV

  energy without entropy =      -19.41921541  energy(sigma->0) =      -19.41148487


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




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


    POTLOK:  cpu time    0.1250: real time    0.1340
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0469: real time    0.0428
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0138
    MIXING:  cpu time    0.0000: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2022

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2935382E-04  (-0.6340548E-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  =        57.77854255
  -Hartree energ DENC   =      -309.93285986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92971168
  PAW double counting   =       589.60653904     -591.21439102
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18477562
  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    0.1306
    SETDIJ:  cpu time    0.0000: real time    0.0025
     EDDAV:  cpu time    0.0781: real time    0.0640
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0000: real time    0.0137
    MIXING:  cpu time    0.0156: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2171

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1039343E-04  (-0.1849725E-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  =        57.77854255
  -Hartree energ DENC   =      -309.93244873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92973389
  PAW double counting   =       589.68326139     -591.29115688
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18517584
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40765935 eV

  energy without entropy =      -19.41925516  energy(sigma->0) =      -19.41152462


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




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


    POTLOK:  cpu time    0.1250: real time    0.1331
    SETDIJ:  cpu time    0.0156: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0471
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0156: real time    0.0161
    MIXING:  cpu time    0.0000: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2101

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3153010E-05  (-0.4937542E-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  =        57.77854255
  -Hartree energ DENC   =      -309.93097888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92965422
  PAW double counting   =       589.59410162     -591.20191741
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18664886
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40766250 eV

  energy without entropy =      -19.41925831  energy(sigma->0) =      -19.41152777


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




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


    POTLOK:  cpu time    0.1562: real time    0.1416
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0450
       DOS:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1911

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6987547E-06  (-0.1033065E-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  =        57.77854255
  -Hartree energ DENC   =      -309.93069552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92964462
  PAW double counting   =       589.59648501     -591.20429524
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18692890
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.40766320 eV

  energy without entropy =      -19.41925901  energy(sigma->0) =      -19.41152847


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




 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    0.0000: real time    0.0104
    FORLOC:  cpu time    0.0156: real time    0.0089
    FORNL :  cpu time    0.0156: real time    0.0087
    STRESS:  cpu time    0.0469: real time    0.0623
    FORCOR:  cpu time    0.1250: real time    0.1274
    FORHAR:  cpu time    0.0469: real time    0.0417
    MIXING:  cpu time    0.0000: real time    0.0071
    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 0.147E+02   0.646E+02 0.379E+02 -.165E+02   -.626E+01 -.361E+01 0.152E+01   0.279E-04 0.982E-05 -.255E-04
   0.144E-13 0.685E+02 0.147E+02   0.411E-15 -.757E+02 -.165E+02   0.000E+00 0.722E+01 0.152E+01   0.979E-15 -.385E-04 -.243E-04
   0.583E+02 -.343E+02 0.147E+02   -.646E+02 0.379E+02 -.165E+02   0.626E+01 -.361E+01 0.152E+01   -.279E-04 0.982E-05 -.255E-04
   0.966E-13 0.105E+00 -.292E+02   -.141E-13 -.129E+00 0.495E+02   0.000E+00 0.254E-01 -.195E+02   0.107E-13 -.576E-04 0.334E-03
 -----------------------------------------------------------------------------------------------
   0.402E-12 -.261E-01 0.149E+02   0.951E-16 -.555E-16 -.711E-14   0.000E+00 0.260E-01 -.149E+02   0.117E-13 -.764E-04 0.259E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.85130      3.99110      3.80300        -0.013228     -0.007041     -0.278106
      3.00000      2.51700      3.80313         0.000000      0.012551     -0.278013
      2.14870      3.99110      3.80300         0.013228     -0.007041     -0.278106
      3.00000      3.50010      4.04065         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  =       -19.40766320 eV

  energy  without entropy=      -19.41925901  energy(sigma->0) =      -19.41152847

 d Force = 0.5865402E-01[ 0.196E-01, 0.978E-01]  d Energy = 0.5786289E-01 0.791E-03
 d Force = 0.5620945E+01[ 0.552E+01, 0.572E+01]  d Ewald  = 0.5620806E+01 0.139E-03


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


    POTLOK:  cpu time    0.1250: real time    0.1271


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev 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     0.345088    0.348591  165.473896
 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:
      0.95387860      0.55056749     -0.05885703
     -0.00000000     -1.10070448     -0.05815120
     -0.95387860      0.55056749     -0.05885703
     -0.00000000     -0.00043051      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      3.80346797
      3.00000000      2.51465164      3.80359639
      2.14669890      3.99225890      3.80346797
      3.00000000      3.50012357      4.05248853
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0781: real time    0.0768
    FEWALD:  cpu time    0.0000: real time    0.0001
    ORTHCH:  cpu time    0.0000: real time    0.0022
     LOOP+:  cpu time    2.7344: real time    2.8378


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


    POTLOK:  cpu time    0.1719: real time    0.1572
    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    0.0000: real time    0.0112
    MIXING:  cpu time    0.0156: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2222

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8547265E-02  (-0.6687621E-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  =        56.68565217
  -Hartree energ DENC   =      -309.42012424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.90433254
  PAW double counting   =       589.60525420     -591.21308012
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.58782860
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41620977 eV

  energy without entropy =      -19.42780558  energy(sigma->0) =      -19.42007504


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




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


    POTLOK:  cpu time    0.1406: real time    0.1451
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0625: real time    0.0534
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0158
    MIXING:  cpu time    0.0000: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2244

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4850368E-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  =        56.68565217
  -Hartree energ DENC   =      -309.11451251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88690448
  PAW double counting   =       587.93923000     -589.54226996
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.88031318
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41572473 eV

  energy without entropy =      -19.42732054  energy(sigma->0) =      -19.41959000


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




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


    POTLOK:  cpu time    0.1406: real time    0.1442
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0625: real time    0.0484
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0129
    MIXING:  cpu time    0.0156: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2167

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6633404E-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  =        56.68565217
  -Hartree energ DENC   =      -309.04503326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88274167
  PAW double counting   =       586.21239855     -587.81319653
  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 =      -19.42725421  energy(sigma->0) =      -19.41952367


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




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


    POTLOK:  cpu time    0.1562: real time    0.1513
    SETDIJ:  cpu time    0.0000: real time    0.0025
     EDDAV:  cpu time    0.0312: real time    0.0451
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0312: real time    0.0134
    MIXING:  cpu time    0.0000: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2197

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3659697E-05  (-0.1078943E-04)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3146646 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  =        56.68565217
  -Hartree energ DENC   =      -309.06197793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88330653
  PAW double counting   =       584.57185955     -586.17171960
  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 =      -19.42725787  energy(sigma->0) =      -19.41952732


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




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


    POTLOK:  cpu time    0.1406: real time    0.1477
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0938: real time    0.0766
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0160
    MIXING:  cpu time    0.0000: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    0.2500: real time    0.2511

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2531742E-05  (-0.2938053E-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  =        56.68565217
  -Hartree energ DENC   =      -309.03596918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88172045
  PAW double counting   =       583.46145473     -585.06039206
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.95771497
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41566459 eV

  energy without entropy =      -19.42726040  energy(sigma->0) =      -19.41952986


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




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


    POTLOK:  cpu time    0.1406: real time    0.1403
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0505
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0149
    MIXING:  cpu time    0.0156: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2170

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3726861E-05  (-0.2036069E-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  =        56.68565217
  -Hartree energ DENC   =      -309.03656709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88175786
  PAW double counting   =       583.44467764     -585.04366534
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.95710784
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41566831 eV

  energy without entropy =      -19.42726412  energy(sigma->0) =      -19.41953358


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




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


    POTLOK:  cpu time    0.1406: real time    0.1400
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0469: real time    0.0514
       DOS:  cpu time    0.0156: real time    0.0004
    CHARGE:  cpu time    0.0000: real time    0.0145
    MIXING:  cpu time    0.0156: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2172

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5827098E-05  (-0.1255368E-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  =        56.68565217
  -Hartree energ DENC   =      -309.03742140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88179690
  PAW double counting   =       583.34175568     -584.94074347
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.95629830
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41567414 eV

  energy without entropy =      -19.42726995  energy(sigma->0) =      -19.41953941


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




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


    POTLOK:  cpu time    0.1250: real time    0.1289
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0781: real time    0.0675
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0135
    MIXING:  cpu time    0.0156: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2211

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6655424E-05  (-0.1128289E-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  =        56.68565217
  -Hartree energ DENC   =      -309.03824002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88187005
  PAW double counting   =       583.41584465     -585.01490243
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.95548949
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41568080 eV

  energy without entropy =      -19.42727661  energy(sigma->0) =      -19.41954607


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




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


    POTLOK:  cpu time    0.1250: real time    0.1294
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0469: real time    0.0405
       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    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1935

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3217718E-05  (-0.8227855E-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  =        56.68565217
  -Hartree energ DENC   =      -309.03524107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88172218
  PAW double counting   =       583.44207549     -585.04111416
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.95836290
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41568401 eV

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


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




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


    POTLOK:  cpu time    0.1406: real time    0.1361
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0625: real time    0.0559
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1962

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7883169E-06  (-0.1215634E-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  =        56.68565217
  -Hartree energ DENC   =      -309.03532119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88172464
  PAW double counting   =       583.43017722     -585.02920509
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.95829683
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41568480 eV

  energy without entropy =      -19.42728061  energy(sigma->0) =      -19.41955007


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




 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    0.0112
    FORLOC:  cpu time    0.0000: real time    0.0103
    FORNL :  cpu time    0.0156: real time    0.0111
    STRESS:  cpu time    0.0469: real time    0.0642
    FORCOR:  cpu time    0.1250: real time    0.1217
    FORHAR:  cpu time    0.0469: real time    0.0365
    MIXING:  cpu time    0.0000: real time    0.0042
    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   -81.45572    -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 0.152E+02   0.638E+02 0.375E+02 -.170E+02   -.615E+01 -.355E+01 0.156E+01   0.329E-04 0.244E-04 -.646E-04
   0.155E-13 0.679E+02 0.152E+02   -.431E-15 -.748E+02 -.170E+02   0.000E+00 0.709E+01 0.156E+01   0.155E-14 -.445E-04 -.690E-04
   0.578E+02 -.340E+02 0.152E+02   -.638E+02 0.375E+02 -.170E+02   0.615E+01 -.355E+01 0.156E+01   -.329E-04 0.244E-04 -.646E-04
   0.983E-13 0.111E+00 -.301E+02   0.143E-13 -.136E+00 0.511E+02   0.000E+00 0.245E-01 -.203E+02   0.109E-13 0.505E-04 -.439E-03
 -----------------------------------------------------------------------------------------------
   0.112E-12 -.243E-01 0.156E+02   0.951E-16 -.716E-14 -.711E-14   0.000E+00 0.242E-01 -.156E+02   0.134E-13 0.547E-04 -.638E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.85330      3.99226      3.80347        -0.177825     -0.101925     -0.236848
      3.00000      2.51465      3.80360         0.000000      0.204726     -0.236328
      2.14670      3.99226      3.80347         0.177825     -0.101925     -0.236848
      3.00000      3.50012      4.05249         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  =       -19.41568480 eV

  energy  without entropy=      -19.42728061  energy(sigma->0) =      -19.41955007

 d Force = 0.8011903E-02[ 0.664E-02, 0.938E-02]  d Energy = 0.8021603E-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    0.1211


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev 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     0.346390    0.351732  161.930082
 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:
      0.16263525      0.09378319     -0.01823250
     -0.00000000     -0.18993469     -0.01867569
     -0.16263525      0.09378319     -0.01823250
     -0.00000000      0.00236832      0.13743241
 OPT: LBFGS, DeltaR:
      0.00200307      0.00116310      0.00046926
      0.00000000     -0.00234857      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
      3.85212855      3.99160883      3.80593303
      3.00000000      2.51597726      3.80607759
      2.14787145      3.99160883      3.80593303
      3.00000000      3.50009807      4.08560199
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0469: real time    0.0359
    FEWALD:  cpu time    0.0000: real time    0.0005
    ORTHCH:  cpu time    0.0000: real time    0.0034
     LOOP+:  cpu time    2.5938: real time    2.6057


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


    POTLOK:  cpu time    0.1562: real time    0.1525
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0436
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0139
    MIXING:  cpu time    0.0000: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2200

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2168997E-01  (-0.4938698E+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  =        55.33508969
  -Hartree energ DENC   =      -308.51142938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85908907
  PAW double counting   =       583.42051115     -585.01953496
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.13068383
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43737398 eV

  energy without entropy =      -19.44896979  energy(sigma->0) =      -19.44123925


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




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


    POTLOK:  cpu time    0.1406: real time    0.1342
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0504
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0136
    MIXING:  cpu time    0.0156: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2091

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1459611E-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  =        55.33508969
  -Hartree energ DENC   =      -308.00430099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83042022
  PAW double counting   =       580.06305913     -581.65285483
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.61691188
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43591437 eV

  energy without entropy =      -19.44751018  energy(sigma->0) =      -19.43977964


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




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


    POTLOK:  cpu time    0.1406: real time    0.1441
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0625: real time    0.0573
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0128
    MIXING:  cpu time    0.0000: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2244

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4840573E-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  =        55.33508969
  -Hartree energ DENC   =      -307.94845023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82615865
  PAW double counting   =       577.89514771     -579.48138465
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.67157577
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43543031 eV

  energy without entropy =      -19.44702613  energy(sigma->0) =      -19.43929558


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




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


    POTLOK:  cpu time    0.1562: real time    0.1472
    SETDIJ:  cpu time    0.0000: real time    0.0034
     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    0.0151
    MIXING:  cpu time    0.0156: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2158

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5120804E-04  (-0.7228234E-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  =        55.33508969
  -Hartree energ DENC   =      -307.94169033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82459617
  PAW double counting   =       575.69476976     -577.27850679
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.67932430
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43548152 eV

  energy without entropy =      -19.44707733  energy(sigma->0) =      -19.43934679


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




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


    POTLOK:  cpu time    0.1406: real time    0.1355
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0625: real time    0.0722
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0147
    MIXING:  cpu time    0.0156: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2325

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3711899E-04  (-0.8652521E-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  =        55.33508969
  -Hartree energ DENC   =      -307.91164511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82281025
  PAW double counting   =       575.07267058     -576.65567970
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.70834863
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43551864 eV

  energy without entropy =      -19.44711445  energy(sigma->0) =      -19.43938391


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




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


    POTLOK:  cpu time    0.1250: real time    0.1354
    SETDIJ:  cpu time    0.0156: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0458
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0128
    MIXING:  cpu time    0.0156: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2039

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3494451E-04  (-0.6621285E-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  =        55.33508969
  -Hartree energ DENC   =      -307.90528865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82240229
  PAW double counting   =       574.82411278     -576.40704688
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.71440710
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43555359 eV

  energy without entropy =      -19.44714940  energy(sigma->0) =      -19.43941886


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




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


    POTLOK:  cpu time    0.1406: real time    0.1474
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0625: real time    0.0583
       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    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2322

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4318169E-04  (-0.1033781E-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  =        55.33508969
  -Hartree energ DENC   =      -307.91141655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82271751
  PAW double counting   =       574.75284054     -576.33590538
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.70850686
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43559677 eV

  energy without entropy =      -19.44719258  energy(sigma->0) =      -19.43946204


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




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


    POTLOK:  cpu time    0.1562: real time    0.1462
    SETDIJ:  cpu time    0.0000: real time    0.0028
     EDDAV:  cpu time    0.0625: real time    0.0554
       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    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2250

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4859290E-04  (-0.1203402E-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  =        55.33508969
  -Hartree energ DENC   =      -307.90369964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82232861
  PAW double counting   =       574.80508382     -576.38822957
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.71580255
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43564536 eV

  energy without entropy =      -19.44724117  energy(sigma->0) =      -19.43951063


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




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


    POTLOK:  cpu time    0.1250: real time    0.1179
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0550
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0156: real time    0.0110
    MIXING:  cpu time    0.0156: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1939

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1289681E-04  (-0.2157955E-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  =        55.33508969
  -Hartree energ DENC   =      -307.90132604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82220727
  PAW double counting   =       574.83718742     -576.42032850
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.71807239
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43565826 eV

  energy without entropy =      -19.44725407  energy(sigma->0) =      -19.43952353


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




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


    POTLOK:  cpu time    0.1250: real time    0.1266
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0312: real time    0.0386
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0134
    MIXING:  cpu time    0.0156: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1894

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7401111E-05  (-0.1975602E-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  2.6757  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  =        55.33508969
  -Hartree energ DENC   =      -307.90258636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82226180
  PAW double counting   =       574.83559503     -576.41870161
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.71690849
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43566566 eV

  energy without entropy =      -19.44726147  energy(sigma->0) =      -19.43953093


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




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


    POTLOK:  cpu time    0.0938: real time    0.1007
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0625: real time    0.0666
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1707

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5542838E-06  (-0.8524067E-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  =        55.33508969
  -Hartree energ DENC   =      -307.90242976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82225050
  PAW double counting   =       574.82902404     -576.41212463
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.71706034
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43566621 eV

  energy without entropy =      -19.44726202  energy(sigma->0) =      -19.43953148


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




 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    0.0122
    FORLOC:  cpu time    0.0156: real time    0.0104
    FORNL :  cpu time    0.0156: real time    0.0086
    STRESS:  cpu time    0.0469: real time    0.0512
    FORCOR:  cpu time    0.1250: real time    0.1188
    FORHAR:  cpu time    0.0312: real time    0.0339
    MIXING:  cpu time    0.0000: real time    0.0042
    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   -24.30200    -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 0.169E+02   0.626E+02 0.368E+02 -.188E+02   -.598E+01 -.345E+01 0.172E+01   0.986E-05 0.870E-05 0.132E-04
   0.143E-13 0.669E+02 0.168E+02   -.886E-15 -.734E+02 -.187E+02   0.000E+00 0.690E+01 0.171E+01   0.246E-14 -.196E-04 0.115E-04
   0.570E+02 -.335E+02 0.169E+02   -.626E+02 0.368E+02 -.188E+02   0.598E+01 -.345E+01 0.172E+01   -.986E-05 0.870E-05 0.132E-04
   0.949E-13 0.114E+00 -.334E+02   -.141E-13 -.135E+00 0.562E+02   0.000E+00 0.225E-01 -.224E+02   0.163E-13 -.387E-05 0.381E-03
 -----------------------------------------------------------------------------------------------
   0.949E-13 -.228E-01 0.172E+02   0.951E-16 0.142E-13 0.711E-14   0.000E+00 0.226E-01 -.172E+02   0.199E-13 -.602E-05 0.418E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.85213      3.99161      3.80593        -0.348977     -0.200662     -0.166790
      3.00000      2.51598      3.80608         0.000000      0.400622     -0.167111
      2.14787      3.99161      3.80593         0.348977     -0.200662     -0.166790
      3.00000      3.50010      4.08560         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  =       -19.43566621 eV

  energy  without entropy=      -19.44726202  energy(sigma->0) =      -19.43953148

 d Force = 0.1976561E-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    0.0938: real time    0.0973


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev 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     0.350315    0.361810  152.049387
 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:
      0.16815120      0.09705894     -0.01804417
     -0.00000000     -0.19252983     -0.01721402
     -0.16815120      0.09705894     -0.01804417
     -0.00000000     -0.00158804      0.23793783
 OPT: LBFGS, DeltaR:
     -0.00117254     -0.00065006      0.00246507
      0.00000000      0.00132562      0.00248119
      0.00117254     -0.00065006      0.00246507
      0.00000000     -0.00002549      0.03311345
 OPT: LBFGS, itr, rho:            4   54.609866555697138     
 OPT: LBFGS, bound:            4
 OPT: LBFGS: positions in Cartesian coordinates
      3.83928279      3.98426973      3.81473349
      3.00000000      2.53027461      3.81476364
      2.16071721      3.98426973      3.81473349
      3.00000000      3.50047892      4.16839354
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0469: real time    0.0433
    FEWALD:  cpu time    0.0000: real time    0.0007
    ORTHCH:  cpu time    0.0000: real time    0.0035
     LOOP+:  cpu time    2.6875: real time    2.7072


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


    POTLOK:  cpu time    0.1250: real time    0.1360
    SETDIJ:  cpu time    0.0156: real time    0.0037
     EDDAV:  cpu time    0.0312: real time    0.0438
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0143
    MIXING:  cpu time    0.0000: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2020

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3628679E-01  (-0.2934367E+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  =        53.82644039
  -Hartree energ DENC   =      -307.59637894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82113488
  PAW double counting   =       574.82844762     -576.41155694
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -95.54962375
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47195245 eV

  energy without entropy =      -19.48354826  energy(sigma->0) =      -19.47581772


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




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


    POTLOK:  cpu time    0.1250: real time    0.1109
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0469: real time    0.0560
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0124
    MIXING:  cpu time    0.0156: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1904

 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  =        53.82644039
  -Hartree energ DENC   =      -306.45919626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75638599
  PAW double counting   =       569.00842423     -570.56965201
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.64903882
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47705219 eV

  energy without entropy =      -19.48864800  energy(sigma->0) =      -19.48091746


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




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


    POTLOK:  cpu time    0.1562: real time    0.1736
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0781: real time    0.0714
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0121
    MIXING:  cpu time    0.0156: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.2500: real time    0.2680

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3566482E-02  (-0.9974195E-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  =        53.82644039
  -Hartree energ DENC   =      -306.75283341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76935508
  PAW double counting   =       567.55371137     -569.11390776
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.36583567
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47348571 eV

  energy without entropy =      -19.48508152  energy(sigma->0) =      -19.47735098


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




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


    POTLOK:  cpu time    0.1406: real time    0.1383
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0482
       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    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2090

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4978642E-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  =        53.82644039
  -Hartree energ DENC   =      -306.73568915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76400933
  PAW double counting   =       564.05335362     -565.60679917
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.38488287
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47398357 eV

  energy without entropy =      -19.48557938  energy(sigma->0) =      -19.47784884


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




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


    POTLOK:  cpu time    0.1250: real time    0.1194
    SETDIJ:  cpu time    0.0000: real time    0.0046
     EDDAV:  cpu time    0.0469: real time    0.0414
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0132
    MIXING:  cpu time    0.0000: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1845

 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  =        53.82644039
  -Hartree energ DENC   =      -306.51396533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75172348
  PAW double counting   =       563.13148788     -564.68187907
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.59764207
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47425044 eV

  energy without entropy =      -19.48584625  energy(sigma->0) =      -19.47811571


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




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


    POTLOK:  cpu time    0.1250: real time    0.1293
    SETDIJ:  cpu time    0.0156: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0566
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0114
    MIXING:  cpu time    0.0000: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2076

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4126756E-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  =        53.82644039
  -Hartree energ DENC   =      -306.54538750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75334468
  PAW double counting   =       563.04917532     -564.60001838
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.56743051
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47429171 eV

  energy without entropy =      -19.48588752  energy(sigma->0) =      -19.47815698


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




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


    POTLOK:  cpu time    0.1094: real time    0.1110
    SETDIJ:  cpu time    0.0156: real time    0.0038
     EDDAV:  cpu time    0.0312: real time    0.0425
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0156: real time    0.0092
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1715

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1647583E-03  (-0.2845367E-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  =        53.82644039
  -Hartree energ DENC   =      -306.54924014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75340450
  PAW double counting   =       562.39115647     -563.94205848
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.56374348
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47445646 eV

  energy without entropy =      -19.48605228  energy(sigma->0) =      -19.47832173


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




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


    POTLOK:  cpu time    0.1094: real time    0.1092
    SETDIJ:  cpu time    0.0156: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0536
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0152
    MIXING:  cpu time    0.0000: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1887

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1177928E-03  (-0.4860471E-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  =        53.82644039
  -Hartree energ DENC   =      -306.56747534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75432372
  PAW double counting   =       562.14434868     -563.69559917
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.54619682
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47457426 eV

  energy without entropy =      -19.48617007  energy(sigma->0) =      -19.47843953


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




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


    POTLOK:  cpu time    0.1094: real time    0.1049
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0433
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0109
    MIXING:  cpu time    0.0000: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1706

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1748839E-03  (-0.5752942E-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  =        53.82644039
  -Hartree energ DENC   =      -306.55262108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75352683
  PAW double counting   =       562.20427711     -563.75578370
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.56017297
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47474914 eV

  energy without entropy =      -19.48634495  energy(sigma->0) =      -19.47861441


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




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


    POTLOK:  cpu time    0.1094: real time    0.1000
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0529
       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    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1712

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2406907E-04  (-0.3879047E-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  =        53.82644039
  -Hartree energ DENC   =      -306.55472923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75363219
  PAW double counting   =       562.39553481     -563.94710223
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.55813342
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47477321 eV

  energy without entropy =      -19.48636902  energy(sigma->0) =      -19.47863848


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




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


    POTLOK:  cpu time    0.1094: real time    0.1134
    SETDIJ:  cpu time    0.0156: real time    0.0038
     EDDAV:  cpu time    0.0312: real time    0.0339
       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    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1665

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1730075E-04  (-0.5034008E-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  =        53.82644039
  -Hartree energ DENC   =      -306.55560176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75363972
  PAW double counting   =       562.54785965     -564.09940165
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.55731114
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47479051 eV

  energy without entropy =      -19.48638632  energy(sigma->0) =      -19.47865578


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




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


    POTLOK:  cpu time    0.1094: real time    0.1094
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0469: real time    0.0410
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1538

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8055754E-06  (-0.1036439E-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  =        53.82644039
  -Hartree energ DENC   =      -306.55498942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75360074
  PAW double counting   =       562.49334449     -564.04485852
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.55791328
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47479132 eV

  energy without entropy =      -19.48638713  energy(sigma->0) =      -19.47865659


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




 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    0.0156: real time    0.0112
    FORLOC:  cpu time    0.0000: real time    0.0089
    FORNL :  cpu time    0.0000: real time    0.0072
    STRESS:  cpu time    0.0469: real time    0.0547
    FORCOR:  cpu time    0.1094: real time    0.1135
    FORHAR:  cpu time    0.0312: real time    0.0294
    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      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     0.01534     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.32279    -1.43456    -0.81861     0.00000    -0.00664     0.00000
  in kB      -6.30756    -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 0.210E+02   0.606E+02 0.356E+02 -.231E+02   -.569E+01 -.328E+01 0.215E+01   0.181E-03 0.877E-04 -.108E-04
   0.146E-13 0.649E+02 0.209E+02   -.600E-16 -.709E+02 -.230E+02   0.000E+00 0.654E+01 0.214E+01   0.745E-15 -.197E-03 -.161E-04
   0.553E+02 -.325E+02 0.210E+02   -.606E+02 0.356E+02 -.231E+02   0.569E+01 -.328E+01 0.215E+01   -.181E-03 0.877E-04 -.108E-04
   0.924E-13 0.171E+00 -.423E+02   -.701E-14 -.217E+00 0.693E+02   0.000E+00 0.712E-02 -.271E+02   0.318E-14 -.174E-03 0.820E-03
 -----------------------------------------------------------------------------------------------
   0.490E-12 0.942E-02 0.206E+02   0.951E-16 0.705E-14 0.142E-13   0.000E+00 -.944E-02 -.206E+02   0.330E-14 -.195E-03 0.782E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.83928      3.98427      3.81473        -0.423201     -0.241612      0.008125
      3.00000      2.53027      3.81476         0.000000      0.522634      0.021404
      2.16072      3.98427      3.81473         0.423201     -0.241612      0.008125
      3.00000      3.50048      4.16839         0.000000     -0.039410     -0.037654
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000220      0.000531


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.47479132 eV

  energy  without entropy=      -19.48638713  energy(sigma->0) =      -19.47865659

 d Force = 0.3689639E-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    0.1103


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev 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     0.371458    0.399842  127.614208
 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     -0.00664
      0.00000     -0.00664     -0.81861
  FORCES: max atom, RMS     0.521797    0.432440
  FORCE total and by dimension    0.864881    0.521071
  Stress total and by dimension    2.116113    1.434559
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.11758489035515914     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.10422039      0.05810520      0.06315251
     -0.00000000     -0.15639041      0.04937068
     -0.10422039      0.05810520      0.06315251
     -0.00000000      0.04018002      0.43620102
 OPT: LBFGS, DeltaR:
     -0.01284576     -0.00733910      0.00880045
      0.00000000      0.01429735      0.00868605
      0.01284576     -0.00733910      0.00880045
      0.00000000      0.00038085      0.08279156
 OPT: LBFGS, itr, rho:            5   15.172284688548855     
 OPT: LBFGS, bound:            5
 OPT: LBFGS: positions in Cartesian coordinates
      3.81929411      3.97319103      3.81388789
      3.00000000      2.55893298      3.81620737
      2.18070589      3.97319103      3.81388789
      3.00000000      3.49397795      4.23113110
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0156: real time    0.0308
    FEWALD:  cpu time    0.0156: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0032
     LOOP+:  cpu time    2.6406: real time    2.6648


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


    POTLOK:  cpu time    0.1406: real time    0.1408
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0469: real time    0.0442
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0129
    MIXING:  cpu time    0.0000: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2066

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2498121E-02  (-0.1589615E+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  =        54.29616553
  -Hartree energ DENC   =      -307.29694700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.80690939
  PAW double counting   =       562.41323399     -563.96474086
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.34149397
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47728863 eV

  energy without entropy =      -19.48888444  energy(sigma->0) =      -19.48115390


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




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


    POTLOK:  cpu time    0.1250: real time    0.1132
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0312: real time    0.0406
       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    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1776

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7388658E-02  (-0.1403761E-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  =        54.29616553
  -Hartree energ DENC   =      -306.67815765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76919757
  PAW double counting   =       561.93741177     -563.47574506
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.94313373
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48467729 eV

  energy without entropy =      -19.49627310  energy(sigma->0) =      -19.48854256


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




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


    POTLOK:  cpu time    0.1094: real time    0.1179
    SETDIJ:  cpu time    0.0000: real time    0.0023
     EDDAV:  cpu time    0.0625: real time    0.0632
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0136
    MIXING:  cpu time    0.0156: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2015

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1944987E-02  (-0.5735781E-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  =        54.29616553
  -Hartree energ DENC   =      -306.93637210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78027730
  PAW double counting   =       561.96652377     -563.50473571
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.69417538
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48273230 eV

  energy without entropy =      -19.49432811  energy(sigma->0) =      -19.48659757


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




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


    POTLOK:  cpu time    0.1094: real time    0.1248
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0354
       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    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1790

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1198465E-03  (-0.5766850E-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  =        54.29616553
  -Hartree energ DENC   =      -307.00383415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77866128
  PAW double counting   =       560.65029589     -562.18426628
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.62945870
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48285215 eV

  energy without entropy =      -19.49444796  energy(sigma->0) =      -19.48671742


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




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


    POTLOK:  cpu time    0.1094: real time    0.1088
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0312: real time    0.0317
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0122
    MIXING:  cpu time    0.0000: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1624

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2566737E-04  (-0.8202773E-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  =        54.29616553
  -Hartree energ DENC   =      -306.86854189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77135572
  PAW double counting   =       560.21695785     -561.74909233
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.75930698
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48287782 eV

  energy without entropy =      -19.49447363  energy(sigma->0) =      -19.48674309


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




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


    POTLOK:  cpu time    0.1094: real time    0.1041
    SETDIJ:  cpu time    0.0000: real time    0.0023
     EDDAV:  cpu time    0.0469: real time    0.0408
       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    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1655

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1182531E-03  (-0.8015827E-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  =        54.29616553
  -Hartree energ DENC   =      -306.83028287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76916967
  PAW double counting   =       560.09998036     -561.63177435
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.79583868
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48299607 eV

  energy without entropy =      -19.49459188  energy(sigma->0) =      -19.48686134


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




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


    POTLOK:  cpu time    0.1250: real time    0.1208
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0469: real time    0.0544
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0121
    MIXING:  cpu time    0.0156: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1970

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2792058E-03  (-0.7521461E-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  =        54.29616553
  -Hartree energ DENC   =      -306.79811351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76726224
  PAW double counting   =       559.75632652     -561.28801525
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.82648508
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48327528 eV

  energy without entropy =      -19.49487109  energy(sigma->0) =      -19.48714055


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




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


    POTLOK:  cpu time    0.1094: real time    0.1225
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0781: real time    0.0637
       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    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2073

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5214969E-04  (-0.1534335E-05)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2924319 magnetization 

 Broyden mixing:
  rms(total) = 0.62493E-03    rms(broyden)= 0.62481E-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  =        54.29616553
  -Hartree energ DENC   =      -306.80728714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76768074
  PAW double counting   =       559.75187775     -561.28366419
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.81768439
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48332743 eV

  energy without entropy =      -19.49492324  energy(sigma->0) =      -19.48719270


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1199
    SETDIJ:  cpu time    0.0156: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0430
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0133
    MIXING:  cpu time    0.0156: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1863

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1294611E-03  (-0.3875436E-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  =        54.29616553
  -Hartree energ DENC   =      -306.80722469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76758168
  PAW double counting   =       559.73962229     -561.27149082
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.81769515
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48345689 eV

  energy without entropy =      -19.49505270  energy(sigma->0) =      -19.48732216


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1161
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0625: real time    0.0519
       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    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1904

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2111272E-04  (-0.4787125E-06)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2923648 magnetization 

 Broyden mixing:
  rms(total) = 0.34490E-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  =        54.29616553
  -Hartree energ DENC   =      -306.81339733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76786887
  PAW double counting   =       559.77950366     -561.31145966
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.81174335
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48347800 eV

  energy without entropy =      -19.49507381  energy(sigma->0) =      -19.48734327


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1207
    SETDIJ:  cpu time    0.0000: real time    0.0025
     EDDAV:  cpu time    0.0312: real time    0.0353
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0100
    MIXING:  cpu time    0.0000: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1764

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1207618E-04  (-0.2517681E-06)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2923841 magnetization 

 Broyden mixing:
  rms(total) = 0.98970E-04    rms(broyden)= 0.98946E-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  =        54.29616553
  -Hartree energ DENC   =      -306.81108941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76771362
  PAW double counting   =       559.83945358     -561.37141741
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.81390025
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48349008 eV

  energy without entropy =      -19.49508589  energy(sigma->0) =      -19.48735535


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1283
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0494
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0092
    MIXING:  cpu time    0.0000: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1951

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2143954E-05  (-0.5712538E-07)
 number of electron       8.0000028 magnetization 
 augmentation part        0.2923962 magnetization 

 Broyden mixing:
  rms(total) = 0.70117E-04    rms(broyden)= 0.70047E-04
  rms(prec ) = 0.85309E-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  =        54.29616553
  -Hartree energ DENC   =      -306.80928519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76761054
  PAW double counting   =       559.85004283     -561.38198449
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.81562572
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48349222 eV

  energy without entropy =      -19.49508803  energy(sigma->0) =      -19.48735749


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1181
    SETDIJ:  cpu time    0.0156: real time    0.0043
     EDDAV:  cpu time    0.0312: real time    0.0323
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1549

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5107560E-06  (-0.6990966E-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  =        54.29616553
  -Hartree energ DENC   =      -306.81005097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76764874
  PAW double counting   =       559.82632631     -561.35825065
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.81491597
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48349273 eV

  energy without entropy =      -19.49508854  energy(sigma->0) =      -19.48735800


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




 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 -42.9278       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    0.0000: real time    0.0100
    FORLOC:  cpu time    0.0156: real time    0.0091
    FORNL :  cpu time    0.0156: real time    0.0093
    STRESS:  cpu time    0.0469: real time    0.0484
    FORCOR:  cpu time    0.1094: real time    0.1099
    FORHAR:  cpu time    0.0312: real time    0.0352
    MIXING:  cpu time    0.0156: real time    0.0081
    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      68.08517    41.46482   -55.25384    -0.00000     0.20755    -0.00000
  Hartree   132.96330   106.62325    67.22489     0.00000    -0.10678    -0.00000
  E(xc)     -30.68582   -30.68319   -30.90946     0.00000    -0.00162     0.00000
  Local    -271.71827  -218.08162  -101.38928    -0.00000     0.06301    -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   119.80552   119.52897   140.40446    -0.00000     0.10538    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.12488    -0.78905    -0.99196     0.00000     0.22886     0.00000
  in kB      -5.36388    -3.76252    -4.73003     0.00000     1.09130     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 0.246E+02   0.589E+02 0.350E+02 -.269E+02   -.541E+01 -.317E+01 0.254E+01   0.728E-04 0.666E-04 -.868E-04
   0.137E-13 0.643E+02 0.251E+02   -.507E-15 -.709E+02 -.278E+02   0.000E+00 0.656E+01 0.268E+01   0.304E-14 -.892E-04 -.987E-04
   0.538E+02 -.321E+02 0.246E+02   -.589E+02 0.350E+02 -.269E+02   0.541E+01 -.317E+01 0.254E+01   -.728E-04 0.666E-04 -.868E-04
   0.951E-13 -.470E+00 -.513E+02   -.212E-13 0.870E+00 0.815E+02   0.000E+00 0.147E+00 -.307E+02   0.171E-13 0.267E-03 -.619E-03
 -----------------------------------------------------------------------------------------------
   -.612E-13 -.354E+00 0.229E+02   0.720E-14 0.355E-14 0.000E+00   0.000E+00 0.355E+00 -.229E+02   0.209E-13 0.311E-03 -.891E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81929      3.97319      3.81389        -0.318950     -0.213357      0.236124
      3.00000      2.55893      3.81621         0.000000     -0.120742     -0.003804
      2.18071      3.97319      3.81389         0.318950     -0.213357      0.236124
      3.00000      3.49398      4.23113         0.000000      0.547457     -0.468443
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000673     -0.000994


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.48349273 eV

  energy  without entropy=      -19.49508854  energy(sigma->0) =      -19.48735800

 d Force = 0.7912967E-02[-0.193E-01, 0.352E-01]  d Energy = 0.8701414E-02-0.788E-03
 d Force =-0.4700124E+00[-0.505E-01,-0.890E+00]  d Ewald  =-0.4697251E+00-0.287E-03


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


    POTLOK:  cpu time    0.0938: real time    0.1017


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.15624     -0.09043     -0.44867
     -0.00000      0.15774     -0.44308
      0.15624     -0.09043     -0.44867
     -0.00000      0.02313      0.55720

 NEB: forces: par spring, perp REAL, dneb     0.065694    0.908074    0.000000
 NEB: distance to prev, next image, angle between     0.414808    0.427947  110.486905
 NEB: projections on to tangent (spring, REAL)     0.065694   -0.339344

 stress matrix after NEB project (eV)
     -1.12488      0.00000      0.00000
      0.00000     -0.78905      0.22886
      0.00000      0.22886     -0.99196
  FORCES: max atom, RMS     0.607440    0.455223
  FORCE total and by dimension    0.910447    0.556824
  Stress total and by dimension    1.725312    1.124883
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    4.9942815128628158E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.03961344      0.00914620     -0.04014225
     -0.00000000      0.57792027      0.21079917
      0.03961344      0.00914620     -0.04014225
     -0.00000000     -0.59621268      0.19953200
 OPT: LBFGS, DeltaR:
     -0.01998868     -0.01107870     -0.00084560
      0.00000000      0.02865837      0.00144373
      0.01998868     -0.01107870     -0.00084560
      0.00000000     -0.00650098      0.06273756
 OPT: LBFGS, itr, rho:            6   8.2312327235802574     
 OPT: LBFGS, bound:            6
 OPT: LBFGS: positions in Cartesian coordinates
      3.78732295      3.95445521      3.81338663
      3.00000000      2.58829413      3.81162402
      2.21267705      3.95445521      3.81338663
      3.00000000      3.50208846      4.30425812
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0323
    FEWALD:  cpu time    0.0000: real time    0.0008
    ORTHCH:  cpu time    0.0000: real time    0.0032
     LOOP+:  cpu time    2.7656: real time    2.7736


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


    POTLOK:  cpu time    0.0938: real time    0.1208
    SETDIJ:  cpu time    0.0156: real time    0.0025
     EDDAV:  cpu time    0.0312: real time    0.0395
       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    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1779

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6755947E-01  (-0.2058845E+01)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2780537 magnetization 

 Broyden mixing:
  rms(total) = 0.86672E-01    rms(broyden)= 0.85533E-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  =        54.72532347
  -Hartree energ DENC   =      -307.65249171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83127922
  PAW double counting   =       559.82240777     -561.35433433
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.39770146
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.41593275 eV

  energy without entropy =      -19.42752856  energy(sigma->0) =      -19.41979802


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




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


    POTLOK:  cpu time    0.1250: real time    0.1198
    SETDIJ:  cpu time    0.0000: real time    0.0046
     EDDAV:  cpu time    0.0625: real time    0.0570
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0137
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1997

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1293998E-01  (-0.2259970E-01)
 number of electron       8.0000042 magnetization 
 augmentation part        0.2871944 magnetization 

 Broyden mixing:
  rms(total) = 0.53413E-01    rms(broyden)= 0.53256E-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  =        54.72532347
  -Hartree energ DENC   =      -306.78284716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77595801
  PAW double counting   =       559.02841041     -560.54343976
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.24186198
  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    0.1250: real time    0.1216
    SETDIJ:  cpu time    0.0000: real time    0.0045
     EDDAV:  cpu time    0.0469: real time    0.0541
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0095
    MIXING:  cpu time    0.0000: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1946

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3490068E-02  (-0.1000218E-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  =        54.72532347
  -Hartree energ DENC   =      -307.12786253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78991727
  PAW double counting   =       558.62151568     -560.13737444
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.90648640
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42538266 eV

  energy without entropy =      -19.43697847  energy(sigma->0) =      -19.42924793


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




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


    POTLOK:  cpu time    0.1094: real time    0.1150
    SETDIJ:  cpu time    0.0000: real time    0.0044
     EDDAV:  cpu time    0.0469: real time    0.0452
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0119
    MIXING:  cpu time    0.0000: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1820

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2902016E-03  (-0.8873347E-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  =        54.72532347
  -Hartree energ DENC   =      -307.20459510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.78467769
  PAW double counting   =       555.69408280     -557.20396236
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.83078364
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42567286 eV

  energy without entropy =      -19.43726867  energy(sigma->0) =      -19.42953813


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




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


    POTLOK:  cpu time    0.1094: real time    0.1124
    SETDIJ:  cpu time    0.0000: real time    0.0030
     EDDAV:  cpu time    0.0469: real time    0.0442
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0130
    MIXING:  cpu time    0.0000: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1780

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2843713E-04  (-0.1553472E-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  =        54.72532347
  -Hartree energ DENC   =      -306.98530075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77249419
  PAW double counting   =       554.82474725     -556.33134221
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.04120754
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42570130 eV

  energy without entropy =      -19.43729711  energy(sigma->0) =      -19.42956657


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




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


    POTLOK:  cpu time    0.1094: real time    0.1141
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0445
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0102
    MIXING:  cpu time    0.0156: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1769

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1666921E-03  (-0.3811685E-05)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2837795 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  =        54.72532347
  -Hartree energ DENC   =      -306.97423196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77182541
  PAW double counting   =       554.87570449     -556.38240041
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.05167327
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42586799 eV

  energy without entropy =      -19.43746380  energy(sigma->0) =      -19.42973326


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




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


    POTLOK:  cpu time    0.1094: real time    0.1238
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0469: real time    0.0420
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0000: real time    0.0104
    MIXING:  cpu time    0.0000: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1861

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3643482E-03  (-0.8763273E-05)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2838927 magnetization 

 Broyden mixing:
  rms(total) = 0.92544E-03    rms(broyden)= 0.92494E-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  =        54.72532347
  -Hartree energ DENC   =      -306.93761846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76980645
  PAW double counting   =       554.89578896     -556.40253453
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08658251
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42623234 eV

  energy without entropy =      -19.43782815  energy(sigma->0) =      -19.43009761


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1091
    SETDIJ:  cpu time    0.0000: real time    0.0024
     EDDAV:  cpu time    0.0469: real time    0.0488
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0102
    MIXING:  cpu time    0.0156: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1781

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1057815E-03  (-0.1599426E-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  =        54.72532347
  -Hartree energ DENC   =      -306.93976332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76981199
  PAW double counting   =       554.87405214     -556.38084140
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08450527
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42633812 eV

  energy without entropy =      -19.43793393  energy(sigma->0) =      -19.43020339


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




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


    POTLOK:  cpu time    0.1250: real time    0.1197
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0312: real time    0.0394
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0156: real time    0.0091
    MIXING:  cpu time    0.0156: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1802

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1081030E-03  (-0.2416994E-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  =        54.72532347
  -Hartree energ DENC   =      -306.93797611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76959343
  PAW double counting   =       554.83050359     -556.33728787
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08618701
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42644622 eV

  energy without entropy =      -19.43804204  energy(sigma->0) =      -19.43031149


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1207
    SETDIJ:  cpu time    0.0156: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0510
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0099
    MIXING:  cpu time    0.0156: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1927

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2706569E-04  (-0.4147276E-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  =        54.72532347
  -Hartree energ DENC   =      -306.94190346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76974598
  PAW double counting   =       554.85057445     -556.35740636
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08239166
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42647329 eV

  energy without entropy =      -19.43806910  energy(sigma->0) =      -19.43033856


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1198
    SETDIJ:  cpu time    0.0156: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0425
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0000: real time    0.0102
    MIXING:  cpu time    0.0156: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1843

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8603785E-05  (-0.1403481E-06)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2838064 magnetization 

 Broyden mixing:
  rms(total) = 0.61520E-04    rms(broyden)= 0.61509E-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  =        54.72532347
  -Hartree energ DENC   =      -306.94033268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76962562
  PAW double counting   =       554.85991578     -556.36672524
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08387313
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42648189 eV

  energy without entropy =      -19.43807770  energy(sigma->0) =      -19.43034716


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1074
    SETDIJ:  cpu time    0.0000: real time    0.0022
     EDDAV:  cpu time    0.0469: real time    0.0398
       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    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1644

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1540127E-05  (-0.2857941E-07)
 number of electron       8.0000041 magnetization 
 augmentation part        0.2838162 magnetization 

 Broyden mixing:
  rms(total) = 0.50302E-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  =        54.72532347
  -Hartree energ DENC   =      -306.93970295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76959433
  PAW double counting   =       554.86477416     -556.37157824
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08447848
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42648343 eV

  energy without entropy =      -19.43807924  energy(sigma->0) =      -19.43034870


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1126
    SETDIJ:  cpu time    0.0000: real time    0.0022
     EDDAV:  cpu time    0.0469: real time    0.0366
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1515

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3493070E-06  (-0.5971957E-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  =        54.72532347
  -Hartree energ DENC   =      -306.94084103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76964999
  PAW double counting   =       554.85955174     -556.36636082
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08339141
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.42648378 eV

  energy without entropy =      -19.43807959  energy(sigma->0) =      -19.43034905


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




 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    0.0156: real time    0.0106
    FORLOC:  cpu time    0.0000: real time    0.0108
    FORNL :  cpu time    0.0156: real time    0.0086
    STRESS:  cpu time    0.0625: real time    0.0593
    FORCOR:  cpu time    0.1250: real time    0.1313
    FORHAR:  cpu time    0.0781: real time    0.0766
    MIXING:  cpu time    0.0156: real time    0.0097
    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      62.78120    33.83734   -41.89324    -0.00000    -0.14051     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    -266.34215  -211.19784  -114.48236     0.00000     0.05550     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   121.68040   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    -0.09023     0.00000
  in kB      -1.37484    -2.53371    -6.62351     0.00000    -0.43027     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 0.293E+02   0.582E+02 0.341E+02 -.320E+02   -.527E+01 -.303E+01 0.312E+01   0.389E-04 0.247E-04 -.452E-04
   0.142E-13 0.616E+02 0.290E+02   -.413E-15 -.676E+02 -.316E+02   0.000E+00 0.597E+01 0.305E+01   0.154E-14 -.419E-04 -.384E-04
   0.528E+02 -.309E+02 0.293E+02   -.582E+02 0.341E+02 -.320E+02   0.527E+01 -.303E+01 0.312E+01   -.389E-04 0.247E-04 -.452E-04
   0.105E-12 0.367E+00 -.623E+02   0.951E-16 -.540E+00 0.956E+02   0.000E+00 -.240E-01 -.345E+02   0.683E-14 -.785E-04 -.260E-03
 -----------------------------------------------------------------------------------------------
   0.232E-12 0.108E+00 0.252E+02   0.951E-16 0.711E-14 0.000E+00   0.000E+00 -.106E+00 -.252E+02   0.787E-14 -.710E-04 -.389E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.78732      3.95446      3.81339         0.202596      0.122133      0.370535
      3.00000      2.58829      3.81162         0.000000     -0.047058      0.469434
      2.21268      3.95446      3.81339        -0.202596      0.122133      0.370535
      3.00000      3.50209      4.30426         0.000000     -0.197208     -1.210504
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.001529     -0.003235


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.42648378 eV

  energy  without entropy=      -19.43807959  energy(sigma->0) =      -19.43034905

 d Force =-0.5837328E-01[-0.112E+00,-0.519E-02]  d Energy =-0.5700895E-01-0.136E-02
 d Force =-0.4312245E+00[ 0.177E+00,-0.104E+01]  d Ewald  =-0.4291579E+00-0.207E-02


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


    POTLOK:  cpu time    0.1250: real time    0.1269


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev 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    0.552688    0.000000
 NEB: distance to prev, next image, angle between     0.477205    0.472889   93.234671
 NEB: projections on to tangent (spring, REAL)    -0.021580   -1.344561

 stress matrix after NEB project (eV)
     -0.28832      0.00000      0.00000
      0.00000     -0.53136     -0.09023
      0.00000     -0.09023     -1.38905
  FORCES: max atom, RMS     0.440130    0.276555
  FORCE total and by dimension    0.553109    0.366993
  Stress total and by dimension    1.520266    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:
     -0.35590363     -0.24413266      0.20121791
     -0.00000000     -0.31152040     -0.13045684
      0.35590363     -0.24413266      0.20121791
     -0.00000000      0.79978571      0.12423731
 OPT: LBFGS, DeltaR:
     -0.03197117     -0.01873583     -0.00050125
      0.00000000      0.02936114     -0.00458336
      0.03197117     -0.01873583     -0.00050125
      0.00000000      0.00811051      0.07312702
 OPT: LBFGS, itr, rho:            7   3.3942354734706068     
 OPT: LBFGS, bound:            7
 OPT: LBFGS: positions in Cartesian coordinates
      3.80174790      3.96254607      3.80836757
      3.00000000      2.57054697      3.80601157
      2.19825210      3.96254607      3.80836757
      3.00000000      3.50365390      4.23886373
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0313
    FEWALD:  cpu time    0.0000: real time    0.0010
    ORTHCH:  cpu time    0.0000: real time    0.0035
     LOOP+:  cpu time    2.7500: real time    2.8239


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


    POTLOK:  cpu time    0.1406: real time    0.1334
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0457
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0164
    MIXING:  cpu time    0.0000: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2041

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5155607E-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  =        56.72005652
  -Hartree energ DENC   =      -307.39942606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77831346
  PAW double counting   =       554.85193326     -556.35873965
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.67976131
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47803950 eV

  energy without entropy =      -19.48963531  energy(sigma->0) =      -19.48190477


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1263
    SETDIJ:  cpu time    0.0000: real time    0.0027
     EDDAV:  cpu time    0.0469: real time    0.0554
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0117
    MIXING:  cpu time    0.0000: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2001

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1836484E-02  (-0.9000240E-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  =        56.72005652
  -Hartree energ DENC   =      -308.16830144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82721259
  PAW double counting   =       560.45664281     -561.97780932
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.94726142
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47987598 eV

  energy without entropy =      -19.49147179  energy(sigma->0) =      -19.48374125


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




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


    POTLOK:  cpu time    0.1250: real time    0.1288
    SETDIJ:  cpu time    0.0156: real time    0.0041
     EDDAV:  cpu time    0.0625: real time    0.0709
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0148
    MIXING:  cpu time    0.0156: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2245

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1634462E-02  (-0.5607299E-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  =        56.72005652
  -Hartree energ DENC   =      -308.62471548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85972683
  PAW double counting   =       565.80367522     -567.33656288
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.51000601
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47824152 eV

  energy without entropy =      -19.48983733  energy(sigma->0) =      -19.48210679


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




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


    POTLOK:  cpu time    0.1406: real time    0.1795
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0938: real time    0.0961
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0156: real time    0.0172
    MIXING:  cpu time    0.0000: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.2500: real time    0.3050

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4770614E-04  (-0.1057563E-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  =        56.72005652
  -Hartree energ DENC   =      -308.70940112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86811738
  PAW double counting   =       568.48138420     -570.01876981
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.42926068
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47828923 eV

  energy without entropy =      -19.48988504  energy(sigma->0) =      -19.48215450


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




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


    POTLOK:  cpu time    0.1406: real time    0.1454
    SETDIJ:  cpu time    0.0156: real time    0.0054
     EDDAV:  cpu time    0.0469: real time    0.0498
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0130
    MIXING:  cpu time    0.0000: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2183

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9498600E-04  (-0.5025021E-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  =        56.72005652
  -Hartree energ DENC   =      -308.72644985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86962611
  PAW double counting   =       569.80914481     -571.34768337
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.41266271
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47838421 eV

  energy without entropy =      -19.48998002  energy(sigma->0) =      -19.48224948


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




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


    POTLOK:  cpu time    0.1250: real time    0.1224
    SETDIJ:  cpu time    0.0000: real time    0.0029
     EDDAV:  cpu time    0.0469: real time    0.0456
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0120
    MIXING:  cpu time    0.0000: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1880

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1083616E-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  =        56.72005652
  -Hartree energ DENC   =      -308.73871739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87011429
  PAW double counting   =       570.36952966     -571.90829467
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.40076527
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47849258 eV

  energy without entropy =      -19.49008839  energy(sigma->0) =      -19.48235785


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




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


    POTLOK:  cpu time    0.1250: real time    0.1206
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0440
       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    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1860

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1177466E-03  (-0.1936124E-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  =        56.72005652
  -Hartree energ DENC   =      -308.74659035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87024630
  PAW double counting   =       570.41363429     -571.95228720
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.39325418
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47861032 eV

  energy without entropy =      -19.49020613  energy(sigma->0) =      -19.48247559


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1234
    SETDIJ:  cpu time    0.0000: real time    0.0025
     EDDAV:  cpu time    0.0625: real time    0.0539
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0139
    MIXING:  cpu time    0.0156: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2018

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5281644E-04  (-0.9552243E-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  =        56.72005652
  -Hartree energ DENC   =      -308.75416369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87058471
  PAW double counting   =       570.30822178     -571.84685214
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.38609460
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47866314 eV

  energy without entropy =      -19.49025895  energy(sigma->0) =      -19.48252841


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1318
    SETDIJ:  cpu time    0.0156: real time    0.0028
     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    0.0139
    MIXING:  cpu time    0.0156: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1963

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2344535E-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  =        56.72005652
  -Hartree energ DENC   =      -308.75620956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87076040
  PAW double counting   =       570.29349370     -571.83219007
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.38418186
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47868658 eV

  energy without entropy =      -19.49028239  energy(sigma->0) =      -19.48255185


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




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


    POTLOK:  cpu time    0.1250: real time    0.1283
    SETDIJ:  cpu time    0.0000: real time    0.0024
     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    0.0087
    MIXING:  cpu time    0.0000: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1841

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5862329E-05  (-0.7726242E-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  =        56.72005652
  -Hartree energ DENC   =      -308.75273543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87058254
  PAW double counting   =       570.29512814     -571.83380202
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.38750648
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47869245 eV

  energy without entropy =      -19.49028826  energy(sigma->0) =      -19.48255772


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1257
    SETDIJ:  cpu time    0.0000: real time    0.0024
     EDDAV:  cpu time    0.0469: real time    0.0368
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0121
    MIXING:  cpu time    0.0156: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1819

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1906192E-05  (-0.2714062E-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  =        56.72005652
  -Hartree energ DENC   =      -308.75179467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87054222
  PAW double counting   =       570.30403132     -571.84270318
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.38841084
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47869435 eV

  energy without entropy =      -19.49029016  energy(sigma->0) =      -19.48255962


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1134
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0376
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1548

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4223865E-06  (-0.3808735E-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  =        56.72005652
  -Hartree energ DENC   =      -308.75119361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87051187
  PAW double counting   =       570.31199302     -571.85066316
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.38898370
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47869478 eV

  energy without entropy =      -19.49029059  energy(sigma->0) =      -19.48256005


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




 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 -42.8750       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    0.0087
    FORLOC:  cpu time    0.0156: real time    0.0077
    FORNL :  cpu time    0.0000: real time    0.0056
    STRESS:  cpu time    0.0469: real time    0.0549
    FORCOR:  cpu time    0.1094: real time    0.1080
    FORHAR:  cpu time    0.0312: real time    0.0356
    MIXING:  cpu time    0.0156: real time    0.0083
    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      68.95298    39.43363   -51.66658    -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    -272.51203  -216.94453  -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    -0.05569    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12121    -0.48416    -0.90261     0.00000    -0.14468     0.00000
  in kB      -0.57800    -2.30867    -4.30399     0.00000    -0.68989     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 0.263E+02   0.609E+02 0.355E+02 -.292E+02   -.570E+01 -.326E+01 0.285E+01   0.163E-04 0.810E-05 0.163E-04
   0.135E-13 0.637E+02 0.260E+02   0.332E-15 -.701E+02 -.285E+02   0.000E+00 0.637E+01 0.275E+01   0.256E-14 -.110E-04 0.152E-04
   0.548E+02 -.320E+02 0.263E+02   -.609E+02 0.355E+02 -.292E+02   0.570E+01 -.326E+01 0.285E+01   -.163E-04 0.810E-05 0.163E-04
   0.993E-13 0.523E+00 -.554E+02   -.701E-14 -.819E+00 0.869E+02   0.000E+00 -.614E-01 -.317E+02   0.162E-13 0.282E-04 0.284E-03
 -----------------------------------------------------------------------------------------------
   0.192E-12 0.202E+00 0.232E+02   0.951E-16 0.107E-13 0.000E+00   0.000E+00 -.200E+00 -.232E+02   0.201E-13 0.334E-04 0.331E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.80175      3.96255      3.80837         0.321462      0.200276      0.019439
      3.00000      2.57055      3.80601         0.000000     -0.042595      0.182366
      2.19825      3.96255      3.80837        -0.321462      0.200276      0.019439
      3.00000      3.50365      4.23886         0.000000     -0.357957     -0.221243
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.001510     -0.000313


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.47869478 eV

  energy  without entropy=      -19.49029059  energy(sigma->0) =      -19.48256005

 d Force = 0.5355681E-01[ 0.260E-01, 0.812E-01]  d Energy = 0.5221099E-01 0.135E-02
 d Force =-0.1988325E+01[-0.165E+01,-0.232E+01]  d Ewald  =-0.1994733E+01 0.641E-02


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


    POTLOK:  cpu time    0.0938: real time    0.1026


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev 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    0.600262    0.000000
 NEB: distance to prev, next image, angle between     0.432722    0.423143  107.314665
 NEB: projections on to tangent (spring, REAL)    -0.047894   -0.373485

 stress matrix after NEB project (eV)
     -0.12121      0.00000      0.00000
      0.00000     -0.48416     -0.14468
      0.00000     -0.14468     -0.90261
  FORCES: max atom, RMS     0.357809    0.301085
  FORCE total and by dimension    0.602170    0.355393
  Stress total and by dimension    1.051511    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:
     -0.29472509     -0.17589163     -0.02207289
     -0.00000000      0.23935276     -0.08921495
      0.29472509     -0.17589163     -0.02207289
     -0.00000000      0.11243050     -0.32547685
 OPT: LBFGS, DeltaR:
      0.01442495      0.00809086     -0.00501906
      0.00000000     -0.01774716     -0.00561244
     -0.01442495      0.00809086     -0.00501906
      0.00000000      0.00156543     -0.06539438
 OPT: LBFGS, itr, rho:            8   13.631291631387397     
 OPT: LBFGS, bound:            8
 OPT: LBFGS: positions in Cartesian coordinates
      3.87120353      4.00401328      3.79149347
      3.00000000      2.52600288      3.80734364
      2.12879647      4.00401328      3.79149347
      3.00000000      3.46526355      4.05962584
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0302
    FEWALD:  cpu time    0.0000: real time    0.0003
    ORTHCH:  cpu time    0.0000: real time    0.0023
     LOOP+:  cpu time    2.7656: real time    2.8147


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


    POTLOK:  cpu time    0.1250: real time    0.1385
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0410
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0130
    MIXING:  cpu time    0.0000: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2014

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2609669E+00  (-0.1374789E+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 ) = 0.25987E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96361250
  -Hartree energ DENC   =      -305.29474290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.66071039
  PAW double counting   =       570.30799633     -571.84666737
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.61822066
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.21772744 eV

  energy without entropy =      -19.22932325  energy(sigma->0) =      -19.22159271


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1287
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0469: real time    0.0445
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0155
    MIXING:  cpu time    0.0156: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1984

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1007343E+00  (-0.1437351E+00)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3150242 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  =        53.96361250
  -Hartree energ DENC   =      -304.64429366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.63209320
  PAW double counting   =       582.79587547     -584.33551018
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.33982336
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.31846176 eV

  energy without entropy =      -19.33005757  energy(sigma->0) =      -19.32232703


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




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


    POTLOK:  cpu time    0.1250: real time    0.1286
    SETDIJ:  cpu time    0.0000: real time    0.0044
     EDDAV:  cpu time    0.0781: real time    0.0727
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0073
    MIXING:  cpu time    0.0000: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2178

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2121769E-01  (-0.4924627E-02)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3112982 magnetization 

 Broyden mixing:
  rms(total) = 0.88536E-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  1.9188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96361250
  -Hartree energ DENC   =      -305.83102649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.70248727
  PAW double counting   =       580.13550585     -581.69600489
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18140257
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29724407 eV

  energy without entropy =      -19.30883988  energy(sigma->0) =      -19.30110934


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




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


    POTLOK:  cpu time    0.1094: real time    0.1146
    SETDIJ:  cpu time    0.0156: real time    0.0038
     EDDAV:  cpu time    0.0312: real time    0.0336
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0072
    MIXING:  cpu time    0.0000: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1623

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3017970E-02  (-0.4564230E-02)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3082855 magnetization 

 Broyden mixing:
  rms(total) = 0.20068E-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  =        53.96361250
  -Hartree energ DENC   =      -306.90674237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76828031
  PAW double counting   =       569.65722724     -571.24129286
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.14489520
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29422610 eV

  energy without entropy =      -19.30582191  energy(sigma->0) =      -19.29809137


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1129
    SETDIJ:  cpu time    0.0000: real time    0.0025
     EDDAV:  cpu time    0.0469: real time    0.0581
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0097
    MIXING:  cpu time    0.0156: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1884

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7264693E-03  (-0.4346440E-03)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3091505 magnetization 

 Broyden mixing:
  rms(total) = 0.84944E-02    rms(broyden)= 0.84898E-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  =        53.96361250
  -Hartree energ DENC   =      -306.71838402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76069123
  PAW double counting   =       568.20681108     -569.79105455
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.32621309
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29495257 eV

  energy without entropy =      -19.30654838  energy(sigma->0) =      -19.29881784


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




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


    POTLOK:  cpu time    0.1094: real time    0.1224
    SETDIJ:  cpu time    0.0156: real time    0.0026
     EDDAV:  cpu time    0.0312: real time    0.0435
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0085
    MIXING:  cpu time    0.0000: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1810

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4626759E-03  (-0.1527164E-04)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3092962 magnetization 

 Broyden mixing:
  rms(total) = 0.43076E-02    rms(broyden)= 0.43069E-02
  rms(prec ) = 0.85906E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5455
  2.4238  2.0640  0.9260  1.1570  1.1570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96361250
  -Hartree energ DENC   =      -306.70833617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.76040768
  PAW double counting   =       568.93245172     -570.51690015
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.33623509
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29541525 eV

  energy without entropy =      -19.30701106  energy(sigma->0) =      -19.29928052


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




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


    POTLOK:  cpu time    0.1094: real time    0.1101
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0312: real time    0.0390
       DOS:  cpu time    0.0156: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0112
    MIXING:  cpu time    0.0000: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1717

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1078928E-02  (-0.3991934E-04)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3094699 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  =        53.96361250
  -Hartree energ DENC   =      -306.69680106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75933166
  PAW double counting   =       569.78635092     -571.37042416
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.34814832
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29649417 eV

  energy without entropy =      -19.30808999  energy(sigma->0) =      -19.30035945


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1156
    SETDIJ:  cpu time    0.0156: real time    0.0033
     EDDAV:  cpu time    0.0312: real time    0.0433
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0099
    MIXING:  cpu time    0.0156: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1792

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7411143E-03  (-0.2739357E-04)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3094181 magnetization 

 Broyden mixing:
  rms(total) = 0.78530E-03    rms(broyden)= 0.78475E-03
  rms(prec ) = 0.16076E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7718
  3.8499  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  =        53.96361250
  -Hartree energ DENC   =      -306.72034577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75992178
  PAW double counting   =       569.22292273     -570.80697346
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.32595735
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29723529 eV

  energy without entropy =      -19.30883110  energy(sigma->0) =      -19.30110056


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1211
    SETDIJ:  cpu time    0.0156: real time    0.0042
     EDDAV:  cpu time    0.0312: real time    0.0376
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0109
    MIXING:  cpu time    0.0000: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1814

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2197599E-03  (-0.5563607E-05)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3093805 magnetization 

 Broyden mixing:
  rms(total) = 0.56659E-03    rms(broyden)= 0.56627E-03
  rms(prec ) = 0.96101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9657
  4.9093  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  =        53.96361250
  -Hartree energ DENC   =      -306.72302247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75991814
  PAW double counting   =       569.14421474     -570.72828086
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.32348137
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29745505 eV

  energy without entropy =      -19.30905086  energy(sigma->0) =      -19.30132032


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1243
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0452
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0132
    MIXING:  cpu time    0.0156: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1941

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1286751E-03  (-0.3858970E-05)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3093994 magnetization 

 Broyden mixing:
  rms(total) = 0.25039E-03    rms(broyden)= 0.25028E-03
  rms(prec ) = 0.37392E-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  0.9147  1.0185  1.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96361250
  -Hartree energ DENC   =      -306.70699614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75924171
  PAW double counting   =       569.37346916     -570.95754418
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.33895105
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29758372 eV

  energy without entropy =      -19.30917953  energy(sigma->0) =      -19.30144899


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




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


    POTLOK:  cpu time    0.1250: real time    0.1271
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0518
       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    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2000

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1894772E-04  (-0.3532495E-06)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3093924 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  3.2472  2.9798  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  =        53.96361250
  -Hartree energ DENC   =      -306.70553686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75917993
  PAW double counting   =       569.32625086     -570.91032839
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.34036498
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29760267 eV

  energy without entropy =      -19.30919848  energy(sigma->0) =      -19.30146794


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1269
    SETDIJ:  cpu time    0.0156: real time    0.0032
     EDDAV:  cpu time    0.0312: real time    0.0350
       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    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1876

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1161352E-04  (-0.3143067E-06)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3093898 magnetization 

 Broyden mixing:
  rms(total) = 0.42733E-04    rms(broyden)= 0.42708E-04
  rms(prec ) = 0.60809E-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  1.3171  1.2144  0.9216  0.9619  1.0196
  1.0196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96361250
  -Hartree energ DENC   =      -306.70212314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75902743
  PAW double counting   =       569.29208065     -570.87614185
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.34365414
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29761429 eV

  energy without entropy =      -19.30921010  energy(sigma->0) =      -19.30147956


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1210
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0625: real time    0.0615
       DOS:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1865

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5462400E-06  (-0.3671149E-08)
 number of electron       8.0000013 magnetization 
 augmentation part        0.3093898 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        53.96361250
  -Hartree energ DENC   =      -306.70216497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.75903650
  PAW double counting   =       569.29676508     -570.88083136
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.34361685
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.29761483 eV

  energy without entropy =      -19.30921064  energy(sigma->0) =      -19.30148010


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




 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    0.0136
    FORLOC:  cpu time    0.0156: real time    0.0115
    FORNL :  cpu time    0.0156: real time    0.0089
    STRESS:  cpu time    0.0469: real time    0.0545
    FORCOR:  cpu time    0.1094: real time    0.1054
    FORHAR:  cpu time    0.0312: real time    0.0371
    MIXING:  cpu time    0.0156: real time    0.0079
    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      73.18376    56.81244   -76.03262     0.00000     0.91845    -0.00000
  Hartree   134.87589   109.01664    62.80757    -0.00000    -0.37055    -0.00000
  E(xc)     -30.63584   -30.61187   -30.99481    -0.00000    -0.00796    -0.00000
  Local    -277.80592  -230.90680   -81.29359     0.00000     0.16512     0.00000
  n-local   -21.81671   -22.28849   -24.25697    -0.00000    -0.16323    -0.00000
  augment     1.20531     1.15111     1.94125    -0.00000    -0.00120    -0.00000
  Kinetic   117.28430   116.07528   146.45657     0.00000     0.48345     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.02213    -0.06461    -0.68551     0.00000     1.02407     0.00000
  in kB     -14.41069    -0.30806    -3.26876     0.00000     4.88317     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 0.150E+02   0.578E+02 0.362E+02 -.162E+02   -.524E+01 -.329E+01 0.140E+01   -.122E-03 -.964E-04 0.169E-04
   0.155E-13 0.706E+02 0.168E+02   0.519E-15 -.806E+02 -.196E+02   0.000E+00 0.816E+01 0.191E+01   0.215E-14 0.150E-03 0.415E-05
   0.540E+02 -.340E+02 0.150E+02   -.578E+02 0.362E+02 -.162E+02   0.524E+01 -.329E+01 0.140E+01   0.122E-03 -.964E-04 0.169E-04
   0.967E-13 -.488E+01 -.304E+02   0.143E-13 0.813E+01 0.521E+02   0.000E+00 0.731E+00 -.212E+02   0.172E-13 0.233E-03 -.410E-03
 -----------------------------------------------------------------------------------------------
   0.452E-12 -.230E+01 0.165E+02   0.951E-16 0.000E+00 0.142E-13   0.000E+00 0.230E+01 -.165E+02   0.195E-13 0.190E-03 -.372E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87120      4.00401      3.79149        -1.407161     -1.041179      0.174045
      3.00000      2.52600      3.80734         0.000000     -1.901894     -0.906309
      2.12880      4.00401      3.79149         1.407161     -1.041179      0.174045
      3.00000      3.46526      4.05963         0.000000      3.984252      0.558219
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.002277     -0.000195


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.29761483 eV

  energy  without entropy=      -19.30921064  energy(sigma->0) =      -19.30148010

 d Force =-0.1705239E+00[-0.457E+00, 0.116E+00]  d Energy =-0.1810799E+00 0.106E-01
 d Force = 0.2715939E+01[ 0.550E+01,-0.711E-01]  d Ewald  = 0.2756444E+01-0.405E-01


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


    POTLOK:  cpu time    0.0938: real time    0.0930


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


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

 NEB: Tangent
 ----------------------------------------------
      0.03104      0.01945     -0.58185
     -0.00000      0.01748     -0.53762
     -0.03104      0.01945     -0.58185
     -0.00000     -0.05638      0.16639

 NEB: forces: par spring, perp REAL, dneb     0.047939    5.178156    0.000000
 NEB: distance to prev, next image, angle between     0.358349    0.348761  151.648533
 NEB: projections on to tangent (spring, REAL)    -0.047939   -0.008157

 stress matrix after NEB project (eV)
     -3.02213      0.00000      0.00000
      0.00000     -0.06461      1.02407
      0.00000      1.02407     -0.68551
  FORCES: max atom, RMS     4.024475    2.589189
  FORCE total and by dimension    5.178377    3.986494
  Stress total and by dimension    3.421231    3.022132
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    4.2998667788875213E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      1.67679021      1.21199006     -0.32194197
     -0.00000000      1.91790699      0.92132608
     -1.67679021      1.21199006     -0.32194197
     -0.00000000     -4.34188710     -0.59311651
 OPT: LBFGS, DeltaR:
      0.06945564      0.04146722     -0.01687410
      0.00000000     -0.04454409      0.00133207
     -0.06945564      0.04146722     -0.01687410
      0.00000000     -0.03839034     -0.17923790
 OPT: LBFGS, itr, rho:            9  0.86212191459419585     
 OPT: LBFGS, bound:            9
 OPT: LBFGS: positions in Cartesian coordinates
      3.81788268      3.97147524      3.80201559
      3.00000000      2.55255533      3.80389844
      2.18211732      3.97147524      3.80201559
      3.00000000      3.50378718      4.19621025
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.3438: real time    0.3436
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0035
     LOOP+:  cpu time    3.0938: real time    3.1352


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


    POTLOK:  cpu time    0.1250: real time    0.1231
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0433
       DOS:  cpu time    0.0000: real time    0.0007
    CHARGE:  cpu time    0.0156: real time    0.0134
    MIXING:  cpu time    0.0000: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1890

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1354822E+00  (-0.8177717E+01)
 number of electron       8.0000054 magnetization 
 augmentation part        0.2830806 magnetization 

 Broyden mixing:
  rms(total) = 0.16648E+00    rms(broyden)= 0.16351E+00
  rms(prec ) = 0.20844E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97027743
  -Hartree energ DENC   =      -308.64755571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88784172
  PAW double counting   =       569.31620962     -570.90027753
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.66917626
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43309644 eV

  energy without entropy =      -19.44469225  energy(sigma->0) =      -19.43696171


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1059
    SETDIJ:  cpu time    0.0000: real time    0.0029
     EDDAV:  cpu time    0.0469: real time    0.0484
       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    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1716

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7649875E-01  (-0.1213041E+00)
 number of electron       8.0000056 magnetization 
 augmentation part        0.3058689 magnetization 

 Broyden mixing:
  rms(total) = 0.11567E+00    rms(broyden)= 0.11531E+00
  rms(prec ) = 0.16003E+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  =        55.97027743
  -Hartree energ DENC   =      -307.12403068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.79685074
  PAW double counting   =       570.01263978     -571.56440310
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.21051366
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.50959520 eV

  energy without entropy =      -19.52119101  energy(sigma->0) =      -19.51346047


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1107
    SETDIJ:  cpu time    0.0000: real time    0.0037
     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    0.0142
    MIXING:  cpu time    0.0000: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1852

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2005444E-01  (-0.4947933E-02)
 number of electron       8.0000056 magnetization 
 augmentation part        0.3005345 magnetization 

 Broyden mixing:
  rms(total) = 0.68164E-01    rms(broyden)= 0.68153E-01
  rms(prec ) = 0.90238E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5174
  0.7535  2.2813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97027743
  -Hartree energ DENC   =      -308.09030263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84655206
  PAW double counting   =       571.27799593     -572.83607931
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.26756852
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48954076 eV

  energy without entropy =      -19.50113657  energy(sigma->0) =      -19.49340603


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




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


    POTLOK:  cpu time    0.0938: real time    0.1021
    SETDIJ:  cpu time    0.0156: real time    0.0033
     EDDAV:  cpu time    0.0625: real time    0.0597
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0135
    MIXING:  cpu time    0.0156: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1836

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2983748E-03  (-0.6952905E-02)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2948036 magnetization 

 Broyden mixing:
  rms(total) = 0.26983E-01    rms(broyden)= 0.26967E-01
  rms(prec ) = 0.39883E-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  =        55.97027743
  -Hartree energ DENC   =      -308.89015557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88167502
  PAW double counting   =       570.17834648     -571.73404163
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.50552514
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48983913 eV

  energy without entropy =      -19.50143494  energy(sigma->0) =      -19.49370440


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1063
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0312: real time    0.0330
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0131
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1605

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9770232E-03  (-0.1070027E-02)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2977538 magnetization 

 Broyden mixing:
  rms(total) = 0.80106E-02    rms(broyden)= 0.79992E-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  =        55.97027743
  -Hartree energ DENC   =      -308.36102405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85273552
  PAW double counting   =       569.37193483     -570.92058481
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.01178531
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48886211 eV

  energy without entropy =      -19.50045792  energy(sigma->0) =      -19.49272738


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1244
    SETDIJ:  cpu time    0.0000: real time    0.0044
     EDDAV:  cpu time    0.0625: real time    0.0611
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0115
    MIXING:  cpu time    0.0000: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2078

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3208290E-03  (-0.2875482E-04)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2978410 magnetization 

 Broyden mixing:
  rms(total) = 0.39117E-02    rms(broyden)= 0.39090E-02
  rms(prec ) = 0.76455E-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  =        55.97027743
  -Hartree energ DENC   =      -308.31466436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84992330
  PAW double counting   =       569.89432792     -571.44291758
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.05571393
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48918294 eV

  energy without entropy =      -19.50077875  energy(sigma->0) =      -19.49304821


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




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


    POTLOK:  cpu time    0.1250: real time    0.1235
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0397
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0156: real time    0.0101
    MIXING:  cpu time    0.0000: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1834

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6634437E-03  (-0.3016284E-04)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2981381 magnetization 

 Broyden mixing:
  rms(total) = 0.21693E-02    rms(broyden)= 0.21670E-02
  rms(prec ) = 0.47155E-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  =        55.97027743
  -Hartree energ DENC   =      -308.22596932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84446056
  PAW double counting   =       569.96839107     -571.51629175
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14029865
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48984638 eV

  energy without entropy =      -19.50144219  energy(sigma->0) =      -19.49371165


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1178
    SETDIJ:  cpu time    0.0000: real time    0.0024
     EDDAV:  cpu time    0.0312: real time    0.0338
       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    0.0082
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1710

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4314296E-03  (-0.1147053E-04)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2979502 magnetization 

 Broyden mixing:
  rms(total) = 0.99227E-03    rms(broyden)= 0.99203E-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  1.1276  1.1276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97027743
  -Hartree energ DENC   =      -308.24032970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84490422
  PAW double counting   =       569.90363535     -571.45186294
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.12648645
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49027781 eV

  energy without entropy =      -19.50187362  energy(sigma->0) =      -19.49414308


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1206
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0312: real time    0.0347
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0071
    MIXING:  cpu time    0.0000: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1714

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4389905E-03  (-0.1270168E-04)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2979192 magnetization 

 Broyden mixing:
  rms(total) = 0.43031E-03    rms(broyden)= 0.43004E-03
  rms(prec ) = 0.80780E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7759
  4.4479  2.5358  1.7420  1.4472  1.0943  1.0943  0.8813  0.9642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97027743
  -Hartree energ DENC   =      -308.22966739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84406733
  PAW double counting   =       569.83190246     -571.38027866
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13660224
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49071680 eV

  energy without entropy =      -19.50231261  energy(sigma->0) =      -19.49458207


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1259
    SETDIJ:  cpu time    0.0000: real time    0.0035
     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    0.0097
    MIXING:  cpu time    0.0156: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1994

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9695216E-04  (-0.1859522E-05)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2979286 magnetization 

 Broyden mixing:
  rms(total) = 0.24206E-03    rms(broyden)= 0.24200E-03
  rms(prec ) = 0.41767E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9730
  5.7550  2.6393  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  =        55.97027743
  -Hartree energ DENC   =      -308.22734202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84384388
  PAW double counting   =       569.86022015     -571.40860018
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13879729
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49081375 eV

  energy without entropy =      -19.50240957  energy(sigma->0) =      -19.49467902


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1365
    SETDIJ:  cpu time    0.0156: real time    0.0040
     EDDAV:  cpu time    0.0312: real time    0.0317
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0097
    MIXING:  cpu time    0.0156: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1895

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4462866E-04  (-0.1109635E-05)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2979351 magnetization 

 Broyden mixing:
  rms(total) = 0.83906E-04    rms(broyden)= 0.83879E-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  3.0690  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  =        55.97027743
  -Hartree energ DENC   =      -308.22874030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84384279
  PAW double counting   =       569.93802776     -571.48642582
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13742452
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49085838 eV

  energy without entropy =      -19.50245419  energy(sigma->0) =      -19.49472365


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




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


    POTLOK:  cpu time    0.1250: real time    0.1218
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0625: real time    0.0637
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0081
    MIXING:  cpu time    0.0000: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2020

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6612352E-05  (-0.1264930E-06)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2979360 magnetization 

 Broyden mixing:
  rms(total) = 0.33897E-04    rms(broyden)= 0.33888E-04
  rms(prec ) = 0.53236E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0849
  6.5234  3.5697  2.4527  2.4527  1.7440  1.0810  1.0810  1.2249  0.8807  0.9616
  0.9616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97027743
  -Hartree energ DENC   =      -308.22926943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84386056
  PAW double counting   =       569.92387438     -571.47226636
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13692586
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49086500 eV

  energy without entropy =      -19.50246081  energy(sigma->0) =      -19.49473027


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1312
    SETDIJ:  cpu time    0.0156: real time    0.0039
     EDDAV:  cpu time    0.0312: real time    0.0334
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1688

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7343544E-06  (-0.1077921E-07)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2979360 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.97027743
  -Hartree energ DENC   =      -308.22876126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84382920
  PAW double counting   =       569.90983124     -571.45821032
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13741630
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49086573 eV

  energy without entropy =      -19.50246154  energy(sigma->0) =      -19.49473100


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




 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    0.0103
    FORLOC:  cpu time    0.0156: real time    0.0072
    FORNL :  cpu time    0.0000: real time    0.0084
    STRESS:  cpu time    0.0469: real time    0.0574
    FORCOR:  cpu time    0.1250: real time    0.1143
    FORHAR:  cpu time    0.0312: real time    0.0354
    MIXING:  cpu time    0.0000: real time    0.0068
    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    42.39995   -58.21726    -0.00000    -0.32116    -0.00000
  Hartree   133.83074   107.35315    67.04682     0.00000    -0.01559    -0.00000
  E(xc)     -30.75668   -30.75936   -31.00416    -0.00000     0.00048    -0.00000
  Local    -275.11150  -219.61123   -99.08684    -0.00000     0.19750    -0.00000
  n-local   -21.82687   -21.76400   -23.78481    -0.00000     0.01249    -0.00000
  augment     1.18613     1.18893     1.76379    -0.00000     0.00212     0.00000
  Kinetic   119.68692   119.68082   141.77757    -0.00000     0.01776    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.51661    -0.82466    -0.81779     0.00000    -0.10639     0.00000
  in kB      -2.46342    -3.93229    -3.89956     0.00000    -0.50733     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 0.240E+02   0.612E+02 0.357E+02 -.266E+02   -.577E+01 -.330E+01 0.255E+01   0.131E-03 0.102E-03 -.113E-03
   0.152E-13 0.645E+02 0.234E+02   0.348E-15 -.709E+02 -.258E+02   0.000E+00 0.650E+01 0.245E+01   0.115E-14 -.139E-03 -.112E-03
   0.554E+02 -.323E+02 0.240E+02   -.612E+02 0.357E+02 -.266E+02   0.577E+01 -.330E+01 0.255E+01   -.131E-03 0.102E-03 -.113E-03
   0.948E-13 0.321E+00 -.494E+02   0.951E-16 -.490E+00 0.789E+02   0.000E+00 -.124E+00 -.295E+02   0.790E-14 0.429E-04 -.618E-03
 -----------------------------------------------------------------------------------------------
   -.182E-12 0.218E+00 0.220E+02   0.951E-16 0.350E-14 0.142E-13   0.000E+00 -.218E+00 -.220E+02   0.884E-14 0.107E-03 -.956E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81788      3.97148      3.80202         0.071118      0.056707     -0.033384
      3.00000      2.55256      3.80390         0.000000      0.180204      0.086875
      2.18212      3.97148      3.80202        -0.071118      0.056707     -0.033384
      3.00000      3.50379      4.19621         0.000000     -0.293618     -0.020106
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000108      0.000159


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49086573 eV

  energy  without entropy=      -19.50246154  energy(sigma->0) =      -19.49473100

 d Force = 0.1911431E+00[-0.215E-01, 0.404E+00]  d Energy = 0.1932509E+00-0.211E-02
 d Force =-0.1978314E+01[-0.444E+00,-0.351E+01]  d Ewald  =-0.2006665E+01 0.284E-01


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


    POTLOK:  cpu time    0.1094: real time    0.1085


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev 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    0.380392    0.000000
 NEB: distance to prev, next image, angle between     0.406841    0.391948  119.061135
 NEB: projections on to tangent (spring, REAL)    -0.074463   -0.026721

 stress matrix after NEB project (eV)
     -0.51661      0.00000      0.00000
      0.00000     -0.82466     -0.10639
      0.00000     -0.10639     -0.81779
  FORCES: max atom, RMS     0.297560    0.193806
  FORCE total and by dimension    0.387612    0.294418
  Stress total and by dimension    1.279991    0.824658
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    3.1873451600482688E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -1.48559846     -1.10222103      0.20734340
     -0.00000000     -2.07647001     -0.99480895
      1.48559846     -1.10222103      0.20734340
     -0.00000000      4.28091208      0.59473105
 OPT: LBFGS, DeltaR:
     -0.05332085     -0.03253804      0.01052212
      0.00000000      0.02655245     -0.00344520
      0.05332085     -0.03253804      0.01052212
      0.00000000      0.03852363      0.13658441
 OPT: LBFGS, itr, rho:           10   1.0883645509017270     
 OPT: LBFGS, bound:           10
 OPT: LBFGS: positions in Cartesian coordinates
      3.81622762      3.97078401      3.80172316
      3.00000000      2.55899916      3.80614042
      2.18377238      3.97078401      3.80172316
      3.00000000      3.49872582      4.19800584
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0625: real time    0.0606
    FEWALD:  cpu time    0.0000: real time    0.0008
    ORTHCH:  cpu time    0.0000: real time    0.0027
     LOOP+:  cpu time    2.7969: real time    2.8025


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


    POTLOK:  cpu time    0.1406: real time    0.1352
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0469: real time    0.0457
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0156: real time    0.0160
    MIXING:  cpu time    0.0156: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2054

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3157642E-06  (-0.1549624E-01)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2991922 magnetization 

 Broyden mixing:
  rms(total) = 0.10953E-01    rms(broyden)= 0.10917E-01
  rms(prec ) = 0.14289E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.58345992
  -Hartree energ DENC   =      -308.57432084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86214679
  PAW double counting   =       569.90314640     -571.45152775
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.42335348
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49086468 eV

  energy without entropy =      -19.50246049  energy(sigma->0) =      -19.49472995


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1288
    SETDIJ:  cpu time    0.0000: real time    0.0024
     EDDAV:  cpu time    0.0625: real time    0.0622
       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    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2105

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7211131E-04  (-0.1882667E-03)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2989871 magnetization 

 Broyden mixing:
  rms(total) = 0.61658E-02    rms(broyden)= 0.61614E-02
  rms(prec ) = 0.78437E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6648
  1.6648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.58345992
  -Hartree energ DENC   =      -308.69449457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86874291
  PAW double counting   =       571.20512856     -572.75509084
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.30812282
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49079257 eV

  energy without entropy =      -19.50238838  energy(sigma->0) =      -19.49465784


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1149
    SETDIJ:  cpu time    0.0156: real time    0.0032
     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    0.0098
    MIXING:  cpu time    0.0000: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1751

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5377408E-04  (-0.2973595E-04)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2987091 magnetization 

 Broyden mixing:
  rms(total) = 0.17556E-02    rms(broyden)= 0.17525E-02
  rms(prec ) = 0.21693E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5205
  1.2308  1.8102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.58345992
  -Hartree energ DENC   =      -308.75348444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87186087
  PAW double counting   =       572.38478598     -573.93585499
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.25109041
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49073879 eV

  energy without entropy =      -19.50233461  energy(sigma->0) =      -19.49460406


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




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


    POTLOK:  cpu time    0.1406: real time    0.1297
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0312: real time    0.0423
       DOS:  cpu time    0.0156: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0107
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1908

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2352876E-05  (-0.4297259E-05)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2988264 magnetization 

 Broyden mixing:
  rms(total) = 0.84942E-03    rms(broyden)= 0.84915E-03
  rms(prec ) = 0.97583E-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  =        56.58345992
  -Hartree energ DENC   =      -308.72774557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87043186
  PAW double counting   =       572.51306341     -574.06390068
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.27563437
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49074115 eV

  energy without entropy =      -19.50233696  energy(sigma->0) =      -19.49460642


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1229
    SETDIJ:  cpu time    0.0156: real time    0.0045
     EDDAV:  cpu time    0.0469: real time    0.0465
       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    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1911

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1576300E-05  (-0.2204001E-06)
 number of electron       8.0000056 magnetization 
 augmentation part        0.2988071 magnetization 

 Broyden mixing:
  rms(total) = 0.30028E-03    rms(broyden)= 0.30025E-03
  rms(prec ) = 0.42146E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6052
  2.4997  1.6151  1.2788  1.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.58345992
  -Hartree energ DENC   =      -308.73240124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87067199
  PAW double counting   =       572.76100661     -574.31201774
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.27104655
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49074272 eV

  energy without entropy =      -19.50233853  energy(sigma->0) =      -19.49460799


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1300
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0312: real time    0.0374
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1711

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8782415E-06  (-0.8174189E-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  =        56.58345992
  -Hartree energ DENC   =      -308.72985973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87052290
  PAW double counting   =       572.82119567     -574.37222061
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.27342604
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49074360 eV

  energy without entropy =      -19.50233941  energy(sigma->0) =      -19.49460887


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




 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    0.0156: real time    0.0120
    FORLOC:  cpu time    0.0156: real time    0.0097
    FORNL :  cpu time    0.0156: real time    0.0098
    STRESS:  cpu time    0.0469: real time    0.0553
    FORCOR:  cpu time    0.1250: real time    0.1163
    FORHAR:  cpu time    0.0469: real time    0.0407
    MIXING:  cpu time    0.0000: real time    0.0035
    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      71.08265    43.27868   -57.77789    -0.00000    -0.13169     0.00000
  Hartree   133.92563   107.50304    67.29949     0.00000    -0.08560    -0.00000
  E(xc)     -30.78747   -30.78718   -31.03046     0.00000    -0.00108    -0.00000
  Local    -274.77300  -220.30089   -99.71230     0.00000     0.21853     0.00000
  n-local   -21.86169   -21.87088   -23.84326    -0.00000    -0.01904    -0.00000
  augment     1.19129     1.18791     1.76394    -0.00000     0.00188     0.00000
  Kinetic   119.97849   119.82882   141.82412     0.00000     0.10051     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.55702    -0.47342    -0.78926     0.00000     0.08351     0.00000
  in kB      -2.65608    -2.25746    -3.76350     0.00000     0.39820     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 0.240E+02   0.610E+02 0.359E+02 -.266E+02   -.572E+01 -.331E+01 0.255E+01   -.146E-03 -.183E-04 -.105E-03
   0.161E-13 0.652E+02 0.239E+02   0.496E-15 -.722E+02 -.266E+02   0.000E+00 0.672E+01 0.257E+01   0.180E-14 0.223E-03 -.841E-04
   0.552E+02 -.325E+02 0.240E+02   -.610E+02 0.359E+02 -.266E+02   0.572E+01 -.331E+01 0.255E+01   0.146E-03 -.183E-04 -.105E-03
   0.933E-13 -.234E+00 -.500E+02   -.701E-14 0.453E+00 0.798E+02   0.000E+00 -.174E-01 -.297E+02   0.116E-13 -.432E-03 -.699E-03
 -----------------------------------------------------------------------------------------------
   0.683E-12 -.786E-01 0.220E+02   0.951E-16 0.350E-14 0.000E+00   0.000E+00 0.793E-01 -.220E+02   0.131E-13 -.246E-03 -.992E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81623      3.97078      3.80172         0.047066      0.019202      0.007273
      3.00000      2.55900      3.80614         0.000000     -0.239812     -0.078072
      2.18377      3.97078      3.80172        -0.047066      0.019202      0.007273
      3.00000      3.49873      4.19801         0.000000      0.201407      0.063525
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000438     -0.000076


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49074360 eV

  energy  without entropy=      -19.50233941  energy(sigma->0) =      -19.49460887

 d Force =-0.1502829E-03[-0.281E-02, 0.251E-02]  d Energy =-0.1221281E-03-0.282E-04
 d Force =-0.6132191E+00[-0.620E+00,-0.607E+00]  d Ewald  =-0.6131825E+00-0.366E-04


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


    POTLOK:  cpu time    0.1094: real time    0.1096


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.13492     -0.07770     -0.48370
     -0.00000      0.16295     -0.47292
      0.13492     -0.07770     -0.48370
     -0.00000     -0.00755      0.48304

 NEB: forces: par spring, perp REAL, dneb     0.081075    0.336839    0.000000
 NEB: distance to prev, next image, angle between     0.409919    0.393704  118.145429
 NEB: projections on to tangent (spring, REAL)    -0.081075    0.004288

 stress matrix after NEB project (eV)
     -0.55702      0.00000      0.00000
      0.00000     -0.47342      0.08351
      0.00000      0.08351     -0.78926
  FORCES: max atom, RMS     0.256507    0.173229
  FORCE total and by dimension    0.346459    0.253721
  Stress total and by dimension    1.082257    0.789262
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    6.9610199093156078E-003
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.01861850      0.03443370     -0.05871444
     -0.00000000      0.42760215      0.14758894
     -0.01861850      0.03443370     -0.05871444
     -0.00000000     -0.49646955     -0.06542301
 OPT: LBFGS, DeltaR:
     -0.00165506     -0.00069123     -0.00029243
      0.00000000      0.00644383      0.00224198
      0.00165506     -0.00069123     -0.00029243
      0.00000000     -0.00506136      0.00179559
 OPT: LBFGS, itr, rho:           11   58.692296407894993     
 OPT: LBFGS, bound:           11
 OPT: LBFGS: positions in Cartesian coordinates
      3.82110834      3.97348907      3.80216525
      3.00000000      2.55173558      3.80579298
      2.17889166      3.97348907      3.80216525
      3.00000000      3.50057929      4.18621650
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0469: real time    0.0463
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0025
     LOOP+:  cpu time    1.5625: real time    1.5564


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


    POTLOK:  cpu time    0.1250: real time    0.1296
    SETDIJ:  cpu time    0.0156: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0451
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0000: real time    0.0133
    MIXING:  cpu time    0.0156: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1991

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3508886E-03  (-0.5780697E-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  =        56.20802930
  -Hartree energ DENC   =      -308.42625412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85215930
  PAW double counting   =       572.82532518     -574.37634499
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18359256
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49109361 eV

  energy without entropy =      -19.50268942  energy(sigma->0) =      -19.49495888


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1262
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0312: real time    0.0334
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0106
    MIXING:  cpu time    0.0000: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1791

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1413815E-03  (-0.3255937E-03)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2994541 magnetization 

 Broyden mixing:
  rms(total) = 0.78772E-02    rms(broyden)= 0.78545E-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  =        56.20802930
  -Hartree energ DENC   =      -308.43269756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85311530
  PAW double counting   =       572.54654142     -574.09848395
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17732379
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49123499 eV

  energy without entropy =      -19.50283080  energy(sigma->0) =      -19.49510026


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1329
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0625: real time    0.0564
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0142
    MIXING:  cpu time    0.0156: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2118

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2499990E-04  (-0.2230742E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2996885 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  =        56.20802930
  -Hartree energ DENC   =      -308.40969015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85284635
  PAW double counting   =       572.12555153     -573.67809056
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19944073
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49120999 eV

  energy without entropy =      -19.50280580  energy(sigma->0) =      -19.49507526


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




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


    POTLOK:  cpu time    0.1250: real time    0.1281
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0451
       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    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1920

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8325661E-05  (-0.3903079E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2996541 magnetization 

 Broyden mixing:
  rms(total) = 0.76348E-03    rms(broyden)= 0.76314E-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  =        56.20802930
  -Hartree energ DENC   =      -308.43218123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85456745
  PAW double counting   =       571.99932030     -573.55254550
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17799291
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49121832 eV

  energy without entropy =      -19.50281413  energy(sigma->0) =      -19.49508359


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1252
    SETDIJ:  cpu time    0.0000: real time    0.0034
     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    0.0128
    MIXING:  cpu time    0.0000: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1856

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5131524E-05  (-0.7309471E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2995860 magnetization 

 Broyden mixing:
  rms(total) = 0.33622E-03    rms(broyden)= 0.33559E-03
  rms(prec ) = 0.69523E-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  =        56.20802930
  -Hartree energ DENC   =      -308.44595808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85537560
  PAW double counting   =       571.97972879     -573.53311720
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16486614
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49122345 eV

  energy without entropy =      -19.50281926  energy(sigma->0) =      -19.49508872


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1091
    SETDIJ:  cpu time    0.0000: real time    0.0024
     EDDAV:  cpu time    0.0312: real time    0.0302
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0084
    MIXING:  cpu time    0.0000: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1536

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9825058E-05  (-0.2160745E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2996161 magnetization 

 Broyden mixing:
  rms(total) = 0.21799E-03    rms(broyden)= 0.21796E-03
  rms(prec ) = 0.43277E-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  =        56.20802930
  -Hartree energ DENC   =      -308.44291476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85523890
  PAW double counting   =       571.92037721     -573.47366344
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16788475
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49123328 eV

  energy without entropy =      -19.50282909  energy(sigma->0) =      -19.49509855


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1109
    SETDIJ:  cpu time    0.0000: real time    0.0024
     EDDAV:  cpu time    0.0312: real time    0.0340
       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    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1660

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7275572E-05  (-0.1952725E-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  =        56.20802930
  -Hartree energ DENC   =      -308.44994831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85560290
  PAW double counting   =       571.93183259     -573.48516091
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16118040
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49124055 eV

  energy without entropy =      -19.50283636  energy(sigma->0) =      -19.49510582


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1002
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0312: real time    0.0291
       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    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1513

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6124643E-05  (-0.8415603E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2995920 magnetization 

 Broyden mixing:
  rms(total) = 0.74346E-04    rms(broyden)= 0.74337E-04
  rms(prec ) = 0.13612E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7864
  3.8062  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  =        56.20802930
  -Hartree energ DENC   =      -308.44970763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85558678
  PAW double counting   =       571.94033851     -573.49366741
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16141049
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49124668 eV

  energy without entropy =      -19.50284249  energy(sigma->0) =      -19.49511195


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1191
    SETDIJ:  cpu time    0.0000: real time    0.0035
     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    0.0083
    MIXING:  cpu time    0.0000: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1729

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2530329E-05  (-0.3517006E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2995984 magnetization 

 Broyden mixing:
  rms(total) = 0.24767E-04    rms(broyden)= 0.24728E-04
  rms(prec ) = 0.53286E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9243
  4.9570  2.5487  2.0194  1.5945  1.0335  1.0335  0.9526  1.2555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.20802930
  -Hartree energ DENC   =      -308.44868447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85554008
  PAW double counting   =       571.94396204     -573.49728869
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16239174
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49124921 eV

  energy without entropy =      -19.50284502  energy(sigma->0) =      -19.49511448


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1170
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0312: real time    0.0354
       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    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1736

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1120188E-05  (-0.1188208E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2995970 magnetization 

 Broyden mixing:
  rms(total) = 0.14094E-04    rms(broyden)= 0.14089E-04
  rms(prec ) = 0.25790E-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  =        56.20802930
  -Hartree energ DENC   =      -308.44845816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85553586
  PAW double counting   =       571.94841875     -573.50175059
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16260977
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49125033 eV

  energy without entropy =      -19.50284614  energy(sigma->0) =      -19.49511560


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1153
    SETDIJ:  cpu time    0.0156: real time    0.0036
     EDDAV:  cpu time    0.0312: real time    0.0387
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1578

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2723195E-06  (-0.3661622E-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  =        56.20802930
  -Hartree energ DENC   =      -308.44785710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85550773
  PAW double counting   =       571.94771845     -573.50104520
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16318806
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49125060 eV

  energy without entropy =      -19.50284641  energy(sigma->0) =      -19.49511587


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




 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    0.0000: real time    0.0073
    FORLOC:  cpu time    0.0000: real time    0.0095
    FORNL :  cpu time    0.0156: real time    0.0068
    STRESS:  cpu time    0.0625: real time    0.0685
    FORCOR:  cpu time    0.1094: real time    0.1071
    FORHAR:  cpu time    0.0469: real time    0.0405
    MIXING:  cpu time    0.0000: 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      72.19653    43.81153   -59.80006    -0.00000    -0.21324     0.00000
  Hartree   134.05333   107.61055    66.78420     0.00000    -0.06172    -0.00000
  E(xc)     -30.76619   -30.76699   -31.02386    -0.00000    -0.00056     0.00000
  Local    -275.68222  -220.83399   -97.64948    -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   119.57475   119.47888   142.31016    -0.00000     0.07401    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.63170    -0.69180    -0.77678     0.00000     0.01331     0.00000
  in kB      -3.01220    -3.29876    -3.70400     0.00000     0.06346     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 0.233E+02   0.612E+02 0.359E+02 -.258E+02   -.577E+01 -.332E+01 0.246E+01   0.198E-04 0.647E-05 -.243E-04
   0.144E-13 0.652E+02 0.230E+02   0.519E-15 -.719E+02 -.255E+02   0.000E+00 0.667E+01 0.244E+01   0.170E-14 -.232E-04 -.211E-04
   0.555E+02 -.326E+02 0.233E+02   -.612E+02 0.359E+02 -.258E+02   0.577E+01 -.332E+01 0.246E+01   -.198E-04 0.647E-05 -.243E-04
   0.958E-13 -.315E-01 -.481E+02   0.720E-14 0.106E+00 0.771E+02   0.000E+00 -.562E-01 -.290E+02   0.933E-14 0.545E-05 -.156E-03
 -----------------------------------------------------------------------------------------------
   0.202E-12 0.297E-01 0.216E+02   0.951E-16 0.350E-14 0.000E+00   0.000E+00 -.296E-01 -.216E+02   0.106E-13 -.482E-05 -.226E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.82111      3.97349      3.80217         0.000619      0.001232     -0.028850
      3.00000      2.55174      3.80579         0.000000     -0.020755     -0.037519
      2.17889      3.97349      3.80217        -0.000619      0.001232     -0.028850
      3.00000      3.50058      4.18622         0.000000      0.018292      0.095219
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000127      0.000465


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49125060 eV

  energy  without entropy=      -19.50284641  energy(sigma->0) =      -19.49511587

 d Force = 0.5127357E-03[-0.938E-03, 0.196E-02]  d Energy = 0.5069972E-03 0.574E-05
 d Force = 0.3754025E+00[ 0.391E+00, 0.359E+00]  d Ewald  = 0.3754306E+00-0.281E-04


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


    POTLOK:  cpu time    0.1094: real time    0.1054


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.12585     -0.07296     -0.49334
     -0.00000      0.14396     -0.48429
      0.12585     -0.07296     -0.49334
     -0.00000      0.00196      0.46437

 NEB: forces: par spring, perp REAL, dneb     0.064222    0.072391    0.000000
 NEB: distance to prev, next image, angle between     0.401011    0.388166  121.703641
 NEB: projections on to tangent (spring, REAL)    -0.064222    0.087565

 stress matrix after NEB project (eV)
     -0.63170      0.00000      0.00000
      0.00000     -0.69180      0.01331
      0.00000      0.01331     -0.77678
  FORCES: max atom, RMS     0.055774    0.048386
  FORCE total and by dimension    0.096773    0.046033
  Stress total and by dimension    1.217118    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:
      0.03886332      0.01352821      0.00253022
     -0.00000000     -0.21111404     -0.07369268
     -0.03886332      0.01352821      0.00253022
     -0.00000000      0.18405762     -0.00244183
 OPT: LBFGS, DeltaR:
      0.00488072      0.00270506      0.00044208
      0.00000000     -0.00726358     -0.00034744
     -0.00488072      0.00270506      0.00044208
      0.00000000      0.00185347     -0.01178935
 OPT: LBFGS, itr, rho:           12   179.02429622953895     
 OPT: LBFGS, bound:           12
 OPT: LBFGS: positions in Cartesian coordinates
      3.82205268      3.97411654      3.80478440
      3.00000000      2.55028496      3.80809950
      2.17794732      3.97411654      3.80478440
      3.00000000      3.50077495      4.18791180
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0378
    FEWALD:  cpu time    0.0000: real time    0.0008
    ORTHCH:  cpu time    0.0156: real time    0.0037
     LOOP+:  cpu time    2.3438: real time    2.3424


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


    POTLOK:  cpu time    0.1250: real time    0.1380
    SETDIJ:  cpu time    0.0156: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0437
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0000: real time    0.0130
    MIXING:  cpu time    0.0156: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2030

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1362697E-03  (-0.2576747E-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  =        56.00636047
  -Hartree energ DENC   =      -308.35039834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85063527
  PAW double counting   =       571.94606945     -573.49939554
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.05396964
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49111406 eV

  energy without entropy =      -19.50270987  energy(sigma->0) =      -19.49497933


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1265
    SETDIJ:  cpu time    0.0000: real time    0.0045
     EDDAV:  cpu time    0.0469: real time    0.0424
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0138
    MIXING:  cpu time    0.0000: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1924

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2659523E-04  (-0.4218573E-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  =        56.00636047
  -Hartree energ DENC   =      -308.30759544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84814989
  PAW double counting   =       571.51261101     -573.06553902
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.09471183
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49114065 eV

  energy without entropy =      -19.50273646  energy(sigma->0) =      -19.49500592


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1308
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0443
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0121
    MIXING:  cpu time    0.0156: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1942

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1236295E-05  (-0.1456015E-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  =        56.00636047
  -Hartree energ DENC   =      -308.28941535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84705906
  PAW double counting   =       571.24862531     -572.80129236
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11206083
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49113942 eV

  energy without entropy =      -19.50273523  energy(sigma->0) =      -19.49500469


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1194
    SETDIJ:  cpu time    0.0000: real time    0.0023
     EDDAV:  cpu time    0.0469: real time    0.0435
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1653

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7175248E-06  (-0.3869316E-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  =        56.00636047
  -Hartree energ DENC   =      -308.28735213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84688656
  PAW double counting   =       571.08853090     -572.64112423
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11402598
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49114013 eV

  energy without entropy =      -19.50273594  energy(sigma->0) =      -19.49500540


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




 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    0.0101
    FORLOC:  cpu time    0.0156: real time    0.0100
    FORNL :  cpu time    0.0000: real time    0.0093
    STRESS:  cpu time    0.0625: real time    0.0564
    FORCOR:  cpu time    0.1094: real time    0.1237
    FORHAR:  cpu time    0.0469: real time    0.0425
    MIXING:  cpu time    0.0000: real time    0.0047
    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      72.22727    43.78148   -60.00241    -0.00000    -0.22035    -0.00000
  Hartree   134.01727   107.57979    66.68935     0.00000    -0.05766    -0.00000
  E(xc)     -30.75656   -30.75739   -31.01569    -0.00000    -0.00047    -0.00000
  Local    -275.66564  -220.79079   -97.38790     0.00000     0.21710     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   142.31250     0.00000     0.06841     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.67239    -0.75687    -0.78474     0.00000     0.00356     0.00000
  in kB      -3.20619    -3.60906    -3.74193     0.00000     0.01698     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 0.232E+02   0.612E+02 0.359E+02 -.257E+02   -.576E+01 -.332E+01 0.245E+01   0.177E-03 0.226E-03 0.275E-03
   0.156E-13 0.651E+02 0.229E+02   0.723E-16 -.717E+02 -.254E+02   0.000E+00 0.665E+01 0.242E+01   0.482E-15 -.203E-03 0.217E-03
   0.554E+02 -.325E+02 0.232E+02   -.612E+02 0.359E+02 -.257E+02   0.576E+01 -.332E+01 0.245E+01   -.177E-03 0.226E-03 0.275E-03
   0.949E-13 0.174E-01 -.478E+02   0.143E-13 0.280E-01 0.767E+02   0.000E+00 -.559E-01 -.289E+02   -.522E-15 0.142E-02 0.420E-02
 -----------------------------------------------------------------------------------------------
   0.550E-12 0.407E-01 0.216E+02   0.951E-16 0.106E-13 0.000E+00   0.000E+00 -.427E-01 -.216E+02   -.954E-15 0.167E-02 0.496E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.82205      3.97412      3.80478        -0.025679     -0.013546     -0.024007
      3.00000      2.55028      3.80810         0.000000      0.036057     -0.021934
      2.17795      3.97412      3.80478         0.025679     -0.013546     -0.024007
      3.00000      3.50077      4.18791         0.000000     -0.008966      0.069949
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000338     -0.001464


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49114013 eV

  energy  without entropy=      -19.50273594  energy(sigma->0) =      -19.49500540

 d Force =-0.1085802E-03[-0.177E-03,-0.398E-04]  d Energy =-0.1104655E-03 0.189E-05
 d Force = 0.2016688E+00[ 0.202E+00, 0.202E+00]  d Ewald  = 0.2016688E+00-0.668E-07


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


    POTLOK:  cpu time    0.1094: real time    0.1040


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


 NEB: the previous image is higher in energy: T
 NEB: the next image is higher in energy    : F
 NEB: only prev 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    0.055811    0.000000
 NEB: distance to prev, next image, angle between     0.397097    0.392834  121.427033
 NEB: projections on to tangent (spring, REAL)    -0.021313    0.080486

 stress matrix after NEB project (eV)
     -0.67239      0.00000      0.00000
      0.00000     -0.75687      0.00356
      0.00000      0.00356     -0.78474
  FORCES: max atom, RMS     0.034977    0.029871
  FORCE total and by dimension    0.059742    0.027261
  Stress total and by dimension    1.280936    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:
      0.03295182      0.01866683      0.01999489
     -0.00000000     -0.06452190      0.00872981
     -0.03295182      0.01866683      0.01999489
     -0.00000000      0.02718825      0.00295788
 OPT: LBFGS, DeltaR:
      0.00094434      0.00062748      0.00261915
      0.00000000     -0.00145061      0.00230652
     -0.00094434      0.00062748      0.00261915
      0.00000000      0.00019566      0.00169530
 OPT: LBFGS, itr, rho:           13   1233.6019168714633     
 OPT: LBFGS, bound:           13
 OPT: LBFGS: positions in Cartesian coordinates
      3.82079231      3.97355373      3.80931365
      3.00000000      2.55126384      3.81187094
      2.17920769      3.97355373      3.80931365
      3.00000000      3.50092170      4.19843172
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0448
    FEWALD:  cpu time    0.0000: real time    0.0008
    ORTHCH:  cpu time    0.0000: real time    0.0030
     LOOP+:  cpu time    1.1406: real time    1.1700


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


    POTLOK:  cpu time    0.1406: real time    0.1401
    SETDIJ:  cpu time    0.0000: real time    0.0024
     EDDAV:  cpu time    0.0312: real time    0.0386
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0143
    MIXING:  cpu time    0.0000: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1991

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2275059E-03  (-0.5146360E-01)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2977946 magnetization 

 Broyden mixing:
  rms(total) = 0.13370E-01    rms(broyden)= 0.13135E-01
  rms(prec ) = 0.16067E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.78857747
  -Hartree energ DENC   =      -308.25067313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84697711
  PAW double counting   =       570.99890046     -572.55147411
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.93325900
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49136692 eV

  energy without entropy =      -19.50296273  energy(sigma->0) =      -19.49523219


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1356
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0449
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0136
    MIXING:  cpu time    0.0156: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2016

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1017205E-03  (-0.3304166E-03)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2983775 magnetization 

 Broyden mixing:
  rms(total) = 0.73829E-02    rms(broyden)= 0.73624E-02
  rms(prec ) = 0.92963E-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  =        55.78857747
  -Hartree energ DENC   =      -308.13378497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83993819
  PAW double counting   =       570.04364189     -571.59431633
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.04510918
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49146864 eV

  energy without entropy =      -19.50306445  energy(sigma->0) =      -19.49533391


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1282
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0312: real time    0.0440
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0312: real time    0.0114
    MIXING:  cpu time    0.0000: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1908

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2140989E-04  (-0.1281120E-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 ) = 0.42911E-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  =        55.78857747
  -Hartree energ DENC   =      -308.13297179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83919781
  PAW double counting   =       569.84529878     -571.39547012
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.04566367
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49144723 eV

  energy without entropy =      -19.50304304  energy(sigma->0) =      -19.49531250


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1191
    SETDIJ:  cpu time    0.0156: real time    0.0039
     EDDAV:  cpu time    0.0156: real time    0.0328
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0070
    MIXING:  cpu time    0.0000: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1668

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2039385E-04  (-0.7158256E-05)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2982004 magnetization 

 Broyden mixing:
  rms(total) = 0.63497E-03    rms(broyden)= 0.63472E-03
  rms(prec ) = 0.89221E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5399
  2.4066  1.0925  1.1206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.78857747
  -Hartree energ DENC   =      -308.10965451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83734326
  PAW double counting   =       569.59027154     -571.13968324
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.06790643
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49146763 eV

  energy without entropy =      -19.50306344  energy(sigma->0) =      -19.49533290


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1387
    SETDIJ:  cpu time    0.0156: real time    0.0041
     EDDAV:  cpu time    0.0625: real time    0.0737
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0122
    MIXING:  cpu time    0.0000: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2348

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1739596E-05  (-0.9481736E-06)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2982623 magnetization 

 Broyden mixing:
  rms(total) = 0.35786E-03    rms(broyden)= 0.35687E-03
  rms(prec ) = 0.46717E-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  =        55.78857747
  -Hartree energ DENC   =      -308.10009378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83683975
  PAW double counting   =       569.49200509     -571.04126797
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07711421
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49146937 eV

  energy without entropy =      -19.50306518  energy(sigma->0) =      -19.49533464


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1157
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0312: real time    0.0342
       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    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1674

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1313347E-05  (-0.4068885E-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  =        55.78857747
  -Hartree energ DENC   =      -308.10068143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83686958
  PAW double counting   =       569.47658426     -571.02589078
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07651405
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49147068 eV

  energy without entropy =      -19.50306649  energy(sigma->0) =      -19.49533595


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1098
    SETDIJ:  cpu time    0.0000: real time    0.0046
     EDDAV:  cpu time    0.0469: real time    0.0378
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0102
    MIXING:  cpu time    0.0156: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1689

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1506634E-05  (-0.2801671E-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 ) = 0.11447E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6120
  2.4236  2.4236  1.4396  1.4396  0.9729  0.9729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.78857747
  -Hartree energ DENC   =      -308.09765075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83673455
  PAW double counting   =       569.44993355     -570.99924502
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07940627
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49147219 eV

  energy without entropy =      -19.50306800  energy(sigma->0) =      -19.49533746


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1071
    SETDIJ:  cpu time    0.0000: real time    0.0030
     EDDAV:  cpu time    0.0312: real time    0.0333
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0127
    MIXING:  cpu time    0.0000: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1637

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1760535E-05  (-0.2135659E-07)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2982573 magnetization 

 Broyden mixing:
  rms(total) = 0.38630E-04    rms(broyden)= 0.38624E-04
  rms(prec ) = 0.68789E-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  =        55.78857747
  -Hartree energ DENC   =      -308.09533021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83665604
  PAW double counting   =       569.44745711     -570.99677327
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08164537
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49147395 eV

  energy without entropy =      -19.50306976  energy(sigma->0) =      -19.49533922


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1143
    SETDIJ:  cpu time    0.0156: real time    0.0027
     EDDAV:  cpu time    0.0312: real time    0.0298
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1471

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6641887E-06  (-0.6186641E-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  =        55.78857747
  -Hartree energ DENC   =      -308.09480490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83663937
  PAW double counting   =       569.44672299     -570.99603655
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08215726
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49147461 eV

  energy without entropy =      -19.50307042  energy(sigma->0) =      -19.49533988


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




 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    0.0156: real time    0.0092
    FORLOC:  cpu time    0.0000: real time    0.0085
    FORNL :  cpu time    0.0156: real time    0.0080
    STRESS:  cpu time    0.0469: real time    0.0526
    FORCOR:  cpu time    0.1094: real time    0.1096
    FORHAR:  cpu time    0.0312: real time    0.0346
    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      71.70628    43.20332   -59.12105    -0.00000    -0.21002    -0.00000
  Hartree   133.85454   107.42713    66.81297     0.00000    -0.04934    -0.00000
  E(xc)     -30.74785   -30.74863   -31.00069    -0.00000    -0.00031    -0.00000
  Local    -275.12168  -220.23073   -98.15994    -0.00000     0.19644    -0.00000
  n-local   -21.81020   -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   119.46173   141.98971    -0.00000     0.05518    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.68322    -0.79782    -0.81398     0.00000    -0.00867     0.00000
  in kB      -3.25787    -3.80431    -3.88135     0.00000    -0.04132     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 0.235E+02   0.610E+02 0.357E+02 -.260E+02   -.573E+01 -.330E+01 0.248E+01   0.557E-05 -.288E-05 -.453E-04
   0.149E-13 0.649E+02 0.233E+02   0.430E-15 -.714E+02 -.257E+02   0.000E+00 0.659E+01 0.245E+01   0.107E-14 0.337E-05 -.430E-04
   0.553E+02 -.325E+02 0.235E+02   -.610E+02 0.357E+02 -.260E+02   0.573E+01 -.330E+01 0.248E+01   -.557E-05 -.288E-05 -.453E-04
   0.946E-13 0.940E-01 -.485E+02   0.720E-14 -.874E-01 0.777E+02   0.000E+00 -.468E-01 -.292E+02   0.607E-14 -.598E-04 -.318E-03
 -----------------------------------------------------------------------------------------------
   -.310E-12 0.521E-01 0.218E+02   0.951E-16 0.350E-14 0.000E+00   0.000E+00 -.520E-01 -.218E+02   0.707E-14 -.622E-04 -.452E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.82079      3.97355      3.80931        -0.033036     -0.018065     -0.001942
      3.00000      2.55126      3.81187         0.000000      0.076426      0.012887
      2.17921      3.97355      3.80931         0.033036     -0.018065     -0.001942
      3.00000      3.50092      4.19843         0.000000     -0.040296     -0.009003
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000049     -0.000914


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49147461 eV

  energy  without entropy=      -19.50307042  energy(sigma->0) =      -19.49533988

 d Force = 0.3292124E-03[ 0.109E-03, 0.550E-03]  d Energy = 0.3344771E-03-0.526E-05
 d Force = 0.2177761E+00[ 0.221E+00, 0.214E+00]  d Ewald  = 0.2177830E+00-0.689E-05


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


    POTLOK:  cpu time    0.1094: real time    0.1244


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.12381     -0.07082     -0.48134
     -0.00000      0.13978     -0.47488
      0.12381     -0.07082     -0.48134
     -0.00000      0.00187      0.50089

 NEB: forces: par spring, perp REAL, dneb     0.041067    0.101963    0.000000
 NEB: distance to prev, next image, angle between     0.396161    0.404374  118.708423
 NEB: projections on to tangent (spring, REAL)     0.041067    0.012587

 stress matrix after NEB project (eV)
     -0.68322      0.00000      0.00000
      0.00000     -0.79782     -0.00867
      0.00000     -0.00867     -0.81398
  FORCES: max atom, RMS     0.080409    0.054961
  FORCE total and by dimension    0.109922    0.080407
  Stress total and by dimension    1.328916    0.813976
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.14561048341208158     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.02333105      0.01372157      0.04168826
     -0.00000000     -0.05849192      0.02789847
     -0.02333105      0.01372157      0.04168826
     -0.00000000      0.03104877      0.01651380
 OPT: LBFGS, DeltaR:
     -0.00126036     -0.00056282      0.00452926
      0.00000000      0.00097888      0.00377144
      0.00126036     -0.00056282      0.00452926
      0.00000000      0.00014675      0.01051992
 OPT: LBFGS, itr, rho:           14   846.94899956409574     
 OPT: LBFGS, bound:           14
 OPT: LBFGS: positions in Cartesian coordinates
      3.81831583      3.97220469      3.81121423
      3.00000000      2.55416729      3.81304201
      2.18168417      3.97220469      3.81121423
      3.00000000      3.50071633      4.20841328
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0355
    FEWALD:  cpu time    0.0000: real time    0.0003
    ORTHCH:  cpu time    0.0000: real time    0.0032
     LOOP+:  cpu time    2.0156: real time    2.0382


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


    POTLOK:  cpu time    0.1406: real time    0.1508
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0312: real time    0.0457
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0149
    MIXING:  cpu time    0.0156: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2228

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1508655E-03  (-0.4198873E-01)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2967790 magnetization 

 Broyden mixing:
  rms(total) = 0.11441E-01    rms(broyden)= 0.11217E-01
  rms(prec ) = 0.13799E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73988735
  -Hartree energ DENC   =      -308.14967001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84159998
  PAW double counting   =       569.44832355     -570.99763100
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.98341723
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49132308 eV

  energy without entropy =      -19.50291889  energy(sigma->0) =      -19.49518835


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1548
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0502
       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    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2284

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1347170E-03  (-0.3042485E-03)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2973161 magnetization 

 Broyden mixing:
  rms(total) = 0.64866E-02    rms(broyden)= 0.64672E-02
  rms(prec ) = 0.82896E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2538
  1.2538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73988735
  -Hartree energ DENC   =      -308.05942693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83606006
  PAW double counting   =       569.18767893     -570.73522276
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07001872
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49145780 eV

  energy without entropy =      -19.50305361  energy(sigma->0) =      -19.49532307


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1496
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0693
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0120
    MIXING:  cpu time    0.0156: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2396

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3166084E-04  (-0.9663868E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2971837 magnetization 

 Broyden mixing:
  rms(total) = 0.32996E-02    rms(broyden)= 0.32983E-02
  rms(prec ) = 0.41456E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6685
  0.9114  2.4256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73988735
  -Hartree energ DENC   =      -308.06898450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83591558
  PAW double counting   =       569.01330561     -570.56037436
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.06076009
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49142614 eV

  energy without entropy =      -19.50302195  energy(sigma->0) =      -19.49529141


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1554
    SETDIJ:  cpu time    0.0156: real time    0.0039
     EDDAV:  cpu time    0.0469: real time    0.0515
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0178
    MIXING:  cpu time    0.0156: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2356

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1259835E-04  (-0.7401775E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2971139 magnetization 

 Broyden mixing:
  rms(total) = 0.64023E-03    rms(broyden)= 0.64006E-03
  rms(prec ) = 0.10022E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5895
  2.3748  0.9933  1.4004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73988735
  -Hartree energ DENC   =      -308.05287632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83432945
  PAW double counting   =       568.66184513     -570.20809203
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07611659
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49143874 eV

  energy without entropy =      -19.50303455  energy(sigma->0) =      -19.49530401


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1346
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0469: real time    0.0413
       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    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1982

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3773671E-05  (-0.1270181E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2972025 magnetization 

 Broyden mixing:
  rms(total) = 0.32561E-03    rms(broyden)= 0.32470E-03
  rms(prec ) = 0.52074E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3545
  2.4296  1.1265  1.1265  0.7353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73988735
  -Hartree energ DENC   =      -308.03887850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83359498
  PAW double counting   =       568.57775434     -570.12381732
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08956764
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49144251 eV

  energy without entropy =      -19.50303832  energy(sigma->0) =      -19.49530778


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1190
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0312: real time    0.0350
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0093
    MIXING:  cpu time    0.0000: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1711

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1788900E-05  (-0.5613159E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2971879 magnetization 

 Broyden mixing:
  rms(total) = 0.20466E-03    rms(broyden)= 0.20464E-03
  rms(prec ) = 0.37122E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6707
  2.5951  2.5951  0.9519  1.1057  1.1057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73988735
  -Hartree energ DENC   =      -308.04066534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83367422
  PAW double counting   =       568.56562564     -570.11172389
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08782656
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49144430 eV

  energy without entropy =      -19.50304011  energy(sigma->0) =      -19.49530957


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1171
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0469: real time    0.0450
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0131
    MIXING:  cpu time    0.0000: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1863

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6701752E-05  (-0.9727578E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2971891 magnetization 

 Broyden mixing:
  rms(total) = 0.10383E-03    rms(broyden)= 0.10380E-03
  rms(prec ) = 0.18755E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4775
  2.4893  1.9551  1.4034  0.9383  1.0394  1.0394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73988735
  -Hartree energ DENC   =      -308.03836119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83355488
  PAW double counting   =       568.50613598     -570.05226434
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08998796
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49145100 eV

  energy without entropy =      -19.50304681  energy(sigma->0) =      -19.49531627


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1441
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0781: real time    0.0626
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2101

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8204605E-06  (-0.7163964E-08)
 number of electron       8.0000050 magnetization 
 augmentation part        0.2971891 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.73988735
  -Hartree energ DENC   =      -308.03821513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83354657
  PAW double counting   =       568.51544370     -570.06156920
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.09012939
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49145182 eV

  energy without entropy =      -19.50304763  energy(sigma->0) =      -19.49531709


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9010       2 -42.8886       3 -42.9010       4 -72.5554



 E-fermi :  -5.7295     XC(G=0):  -1.6690     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8432      2.00000
      2     -10.9024      2.00000
      3     -10.9016      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    0.0000: real time    0.0119
    FORLOC:  cpu time    0.0156: real time    0.0096
    FORNL :  cpu time    0.0156: real time    0.0102
    STRESS:  cpu time    0.0625: real time    0.0699
    FORCOR:  cpu time    0.1406: real time    0.1421
    FORHAR:  cpu time    0.0469: real time    0.0446
    MIXING:  cpu time    0.0156: real time    0.0056
    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      71.02548    42.54911   -57.83472     0.00000    -0.17107    -0.00000
  Hartree   133.69713   107.27404    67.06625     0.00000    -0.04313    -0.00000
  E(xc)     -30.74768   -30.74839   -30.99146     0.00000    -0.00019    -0.00000
  Local    -274.47150  -219.60298   -99.37923     0.00000     0.16348     0.00000
  n-local   -21.76514   -21.73971   -23.74377    -0.00000    -0.00165    -0.00000
  augment     1.18714     1.18640     1.75836     0.00000     0.00151     0.00000
  Kinetic   119.73023   119.62507   141.59602     0.00000     0.04369     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.65725    -0.76938    -0.84146     0.00000    -0.00736     0.00000
  in kB      -3.13403    -3.66868    -4.01240     0.00000    -0.03511     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 0.240E+02   0.607E+02 0.356E+02 -.265E+02   -.570E+01 -.328E+01 0.253E+01   -.130E-03 -.930E-04 -.404E-03
   0.146E-13 0.646E+02 0.238E+02   0.443E-13 -.711E+02 -.263E+02   0.000E+00 0.656E+01 0.251E+01   0.198E-14 0.171E-03 -.413E-03
   0.551E+02 -.324E+02 0.240E+02   -.607E+02 0.356E+02 -.265E+02   0.570E+01 -.328E+01 0.253E+01   0.130E-03 -.930E-04 -.404E-03
   0.102E-12 0.115E+00 -.496E+02   -.538E-11 -.120E+00 0.793E+02   0.000E+00 -.311E-01 -.297E+02   0.170E-13 0.698E-04 -.395E-02
 -----------------------------------------------------------------------------------------------
   0.656E-12 0.386E-01 0.221E+02   0.951E-16 -.716E-14 0.000E+00   0.000E+00 -.385E-01 -.221E+02   0.197E-13 0.544E-04 -.517E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81832      3.97220      3.81121        -0.018168     -0.010119      0.022804
      3.00000      2.55417      3.81304         0.000000      0.055814      0.035973
      2.18168      3.97220      3.81121         0.018168     -0.010119      0.022804
      3.00000      3.50072      4.20841         0.000000     -0.035576     -0.081581
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000187     -0.000907


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49145182 eV

  energy  without entropy=      -19.50304763  energy(sigma->0) =      -19.49531709

 d Force =-0.1923075E-04[-0.399E-03, 0.360E-03]  d Energy =-0.2279046E-04 0.356E-05
 d Force = 0.4868348E-01[ 0.561E-01, 0.413E-01]  d Ewald  = 0.4869012E-01-0.665E-05


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


    POTLOK:  cpu time    0.1094: real time    0.1289


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.12865     -0.07343     -0.47181
     -0.00000      0.14589     -0.46724
      0.12865     -0.07343     -0.47181
     -0.00000      0.00096      0.52086

 NEB: forces: par spring, perp REAL, dneb     0.058371    0.099028    0.000000
 NEB: distance to prev, next image, angle between     0.400129    0.411804  116.041031
 NEB: projections on to tangent (spring, REAL)     0.058371   -0.066550

 stress matrix after NEB project (eV)
     -0.65725      0.00000      0.00000
      0.00000     -0.76938     -0.00736
      0.00000     -0.00736     -0.84146
  FORCES: max atom, RMS     0.077352    0.057475
  FORCE total and by dimension    0.114951    0.074040
  Stress total and by dimension    1.316086    0.841460
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.18631479363911860     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.00232376     -0.00079034      0.02048515
     -0.00000000      0.00636706      0.02175740
      0.00232376     -0.00079034      0.02048515
     -0.00000000     -0.00478637      0.02177603
 OPT: LBFGS, DeltaR:
     -0.00247648     -0.00134904      0.00190057
      0.00000000      0.00290345      0.00117107
      0.00247648     -0.00134904      0.00190057
      0.00000000     -0.00020537      0.00998156
 OPT: LBFGS, itr, rho:           15   1404.8552509375816     
 OPT: LBFGS, bound:           15
 OPT: LBFGS: positions in Cartesian coordinates
      3.81482330      3.97027439      3.81039929
      3.00000000      2.55844660      3.81128061
      2.18517670      3.97027439      3.81039929
      3.00000000      3.50029762      4.21450993
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0469: real time    0.0529
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0156: real time    0.0044
     LOOP+:  cpu time    2.1094: real time    2.1797


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


    POTLOK:  cpu time    0.1406: real time    0.1555
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0506
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0156: real time    0.0166
    MIXING:  cpu time    0.0156: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2333

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7375480E-03  (-0.1474080E-01)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2969070 magnetization 

 Broyden mixing:
  rms(total) = 0.67529E-02    rms(broyden)= 0.66242E-02
  rms(prec ) = 0.80691E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02740781
  -Hartree energ DENC   =      -308.24454657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84576042
  PAW double counting   =       568.51801575     -570.06413494
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18280020
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49071345 eV

  energy without entropy =      -19.50230926  energy(sigma->0) =      -19.49457872


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1296
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0502
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0312: real time    0.0184
    MIXING:  cpu time    0.0000: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2071

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3512580E-04  (-0.8086503E-04)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2970090 magnetization 

 Broyden mixing:
  rms(total) = 0.42591E-02    rms(broyden)= 0.42470E-02
  rms(prec ) = 0.55647E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2979
  1.2979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02740781
  -Hartree energ DENC   =      -308.24258912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84537559
  PAW double counting   =       568.99678694     -570.54257664
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18473744
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49074858 eV

  energy without entropy =      -19.50234439  energy(sigma->0) =      -19.49461385


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1447
    SETDIJ:  cpu time    0.0156: real time    0.0065
     EDDAV:  cpu time    0.0469: real time    0.0741
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0148
    MIXING:  cpu time    0.0156: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2446

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1207058E-04  (-0.7789822E-05)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2967809 magnetization 

 Broyden mixing:
  rms(total) = 0.20473E-02    rms(broyden)= 0.20464E-02
  rms(prec ) = 0.26258E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5331
  0.8141  2.2521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02740781
  -Hartree energ DENC   =      -308.27653945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84673309
  PAW double counting   =       569.27980209     -570.82553235
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15219197
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49073651 eV

  energy without entropy =      -19.50233232  energy(sigma->0) =      -19.49460178


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1383
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0531
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0106
    MIXING:  cpu time    0.0000: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2110

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3442903E-05  (-0.1486491E-05)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2967363 magnetization 

 Broyden mixing:
  rms(total) = 0.66297E-03    rms(broyden)= 0.66280E-03
  rms(prec ) = 0.10769E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5231
  2.4847  1.0423  1.0423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02740781
  -Hartree energ DENC   =      -308.27371937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84613327
  PAW double counting   =       569.38809579     -570.93334788
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15489384
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49073995 eV

  energy without entropy =      -19.50233576  energy(sigma->0) =      -19.49460522


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1205
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0455
       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    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1856

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2571686E-05  (-0.6905526E-06)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2968107 magnetization 

 Broyden mixing:
  rms(total) = 0.15955E-03    rms(broyden)= 0.15901E-03
  rms(prec ) = 0.42106E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4827
  2.5080  0.9560  1.2334  1.2334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02740781
  -Hartree energ DENC   =      -308.25702172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84516142
  PAW double counting   =       569.34963427     -570.89462674
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17088183
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49074252 eV

  energy without entropy =      -19.50233833  energy(sigma->0) =      -19.49460779


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1214
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0312: real time    0.0361
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0063
    MIXING:  cpu time    0.0000: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1711

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6630125E-05  (-0.5376201E-07)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2968025 magnetization 

 Broyden mixing:
  rms(total) = 0.84416E-04    rms(broyden)= 0.84392E-04
  rms(prec ) = 0.24747E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6786
  2.7294  2.6022  0.9152  1.0731  1.0731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02740781
  -Hartree energ DENC   =      -308.25738385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84516691
  PAW double counting   =       569.34854805     -570.89356164
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17051071
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49074915 eV

  energy without entropy =      -19.50234496  energy(sigma->0) =      -19.49461442


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1151
    SETDIJ:  cpu time    0.0156: real time    0.0033
     EDDAV:  cpu time    0.0312: real time    0.0320
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0084
    MIXING:  cpu time    0.0000: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1641

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6947765E-05  (-0.7226153E-07)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2968081 magnetization 

 Broyden mixing:
  rms(total) = 0.63999E-04    rms(broyden)= 0.63983E-04
  rms(prec ) = 0.13178E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9088
  3.9593  2.5282  1.8356  1.0296  1.0500  1.0500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02740781
  -Hartree energ DENC   =      -308.25504796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84503305
  PAW double counting   =       569.33258665     -570.87759484
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17272508
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49075610 eV

  energy without entropy =      -19.50235191  energy(sigma->0) =      -19.49462137


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1149
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0625: real time    0.0569
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0091
    MIXING:  cpu time    0.0156: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1924

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4343422E-05  (-0.6406333E-07)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2968049 magnetization 

 Broyden mixing:
  rms(total) = 0.21454E-04    rms(broyden)= 0.21441E-04
  rms(prec ) = 0.44175E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8500
  4.3626  2.5001  2.0536  1.0515  1.0515  1.0303  0.9001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02740781
  -Hartree energ DENC   =      -308.25525951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84502764
  PAW double counting   =       569.32836417     -570.87336839
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17251644
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49076044 eV

  energy without entropy =      -19.50235625  energy(sigma->0) =      -19.49462571


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1245
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0445
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1731

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5779409E-06  (-0.4143724E-08)
 number of electron       8.0000048 magnetization 
 augmentation part        0.2968049 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02740781
  -Hartree energ DENC   =      -308.25571929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84504709
  PAW double counting   =       569.33060289     -570.87560984
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.17207396
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49076102 eV

  energy without entropy =      -19.50235683  energy(sigma->0) =      -19.49462629


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9117       2 -42.9042       3 -42.9117       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     -10.8910      2.00000
      3     -10.8881      2.00000
      4      -5.9316      2.00000
      5      -1.1391     -0.00000
      6       1.4665      0.00000
      7       1.6399      0.00000
      8       1.7675      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
  3.852  -0.774  -0.267   0.220  -0.464
 -0.774   0.182   0.054  -0.048   0.094
 -0.267   0.054   0.030  -0.012   0.027
  0.220  -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    0.0083
    FORLOC:  cpu time    0.0000: real time    0.0105
    FORNL :  cpu time    0.0156: real time    0.0084
    STRESS:  cpu time    0.0625: real time    0.0655
    FORCOR:  cpu time    0.1250: real time    0.1208
    FORHAR:  cpu time    0.0469: real time    0.0401
    MIXING:  cpu time    0.0000: 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      70.50107    42.08758   -56.56126     0.00000    -0.11187    -0.00000
  Hartree   133.63671   107.21387    67.40511     0.00000    -0.03628    -0.00000
  E(xc)     -30.76295   -30.76353   -30.99775    -0.00000    -0.00006    -0.00000
  Local    -274.02951  -219.19937  -100.69774     0.00000     0.11812     0.00000
  n-local   -21.76535   -21.74278   -23.73630    -0.00000    -0.00140    -0.00000
  augment     1.18855     1.18736     1.74862     0.00000     0.00105     0.00000
  Kinetic   119.98407   119.87248   141.30415    -0.00000     0.03027     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.56032    -0.65731    -0.84808     0.00000    -0.00017     0.00000
  in kB      -2.67183    -3.13430    -4.04398     0.00000    -0.00079     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 0.245E+02   0.607E+02 0.356E+02 -.270E+02   -.569E+01 -.328E+01 0.259E+01   0.827E-06 -.213E-04 0.193E-04
   0.148E-13 0.646E+02 0.243E+02   -.140E-14 -.711E+02 -.269E+02   0.000E+00 0.656E+01 0.258E+01   0.148E-14 0.173E-04 0.307E-04
   0.550E+02 -.323E+02 0.245E+02   -.607E+02 0.356E+02 -.270E+02   0.569E+01 -.328E+01 0.259E+01   -.827E-06 -.213E-04 0.193E-04
   0.103E-12 0.127E+00 -.509E+02   0.143E-13 -.137E+00 0.809E+02   0.000E+00 -.601E-02 -.301E+02   0.566E-14 -.245E-03 0.441E-03
 -----------------------------------------------------------------------------------------------
   0.323E-12 0.120E-01 0.224E+02   0.720E-14 0.350E-14 0.000E+00   0.000E+00 -.112E-01 -.224E+02   0.717E-14 -.271E-03 0.510E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81482      3.97027      3.81040         0.042389      0.023710      0.030288
      3.00000      2.55845      3.81128         0.000000     -0.031179      0.035644
      2.18518      3.97027      3.81040        -0.042389      0.023710      0.030288
      3.00000      3.50030      4.21451         0.000000     -0.016241     -0.096220
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000523     -0.001042


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49076102 eV

  energy  without entropy=      -19.50235683  energy(sigma->0) =      -19.49462629

 d Force =-0.6956017E-03[-0.121E-02,-0.178E-03]  d Energy =-0.6907994E-03-0.480E-05
 d Force =-0.2875119E+00[-0.281E+00,-0.294E+00]  d Ewald  =-0.2875205E+00 0.861E-05


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


    POTLOK:  cpu time    0.1094: real time    0.1135


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.13780     -0.07849     -0.46537
     -0.00000      0.15743     -0.46321
      0.13780     -0.07849     -0.46537
     -0.00000     -0.00044      0.52651

 NEB: forces: par spring, perp REAL, dneb     0.029420    0.070274    0.000000
 NEB: distance to prev, next image, angle between     0.407419    0.413303  114.200494
 NEB: projections on to tangent (spring, REAL)     0.029420   -0.115668

 stress matrix after NEB project (eV)
     -0.56032      0.00000      0.00000
      0.00000     -0.65731     -0.00017
      0.00000     -0.00017     -0.84808
  FORCES: max atom, RMS     0.045162    0.038092
  FORCE total and by dimension    0.076184    0.037232
  Stress total and by dimension    1.210478    0.848081
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    4.6170465210135909E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.05663466     -0.03161306      0.00109651
     -0.00000000      0.08237760      0.00916631
      0.05663466     -0.03161306      0.00109651
     -0.00000000     -0.01915149      0.00331557
 OPT: LBFGS, DeltaR:
     -0.00349253     -0.00193030     -0.00081494
      0.00000000      0.00427931     -0.00176140
      0.00349253     -0.00193030     -0.00081494
      0.00000000     -0.00041871      0.00609665
 OPT: LBFGS, itr, rho:           16   486.06273695949903     
 OPT: LBFGS, bound:           16
 OPT: LBFGS: positions in Cartesian coordinates
      3.81609622      3.97093293      3.80751925
      3.00000000      2.55765501      3.80899775
      2.18390378      3.97093293      3.80751925
      3.00000000      3.49977213      4.20729832
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0352
    FEWALD:  cpu time    0.0000: real time    0.0003
    ORTHCH:  cpu time    0.0156: real time    0.0031
     LOOP+:  cpu time    2.1719: real time    2.2016


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1381
    SETDIJ:  cpu time    0.0000: real time    0.0044
     EDDAV:  cpu time    0.0469: real time    0.0436
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0144
    MIXING:  cpu time    0.0000: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2093

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3902430E-03  (-0.2370624E-01)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2977289 magnetization 

 Broyden mixing:
  rms(total) = 0.89591E-02    rms(broyden)= 0.88044E-02
  rms(prec ) = 0.10605E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13413479
  -Hartree energ DENC   =      -308.25431513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84351018
  PAW double counting   =       569.33277921     -570.87778766
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.27905636
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49115069 eV

  energy without entropy =      -19.50274650  energy(sigma->0) =      -19.49501596


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1347
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0312: real time    0.0384
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0133
    MIXING:  cpu time    0.0000: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1942

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6888512E-04  (-0.1596577E-03)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2975430 magnetization 

 Broyden mixing:
  rms(total) = 0.49897E-02    rms(broyden)= 0.49762E-02
  rms(prec ) = 0.62204E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4056
  1.4056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13413479
  -Hartree energ DENC   =      -308.31232668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84720128
  PAW double counting   =       569.96875697     -571.51486266
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.22370754
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49121957 eV

  energy without entropy =      -19.50281538  energy(sigma->0) =      -19.49508484


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1522
    SETDIJ:  cpu time    0.0156: real time    0.0037
     EDDAV:  cpu time    0.0312: real time    0.0456
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0130
    MIXING:  cpu time    0.0156: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2209

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5588832E-05  (-0.5701191E-05)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2975377 magnetization 

 Broyden mixing:
  rms(total) = 0.20273E-02    rms(broyden)= 0.20259E-02
  rms(prec ) = 0.24671E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7154
  1.0333  2.3975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13413479
  -Hartree energ DENC   =      -308.33516818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84902768
  PAW double counting   =       570.14418140     -571.69094227
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.20203167
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49121398 eV

  energy without entropy =      -19.50280979  energy(sigma->0) =      -19.49507925


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1380
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0625: real time    0.0586
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0099
    MIXING:  cpu time    0.0156: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2157

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9078366E-05  (-0.2795002E-05)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2975465 magnetization 

 Broyden mixing:
  rms(total) = 0.37922E-03    rms(broyden)= 0.37898E-03
  rms(prec ) = 0.53502E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7710
  1.0883  2.4322  1.7926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13413479
  -Hartree energ DENC   =      -308.34765180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85006122
  PAW double counting   =       570.25726380     -571.80443335
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19018200
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49122306 eV

  energy without entropy =      -19.50281887  energy(sigma->0) =      -19.49508833


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1381
    SETDIJ:  cpu time    0.0156: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0566
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0115
    MIXING:  cpu time    0.0000: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2149

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1254255E-05  (-0.2937806E-06)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2975207 magnetization 

 Broyden mixing:
  rms(total) = 0.15414E-03    rms(broyden)= 0.15369E-03
  rms(prec ) = 0.22241E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5626
  2.4845  0.9993  1.3833  1.3833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13413479
  -Hartree energ DENC   =      -308.35054335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85021467
  PAW double counting   =       570.29526593     -571.84248105
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18739958
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49122431 eV

  energy without entropy =      -19.50282013  energy(sigma->0) =      -19.49508958


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1315
    SETDIJ:  cpu time    0.0156: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0404
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1759

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3236297E-06  (-0.1197138E-07)
 number of electron       8.0000053 magnetization 
 augmentation part        0.2975207 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13413479
  -Hartree energ DENC   =      -308.35070615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85022360
  PAW double counting   =       570.27495995     -571.82215139
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.18726970
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49122464 eV

  energy without entropy =      -19.50282045  energy(sigma->0) =      -19.49508991


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9116       2 -42.9201       3 -42.9116       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     -10.9115      2.00000
      3     -10.8987      2.00000
      4      -5.9133      2.00000
      5      -1.1399     -0.00000
      6       1.4575      0.00000
      7       1.6351      0.00000
      8       1.7677      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  -0.268   0.217  -0.465
 -0.774   0.182   0.054  -0.047   0.094
 -0.268   0.054   0.030  -0.012   0.027
  0.217  -0.047  -0.012   0.036  -0.020
 -0.465   0.094   0.027  -0.020   0.061


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


    CHARGE:  cpu time    0.0000: real time    0.0116
    FORLOC:  cpu time    0.0156: real time    0.0097
    FORNL :  cpu time    0.0156: real time    0.0098
    STRESS:  cpu time    0.0469: real time    0.0594
    FORCOR:  cpu time    0.1094: real time    0.1066
    FORHAR:  cpu time    0.0469: real time    0.0413
    MIXING:  cpu time    0.0000: 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      70.81325    42.56625   -57.24539    -0.00000    -0.09561     0.00000
  Hartree   133.74288   107.31901    67.29176     0.00000    -0.04627    -0.00000
  E(xc)     -30.76693   -30.76730   -31.00643    -0.00000    -0.00027    -0.00000
  Local    -274.37246  -219.63831  -100.07564     0.00000     0.12696     0.00000
  n-local   -21.79577   -21.78223   -23.77183    -0.00000    -0.00592    -0.00000
  augment     1.18907     1.18736     1.75559     0.00000     0.00113     0.00000
  Kinetic   119.92173   119.80095   141.53763     0.00000     0.04363     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.58115    -0.62716    -0.82724     0.00000     0.02365     0.00000
  in kB      -2.77115    -2.99053    -3.94459     0.00000     0.11279     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 0.242E+02   0.608E+02 0.357E+02 -.267E+02   -.570E+01 -.329E+01 0.256E+01   0.998E-04 0.109E-03 0.262E-03
   0.139E-13 0.648E+02 0.241E+02   0.337E-16 -.715E+02 -.267E+02   0.000E+00 0.660E+01 0.256E+01   0.171E-14 -.135E-03 0.250E-03
   0.551E+02 -.324E+02 0.242E+02   -.608E+02 0.357E+02 -.267E+02   0.570E+01 -.329E+01 0.256E+01   -.998E-04 0.109E-03 0.262E-03
   0.103E-12 0.367E-01 -.503E+02   -.212E-13 0.859E-02 0.802E+02   0.000E+00 -.991E-03 -.299E+02   0.151E-13 0.277E-03 0.149E-02
 -----------------------------------------------------------------------------------------------
   0.415E-12 -.205E-01 0.222E+02   0.951E-16 0.705E-14 0.000E+00   0.000E+00 0.206E-01 -.222E+02   0.166E-13 0.361E-03 0.226E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81610      3.97093      3.80752         0.029811      0.014675      0.021017
      3.00000      2.55766      3.80900         0.000000     -0.073850      0.000691
      2.18390      3.97093      3.80752        -0.029811      0.014675      0.021017
      3.00000      3.49977      4.20730         0.000000      0.044500     -0.042725
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000478     -0.000672


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49122464 eV

  energy  without entropy=      -19.50282045  energy(sigma->0) =      -19.49508991

 d Force = 0.4631014E-03[ 0.316E-03, 0.610E-03]  d Energy = 0.4636176E-03-0.516E-06
 d Force =-0.1067250E+00[-0.105E+00,-0.109E+00]  d Ewald  =-0.1067270E+00 0.196E-05


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


    POTLOK:  cpu time    0.1406: real time    0.1271


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.13556     -0.07750     -0.47288
     -0.00000      0.15635     -0.46925
      0.13556     -0.07750     -0.47288
     -0.00000     -0.00135      0.50928

 NEB: forces: par spring, perp REAL, dneb     0.007302    0.090913    0.000000
 NEB: distance to prev, next image, angle between     0.407039    0.405579  116.014605
 NEB: projections on to tangent (spring, REAL)    -0.007302   -0.063923

 stress matrix after NEB project (eV)
     -0.58115      0.00000      0.00000
      0.00000     -0.62716      0.02365
      0.00000      0.02365     -0.82724
  FORCES: max atom, RMS     0.069959    0.045603
  FORCE total and by dimension    0.091206    0.064997
  Stress total and by dimension    1.190170    0.827237
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.19117065346720827     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.00026058      0.00203449     -0.03147415
     -0.00000000      0.05665924     -0.00568373
     -0.00026058      0.00203449     -0.03147415
     -0.00000000     -0.06072823     -0.00594048
 OPT: LBFGS, DeltaR:
      0.00127292      0.00065854     -0.00288004
      0.00000000     -0.00079159     -0.00228286
     -0.00127292      0.00065854     -0.00288004
      0.00000000     -0.00052549     -0.00721162
 OPT: LBFGS, itr, rho:           17   2429.8269204817398     
 OPT: LBFGS, bound:           17
 OPT: LBFGS: positions in Cartesian coordinates
      3.82807265      3.97647016      3.78866838
      3.00000000      2.53418494      3.78908909
      2.17192735      3.97647016      3.78866838
      3.00000000      3.51216774      4.13299737
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0424
    FEWALD:  cpu time    0.0000: real time    0.0005
    ORTHCH:  cpu time    0.0000: real time    0.0034
     LOOP+:  cpu time    1.6406: real time    1.6551


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1437
    SETDIJ:  cpu time    0.0000: real time    0.0028
     EDDAV:  cpu time    0.0469: real time    0.0400
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0139
    MIXING:  cpu time    0.0000: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2084

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2627467E-01  (-0.2511415E+01)
 number of electron       8.0000028 magnetization 
 augmentation part        0.3047382 magnetization 

 Broyden mixing:
  rms(total) = 0.88423E-01    rms(broyden)= 0.86757E-01
  rms(prec ) = 0.10423E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72862434
  -Hartree energ DENC   =      -307.98086605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.81721939
  PAW double counting   =       570.24678984     -571.79395199
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.09234946
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.46494965 eV

  energy without entropy =      -19.47654546  energy(sigma->0) =      -19.46881492


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1469
    SETDIJ:  cpu time    0.0156: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0464
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0172
    MIXING:  cpu time    0.0156: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2192

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7874778E-02  (-0.1448684E-01)
 number of electron       8.0000027 magnetization 
 augmentation part        0.3060016 magnetization 

 Broyden mixing:
  rms(total) = 0.52221E-01    rms(broyden)= 0.52085E-01
  rms(prec ) = 0.65707E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2192
  1.2192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72862434
  -Hartree energ DENC   =      -308.34086219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84183404
  PAW double counting   =       576.62391143     -578.17979341
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.75612291
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47282442 eV

  energy without entropy =      -19.48442023  energy(sigma->0) =      -19.47668969


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1398
    SETDIJ:  cpu time    0.0000: real time    0.0030
     EDDAV:  cpu time    0.0625: real time    0.0658
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0130
    MIXING:  cpu time    0.0156: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2366763E-02  (-0.8762350E-03)
 number of electron       8.0000027 magnetization 
 augmentation part        0.3047107 magnetization 

 Broyden mixing:
  rms(total) = 0.22939E-01    rms(broyden)= 0.22927E-01
  rms(prec ) = 0.28465E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5939
  0.9922  2.1956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72862434
  -Hartree energ DENC   =      -308.79958688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87075679
  PAW double counting   =       577.29704643     -578.86234626
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.31453636
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47045766 eV

  energy without entropy =      -19.48205347  energy(sigma->0) =      -19.47432293


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1497
    SETDIJ:  cpu time    0.0156: real time    0.0042
     EDDAV:  cpu time    0.0312: real time    0.0446
       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    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2181

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9706823E-05  (-0.2328207E-03)
 number of electron       8.0000027 magnetization 
 augmentation part        0.3049613 magnetization 

 Broyden mixing:
  rms(total) = 0.49390E-02    rms(broyden)= 0.49375E-02
  rms(prec ) = 0.67467E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5106
  2.4163  1.0578  1.0578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72862434
  -Hartree energ DENC   =      -308.88660696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87878626
  PAW double counting   =       577.13385577     -578.70290384
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.23180722
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47046737 eV

  energy without entropy =      -19.48206318  energy(sigma->0) =      -19.47433264


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1536
    SETDIJ:  cpu time    0.0156: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0452
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0148
    MIXING:  cpu time    0.0156: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2233

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1184879E-03  (-0.2397721E-04)
 number of electron       8.0000027 magnetization 
 augmentation part        0.3049745 magnetization 

 Broyden mixing:
  rms(total) = 0.23243E-02    rms(broyden)= 0.23221E-02
  rms(prec ) = 0.37440E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4462
  2.4738  0.8684  1.2212  1.2212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72862434
  -Hartree energ DENC   =      -308.89307986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87968786
  PAW double counting   =       577.50910789     -579.07885017
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.22566019
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47058586 eV

  energy without entropy =      -19.48218167  energy(sigma->0) =      -19.47445113


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1360
    SETDIJ:  cpu time    0.0156: real time    0.0044
     EDDAV:  cpu time    0.0469: real time    0.0468
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0122
    MIXING:  cpu time    0.0000: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2052

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9704486E-04  (-0.2626218E-05)
 number of electron       8.0000027 magnetization 
 augmentation part        0.3049272 magnetization 

 Broyden mixing:
  rms(total) = 0.89156E-03    rms(broyden)= 0.89068E-03
  rms(prec ) = 0.19916E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5214
  2.4613  1.9663  1.0054  1.0871  1.0871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72862434
  -Hartree energ DENC   =      -308.91451223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88084037
  PAW double counting   =       577.63813189     -579.20795725
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.20539430
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47068290 eV

  energy without entropy =      -19.48227871  energy(sigma->0) =      -19.47454817


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1353
    SETDIJ:  cpu time    0.0000: real time    0.0029
     EDDAV:  cpu time    0.0312: real time    0.0401
       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    0.0101
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2027

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8677977E-04  (-0.1623541E-05)
 number of electron       8.0000027 magnetization 
 augmentation part        0.3049692 magnetization 

 Broyden mixing:
  rms(total) = 0.45988E-03    rms(broyden)= 0.45974E-03
  rms(prec ) = 0.12467E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6442
  2.5672  2.5672  1.4623  0.9956  0.9956  1.2774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72862434
  -Hartree energ DENC   =      -308.91295842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88059818
  PAW double counting   =       577.58681142     -579.15641049
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.20701899
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47076968 eV

  energy without entropy =      -19.48236549  energy(sigma->0) =      -19.47463495


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1351
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0406
       DOS:  cpu time    0.0156: real time    0.0004
    CHARGE:  cpu time    0.0000: real time    0.0111
    MIXING:  cpu time    0.0156: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1993

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1032877E-03  (-0.2541321E-05)
 number of electron       8.0000027 magnetization 
 augmentation part        0.3049737 magnetization 

 Broyden mixing:
  rms(total) = 0.24192E-03    rms(broyden)= 0.24183E-03
  rms(prec ) = 0.47985E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7868
  3.7834  2.5282  1.5346  1.5346  1.0618  1.0326  1.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72862434
  -Hartree energ DENC   =      -308.92418156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88097755
  PAW double counting   =       577.46989478     -579.03940660
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19636576
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47087297 eV

  energy without entropy =      -19.48246878  energy(sigma->0) =      -19.47473824


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




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1222
    SETDIJ:  cpu time    0.0000: real time    0.0039
     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    0.0104
    MIXING:  cpu time    0.0156: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1867

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3071370E-04  (-0.6092702E-06)
 number of electron       8.0000027 magnetization 
 augmentation part        0.3049580 magnetization 

 Broyden mixing:
  rms(total) = 0.11974E-03    rms(broyden)= 0.11963E-03
  rms(prec ) = 0.23721E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9836
  5.0875  2.5538  2.2977  1.6976  1.1883  0.9742  1.0349  1.0349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72862434
  -Hartree energ DENC   =      -308.92936556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88122155
  PAW double counting   =       577.47492904     -579.04449230
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19140503
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47090368 eV

  energy without entropy =      -19.48249949  energy(sigma->0) =      -19.47476895


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




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1268
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0469: real time    0.0412
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0139
    MIXING:  cpu time    0.0000: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1949

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1276136E-04  (-0.2418547E-06)
 number of electron       8.0000027 magnetization 
 augmentation part        0.3049611 magnetization 

 Broyden mixing:
  rms(total) = 0.72242E-04    rms(broyden)= 0.72222E-04
  rms(prec ) = 0.10833E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0568
  5.8620  2.8903  2.4894  1.7155  1.4462  1.0221  1.0221  0.9612  1.1023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72862434
  -Hartree energ DENC   =      -308.92636534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88108494
  PAW double counting   =       577.50390771     -579.07349606
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19425631
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47091644 eV

  energy without entropy =      -19.48251225  energy(sigma->0) =      -19.47478171


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




--------------------------------------- Iteration     20(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1181
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0496
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0100
    MIXING:  cpu time    0.0000: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1904

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2548342E-05  (-0.4362272E-07)
 number of electron       8.0000027 magnetization 
 augmentation part        0.3049662 magnetization 

 Broyden mixing:
  rms(total) = 0.51512E-04    rms(broyden)= 0.51500E-04
  rms(prec ) = 0.69628E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1308
  6.3427  3.0590  2.4137  2.4137  1.7947  1.0781  1.0781  0.9921  0.9921  1.1437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72862434
  -Hartree energ DENC   =      -308.92417489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88097876
  PAW double counting   =       577.50748160     -579.07705454
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19635854
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47091899 eV

  energy without entropy =      -19.48251480  energy(sigma->0) =      -19.47478426


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




--------------------------------------- Iteration     20(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1135
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0312: real time    0.0305
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1481

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6093227E-06  (-0.1079018E-07)
 number of electron       8.0000027 magnetization 
 augmentation part        0.3049662 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.72862434
  -Hartree energ DENC   =      -308.92455073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88100149
  PAW double counting   =       577.49738356     -579.06695261
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19600992
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47091960 eV

  energy without entropy =      -19.48251541  energy(sigma->0) =      -19.47478487


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0433       2 -42.7646       3 -43.0433       4 -72.5097



 E-fermi :  -5.5315     XC(G=0):  -1.6793     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7767      2.00000
      2     -11.1620      2.00000
      3     -10.9593      2.00000
      4      -5.6999      2.00000
      5      -1.1275     -0.00000
      6       1.4629      0.00000
      7       1.6355      0.00000
      8       1.7352      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  -4.073   0.001  -0.001   0.002
 -4.073  -6.939   0.003  -0.002   0.006
  0.001   0.003  -0.329  -0.001   0.003
 -0.001  -0.002  -0.001  -0.330  -0.002
  0.002   0.006   0.003  -0.002  -0.326
 total augmentation occupancy for first ion, spin component:           1
  3.909  -0.782  -0.280   0.197  -0.501
 -0.782   0.182   0.056  -0.044   0.100
 -0.280   0.056   0.032  -0.011   0.030
  0.197  -0.044  -0.011   0.037  -0.019
 -0.501   0.100   0.030  -0.019   0.069


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


    CHARGE:  cpu time    0.0156: real time    0.0092
    FORLOC:  cpu time    0.0000: real time    0.0109
    FORNL :  cpu time    0.0000: real time    0.0082
    STRESS:  cpu time    0.0469: real time    0.0556
    FORCOR:  cpu time    0.1250: real time    0.1207
    FORHAR:  cpu time    0.0469: real time    0.0451
    MIXING:  cpu time    0.0156: real time    0.0070
    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      77.13369    44.91046   -65.31555     0.00000    -0.67761    -0.00000
  Hartree   134.88771   108.25061    65.78519     0.00000     0.05836    -0.00000
  E(xc)     -30.77587   -30.78467   -31.07630    -0.00000     0.00215     0.00000
  Local    -279.87307  -222.44125   -92.54511     0.00000     0.26279     0.00000
  n-local   -22.19857   -22.02065   -24.12149    -0.00000     0.05025    -0.00000
  augment     1.18116     1.19548     1.84211    -0.00000     0.00341    -0.00000
  Kinetic   118.75479   119.04243   144.07228     0.00000    -0.05930     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20306    -1.16049    -0.67177     0.00000    -0.35996     0.00000
  in kB      -0.96827    -5.53366    -3.20325     0.00000    -1.71641     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
 -----------------------------------------------------------------------------------------------
   -.572E+02 -.327E+02 0.214E+02   0.636E+02 0.364E+02 -.240E+02   -.614E+01 -.343E+01 0.230E+01   -.521E-04 -.243E-04 0.488E-04
   0.144E-13 0.651E+02 0.202E+02   0.422E-13 -.709E+02 -.221E+02   0.000E+00 0.647E+01 0.204E+01   0.179E-14 0.767E-04 0.522E-04
   0.572E+02 -.327E+02 0.214E+02   -.636E+02 0.364E+02 -.240E+02   0.614E+01 -.343E+01 0.230E+01   0.521E-04 -.243E-04 0.488E-04
   0.103E-12 0.114E+01 -.430E+02   -.621E-11 -.189E+01 0.701E+02   0.000E+00 -.339E+00 -.267E+02   0.105E-13 -.428E-04 0.359E-03
 -----------------------------------------------------------------------------------------------
   0.515E-12 0.719E+00 0.200E+02   0.951E-16 0.000E+00 0.000E+00   0.000E+00 -.719E+00 -.200E+02   0.124E-13 -.147E-04 0.509E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.82807      3.97647      3.78867         0.274501      0.213764     -0.278844
      3.00000      2.53418      3.78909         0.000000      0.662362      0.117881
      2.17193      3.97647      3.78867        -0.274501      0.213764     -0.278844
      3.00000      3.51217      4.13300         0.000000     -1.089889      0.439808
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000084      0.000013


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.47091960 eV

  energy  without entropy=      -19.48251541  energy(sigma->0) =      -19.47478487

 d Force =-0.1954770E-01[-0.446E-01, 0.553E-02]  d Energy =-0.2030504E-01 0.757E-03
 d Force =-0.5929162E+00[-0.298E+00,-0.888E+00]  d Ewald  =-0.5944896E+00 0.157E-02


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


    POTLOK:  cpu time    0.1094: real time    0.1239


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.11480     -0.06970     -0.52966
     -0.00000      0.10560     -0.52861
      0.11480     -0.06970     -0.52966
     -0.00000      0.03379      0.33334

 NEB: forces: par spring, perp REAL, dneb     0.278217    1.459152    0.000000
 NEB: distance to prev, next image, angle between     0.399007    0.343364  136.553683
 NEB: projections on to tangent (spring, REAL)    -0.278217    0.319975

 stress matrix after NEB project (eV)
     -0.20306      0.00000      0.00000
      0.00000     -1.16049     -0.35996
      0.00000     -0.35996     -0.67177
  FORCES: max atom, RMS     1.135836    0.742720
  FORCE total and by dimension    1.485439    1.110103
  Stress total and by dimension    1.448577    1.160489
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    6.9498581367695461E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.32104003     -0.24516809     -0.04375480
     -0.00000000     -0.66418990     -0.45996868
      0.32104003     -0.24516809     -0.04375480
     -0.00000000      1.15452608     -0.25429352
 OPT: LBFGS, DeltaR:
      0.01197643      0.00553723     -0.01885087
      0.00000000     -0.02347007     -0.01990866
     -0.01197643      0.00553723     -0.01885087
      0.00000000      0.01239560     -0.07430095
 OPT: LBFGS, itr, rho:           18   8.9721399117738869     
 OPT: LBFGS, bound:           18
 OPT: LBFGS: positions in Cartesian coordinates
      3.82279349      3.97459568      3.80220644
      3.00000000      2.55159907      3.80557000
      2.17720651      3.97459568      3.80220644
      3.00000000      3.49850257      4.18347884
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0469: real time    0.0371
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0021
     LOOP+:  cpu time    2.8281: real time    2.8496


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1552
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0625: real time    0.0515
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0156: real time    0.0159
    MIXING:  cpu time    0.0000: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2322

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1689848E-01  (-0.1222365E+01)
 number of electron       8.0000046 magnetization 
 augmentation part        0.2962580 magnetization 

 Broyden mixing:
  rms(total) = 0.64458E-01    rms(broyden)= 0.63264E-01
  rms(prec ) = 0.78785E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.11991259
  -Hartree energ DENC   =      -308.95915045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89180579
  PAW double counting   =       577.49837616     -579.06794553
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.58040031
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48781747 eV

  energy without entropy =      -19.49941328  energy(sigma->0) =      -19.49168274


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1481
    SETDIJ:  cpu time    0.0156: real time    0.0042
     EDDAV:  cpu time    0.0469: real time    0.0543
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0155
    MIXING:  cpu time    0.0000: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2268

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3487361E-02  (-0.9452486E-02)
 number of electron       8.0000047 magnetization 
 augmentation part        0.3005425 magnetization 

 Broyden mixing:
  rms(total) = 0.36668E-01    rms(broyden)= 0.36570E-01
  rms(prec ) = 0.47144E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2369
  1.2369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.11991259
  -Hartree energ DENC   =      -308.41047731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85881114
  PAW double counting   =       574.09949916     -575.65850290
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11013180
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49130483 eV

  energy without entropy =      -19.50290064  energy(sigma->0) =      -19.49517010


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1352
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0781: real time    0.0775
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0114
    MIXING:  cpu time    0.0000: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2318

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1051230E-02  (-0.4071619E-03)
 number of electron       8.0000047 magnetization 
 augmentation part        0.2997162 magnetization 

 Broyden mixing:
  rms(total) = 0.18533E-01    rms(broyden)= 0.18526E-01
  rms(prec ) = 0.23092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6293
  0.8895  2.3691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.11991259
  -Hartree energ DENC   =      -308.53056113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86287639
  PAW double counting   =       573.09544620     -574.65316461
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.99434731
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49025360 eV

  energy without entropy =      -19.50184941  energy(sigma->0) =      -19.49411887


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1316
    SETDIJ:  cpu time    0.0000: real time    0.0030
     EDDAV:  cpu time    0.0312: real time    0.0435
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0083
    MIXING:  cpu time    0.0000: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1916

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1384577E-03  (-0.2416200E-03)
 number of electron       8.0000047 magnetization 
 augmentation part        0.2993325 magnetization 

 Broyden mixing:
  rms(total) = 0.41450E-02    rms(broyden)= 0.41428E-02
  rms(prec ) = 0.61768E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5992
  2.3048  0.9778  1.5149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.11991259
  -Hartree energ DENC   =      -308.48469916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85761328
  PAW double counting   =       571.80000846     -573.35451371
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.03829780
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49039206 eV

  energy without entropy =      -19.50198787  energy(sigma->0) =      -19.49425733


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1385
    SETDIJ:  cpu time    0.0156: real time    0.0045
     EDDAV:  cpu time    0.0312: real time    0.0461
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0105
    MIXING:  cpu time    0.0156: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2054

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5625740E-04  (-0.6106159E-04)
 number of electron       8.0000047 magnetization 
 augmentation part        0.2999272 magnetization 

 Broyden mixing:
  rms(total) = 0.22184E-02    rms(broyden)= 0.22133E-02
  rms(prec ) = 0.31513E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3168
  2.3680  1.2639  1.0380  0.5974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.11991259
  -Hartree energ DENC   =      -308.37754809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85174855
  PAW double counting   =       571.48439844     -573.03765111
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14089298
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49044832 eV

  energy without entropy =      -19.50204413  energy(sigma->0) =      -19.49431359


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1256
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0781: real time    0.0715
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0074
    MIXING:  cpu time    0.0000: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2147

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1134226E-04  (-0.2032638E-05)
 number of electron       8.0000047 magnetization 
 augmentation part        0.2998273 magnetization 

 Broyden mixing:
  rms(total) = 0.14028E-02    rms(broyden)= 0.14026E-02
  rms(prec ) = 0.21400E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5586
  2.5699  1.7156  1.7156  0.8959  0.8959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.11991259
  -Hartree energ DENC   =      -308.39198380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85247716
  PAW double counting   =       571.55716204     -573.11066150
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.12695043
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49045966 eV

  energy without entropy =      -19.50205547  energy(sigma->0) =      -19.49432493


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1338
    SETDIJ:  cpu time    0.0000: real time    0.0044
     EDDAV:  cpu time    0.0469: real time    0.0405
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0000: real time    0.0093
    MIXING:  cpu time    0.0156: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1941

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7085388E-04  (-0.4204645E-05)
 number of electron       8.0000047 magnetization 
 augmentation part        0.2996860 magnetization 

 Broyden mixing:
  rms(total) = 0.83211E-03    rms(broyden)= 0.83181E-03
  rms(prec ) = 0.13443E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3996
  2.5563  1.7191  1.7191  0.9079  0.9079  0.5874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.11991259
  -Hartree energ DENC   =      -308.40856220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85329753
  PAW double counting   =       571.65261616     -573.20652959
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11084929
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49053051 eV

  energy without entropy =      -19.50212632  energy(sigma->0) =      -19.49439578


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1152
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0625: real time    0.0568
       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    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1932

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1331263E-04  (-0.5859552E-06)
 number of electron       8.0000047 magnetization 
 augmentation part        0.2997454 magnetization 

 Broyden mixing:
  rms(total) = 0.35694E-03    rms(broyden)= 0.35689E-03
  rms(prec ) = 0.74232E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4751
  2.5229  2.2745  1.3571  1.3571  0.8563  0.9790  0.9790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.11991259
  -Hartree energ DENC   =      -308.39475966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85257455
  PAW double counting   =       571.66302748     -573.21683525
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.12404781
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49054382 eV

  energy without entropy =      -19.50213964  energy(sigma->0) =      -19.49440910


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




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1142
    SETDIJ:  cpu time    0.0156: real time    0.0027
     EDDAV:  cpu time    0.0312: real time    0.0348
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0000: real time    0.0076
    MIXING:  cpu time    0.0156: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1654

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4771250E-04  (-0.1449063E-05)
 number of electron       8.0000047 magnetization 
 augmentation part        0.2997992 magnetization 

 Broyden mixing:
  rms(total) = 0.38979E-03    rms(broyden)= 0.38964E-03
  rms(prec ) = 0.59700E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5534
  3.1439  2.5280  1.5318  1.5318  0.9738  0.9738  0.8719  0.8719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.11991259
  -Hartree energ DENC   =      -308.37626094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85165599
  PAW double counting   =       571.77183387     -573.32560718
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14171014
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49059154 eV

  energy without entropy =      -19.50218735  energy(sigma->0) =      -19.49445681


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




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1110
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0625: real time    0.0580
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0155
    MIXING:  cpu time    0.0156: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1961

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1157675E-04  (-0.2278786E-06)
 number of electron       8.0000047 magnetization 
 augmentation part        0.2997790 magnetization 

 Broyden mixing:
  rms(total) = 0.23325E-03    rms(broyden)= 0.23324E-03
  rms(prec ) = 0.31769E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7663
  4.4896  2.5332  1.7878  1.7878  1.4963  1.0174  1.0174  0.8520  0.9147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.11991259
  -Hartree energ DENC   =      -308.37828537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85177842
  PAW double counting   =       571.77946713     -573.33329204
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13976812
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49060311 eV

  energy without entropy =      -19.50219892  energy(sigma->0) =      -19.49446838


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




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1173
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0469: real time    0.0455
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0129
    MIXING:  cpu time    0.0000: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1884

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7958637E-05  (-0.2294385E-06)
 number of electron       8.0000047 magnetization 
 augmentation part        0.2997623 magnetization 

 Broyden mixing:
  rms(total) = 0.44892E-04    rms(broyden)= 0.44738E-04
  rms(prec ) = 0.75716E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8409
  5.5901  2.5435  2.1038  1.8842  1.1456  1.1112  1.1112  0.8541  1.0328  1.0328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.11991259
  -Hartree energ DENC   =      -308.38152275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85193713
  PAW double counting   =       571.72346191     -573.27729330
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13669093
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49061107 eV

  energy without entropy =      -19.50220688  energy(sigma->0) =      -19.49447634


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




--------------------------------------- Iteration     21(  12)  ---------------------------------------


    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    0.0438
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1717

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9601208E-06  (-0.9484982E-08)
 number of electron       8.0000047 magnetization 
 augmentation part        0.2997623 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.11991259
  -Hartree energ DENC   =      -308.38161914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85193864
  PAW double counting   =       571.71789605     -573.27172030
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13660415
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49061203 eV

  energy without entropy =      -19.50220784  energy(sigma->0) =      -19.49447730


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.8987       2 -42.9480       3 -42.8987       4 -72.5393



 E-fermi :  -5.6645     XC(G=0):  -1.6775     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8242      2.00000
      2     -10.9747      2.00000
      3     -10.9365      2.00000
      4      -5.8329      2.00000
      5      -1.1369     -0.00000
      6       1.4600      0.00000
      7       1.6409      0.00000
      8       1.7687      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
  3.846  -0.773  -0.270   0.206  -0.467
 -0.773   0.181   0.055  -0.045   0.095
 -0.270   0.055   0.030  -0.011   0.028
  0.206  -0.045  -0.011   0.035  -0.019
 -0.467   0.095   0.028  -0.019   0.062


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


    CHARGE:  cpu time    0.0156: real time    0.0090
    FORLOC:  cpu time    0.0000: real time    0.0084
    FORNL :  cpu time    0.0156: real time    0.0101
    STRESS:  cpu time    0.0625: real time    0.0588
    FORCOR:  cpu time    0.1250: real time    0.1205
    FORHAR:  cpu time    0.0469: real time    0.0496
    MIXING:  cpu time    0.0000: real time    0.0074
    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      72.08702    44.28105   -60.24818     0.00000    -0.08183    -0.00000
  Hartree   134.06717   107.64551    66.66847     0.00000    -0.07491    -0.00000
  E(xc)     -30.76185   -30.76161   -31.02214     0.00000    -0.00089    -0.00000
  Local    -275.65110  -221.17778   -97.19039     0.00000     0.17093     0.00000
  n-local   -21.87122   -21.88068   -23.87080    -0.00000    -0.01736    -0.00000
  augment     1.18907     1.18606     1.78529     0.00000     0.00156     0.00000
  Kinetic   119.51503   119.36860   142.41569     0.00000     0.08453     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.73880    -0.65177    -0.77497     0.00000     0.08204     0.00000
  in kB      -3.52287    -3.10787    -3.69535     0.00000     0.39120     0.00000
  external pressure =       -3.44 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 -.326E+02 0.230E+02   0.610E+02 0.359E+02 -.255E+02   -.574E+01 -.332E+01 0.242E+01   -.382E-04 -.369E-04 0.129E-04
   0.142E-13 0.654E+02 0.230E+02   0.416E-16 -.723E+02 -.255E+02   0.000E+00 0.674E+01 0.245E+01   0.270E-14 0.550E-04 0.111E-04
   0.553E+02 -.326E+02 0.230E+02   -.610E+02 0.359E+02 -.255E+02   0.574E+01 -.332E+01 0.242E+01   0.382E-04 -.369E-04 0.129E-04
   0.979E-13 -.207E+00 -.476E+02   -.212E-13 0.404E+00 0.765E+02   0.000E+00 0.669E-02 -.288E+02   0.145E-13 -.128E-03 0.144E-03
 -----------------------------------------------------------------------------------------------
   0.851E-12 -.988E-01 0.215E+02   0.951E-16 -.555E-16 -.142E-13   0.000E+00 0.992E-01 -.215E+02   0.183E-13 -.147E-03 0.180E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.82279      3.97460      3.80221        -0.066013     -0.045662     -0.006401
      3.00000      2.55160      3.80557         0.000000     -0.111929     -0.089224
      2.17721      3.97460      3.80221         0.066013     -0.045662     -0.006401
      3.00000      3.49850      4.18348         0.000000      0.203252      0.102027
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000289      0.000665


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49061203 eV

  energy  without entropy=      -19.50220784  energy(sigma->0) =      -19.49447730

 d Force = 0.1948571E-01[-0.352E-03, 0.393E-01]  d Energy = 0.1969243E-01-0.207E-03
 d Force = 0.6083287E+00[ 0.708E+00, 0.509E+00]  d Ewald  = 0.6087117E+00-0.383E-03


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


    POTLOK:  cpu time    0.1250: real time    0.1206


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.12092     -0.06973     -0.49579
     -0.00000      0.14277     -0.48736
      0.12092     -0.06973     -0.49579
     -0.00000     -0.00331      0.45988

 NEB: forces: par spring, perp REAL, dneb     0.060993    0.273286    0.000000
 NEB: distance to prev, next image, angle between     0.399030    0.386831  122.549763
 NEB: projections on to tangent (spring, REAL)    -0.060993    0.102431

 stress matrix after NEB project (eV)
     -0.73880      0.00000      0.00000
      0.00000     -0.65177      0.08204
      0.00000      0.08204     -0.77497
  FORCES: max atom, RMS     0.205558    0.140005
  FORCE total and by dimension    0.280010    0.203794
  Stress total and by dimension    1.258831    0.774968
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    3.7948294891653342E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.38942756      0.28972142     -0.03662627
     -0.00000000      0.73445390      0.44366809
     -0.38942756      0.28972142     -0.03662627
     -0.00000000     -1.31389673      0.21353373
 OPT: LBFGS, DeltaR:
     -0.00527916     -0.00187448      0.01353806
      0.00000000      0.01741413      0.01648091
      0.00527916     -0.00187448      0.01353806
      0.00000000     -0.01366517      0.05048147
 OPT: LBFGS, itr, rho:           19   9.9537970281434536     
 OPT: LBFGS, bound:           19
 OPT: LBFGS: positions in Cartesian coordinates
      3.81384838      3.96968067      3.81255522
      3.00000000      2.55743201      3.81189017
      2.18615162      3.96968067      3.81255522
      3.00000000      3.50249965      4.21933445
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.4844: real time    0.4884
    FEWALD:  cpu time    0.0000: real time    0.0004
    ORTHCH:  cpu time    0.0000: real time    0.0032
     LOOP+:  cpu time    3.2812: real time    3.2942


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1346
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0434
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0094
    MIXING:  cpu time    0.0000: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1961

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2705785E-02  (-0.5619202E+00)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2939867 magnetization 

 Broyden mixing:
  rms(total) = 0.42989E-01    rms(broyden)= 0.42202E-01
  rms(prec ) = 0.51973E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.85907713
  -Hartree energ DENC   =      -308.51472872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86639226
  PAW double counting   =       571.72832224     -573.28214741
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.75440507
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48790529 eV

  energy without entropy =      -19.49950110  energy(sigma->0) =      -19.49177056


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1331
    SETDIJ:  cpu time    0.0000: real time    0.0046
     EDDAV:  cpu time    0.0625: real time    0.0612
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0135
    MIXING:  cpu time    0.0000: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2183

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2212137E-02  (-0.4538437E-02)
 number of electron       8.0000044 magnetization 
 augmentation part        0.2969477 magnetization 

 Broyden mixing:
  rms(total) = 0.24835E-01    rms(broyden)= 0.24762E-01
  rms(prec ) = 0.32071E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1995
  1.1995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.85907713
  -Hartree energ DENC   =      -308.15635561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84429348
  PAW double counting   =       569.94219137     -571.48912533
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.09978275
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49011742 eV

  energy without entropy =      -19.50171324  energy(sigma->0) =      -19.49398270


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1409
    SETDIJ:  cpu time    0.0000: real time    0.0029
     EDDAV:  cpu time    0.0625: real time    0.0535
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0097
    MIXING:  cpu time    0.0000: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2122

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4971975E-03  (-0.1846952E-03)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2960827 magnetization 

 Broyden mixing:
  rms(total) = 0.13036E-01    rms(broyden)= 0.13032E-01
  rms(prec ) = 0.16170E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6075
  0.8543  2.3607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.85907713
  -Hartree energ DENC   =      -308.24134371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84674726
  PAW double counting   =       569.58567784     -571.13202112
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.01734190
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48962023 eV

  energy without entropy =      -19.50121604  energy(sigma->0) =      -19.49348550


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1420
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0625: real time    0.0491
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0104
    MIXING:  cpu time    0.0000: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2095

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5444626E-04  (-0.1058294E-03)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2958114 magnetization 

 Broyden mixing:
  rms(total) = 0.28732E-02    rms(broyden)= 0.28724E-02
  rms(prec ) = 0.43114E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5265
  2.4074  0.9911  1.1810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.85907713
  -Hartree energ DENC   =      -308.18543030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84130177
  PAW double counting   =       568.71025663     -570.25393374
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07053043
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48967467 eV

  energy without entropy =      -19.50127048  energy(sigma->0) =      -19.49353994


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1323
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0469: real time    0.0528
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0095
    MIXING:  cpu time    0.0000: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2037

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2874728E-04  (-0.1978643E-04)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2961619 magnetization 

 Broyden mixing:
  rms(total) = 0.12636E-02    rms(broyden)= 0.12602E-02
  rms(prec ) = 0.18292E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5110
  2.4745  0.8923  1.3385  1.3385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.85907713
  -Hartree energ DENC   =      -308.12433423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83797875
  PAW double counting   =       568.37460197     -569.91744748
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.12916384
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48970342 eV

  energy without entropy =      -19.50129923  energy(sigma->0) =      -19.49356869


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1278
    SETDIJ:  cpu time    0.0000: real time    0.0027
     EDDAV:  cpu time    0.0312: real time    0.0395
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0080
    MIXING:  cpu time    0.0000: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1822

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3048219E-04  (-0.1425063E-05)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2960789 magnetization 

 Broyden mixing:
  rms(total) = 0.81270E-03    rms(broyden)= 0.81261E-03
  rms(prec ) = 0.14017E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5691
  2.5272  0.9276  0.9276  1.7314  1.7314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.85907713
  -Hartree energ DENC   =      -308.13551755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83854217
  PAW double counting   =       568.38304997     -569.92620520
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11826469
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48973390 eV

  energy without entropy =      -19.50132971  energy(sigma->0) =      -19.49359917


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1378
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0427
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0094
    MIXING:  cpu time    0.0156: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1989

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3972224E-04  (-0.1564198E-05)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2961563 magnetization 

 Broyden mixing:
  rms(total) = 0.30829E-03    rms(broyden)= 0.30792E-03
  rms(prec ) = 0.58586E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5438
  2.4416  2.2618  0.9432  0.9432  1.3366  1.3366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.85907713
  -Hartree energ DENC   =      -308.11546551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83750943
  PAW double counting   =       568.27204916     -569.81516046
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13736766
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48977363 eV

  energy without entropy =      -19.50136944  energy(sigma->0) =      -19.49363890


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1177
    SETDIJ:  cpu time    0.0156: real time    0.0026
     EDDAV:  cpu time    0.0312: real time    0.0329
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0079
    MIXING:  cpu time    0.0156: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1678

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2414800E-04  (-0.4558558E-06)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2961735 magnetization 

 Broyden mixing:
  rms(total) = 0.32953E-03    rms(broyden)= 0.32944E-03
  rms(prec ) = 0.54557E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6567
  3.1400  2.5027  1.5838  1.5838  1.0241  1.0241  0.7385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.85907713
  -Hartree energ DENC   =      -308.10661289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83707699
  PAW double counting   =       568.24672981     -569.78973345
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14591963
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48979777 eV

  energy without entropy =      -19.50139358  energy(sigma->0) =      -19.49366304


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




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1179
    SETDIJ:  cpu time    0.0000: real time    0.0045
     EDDAV:  cpu time    0.0625: real time    0.0529
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0100
    MIXING:  cpu time    0.0156: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1947

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1550072E-04  (-0.4104185E-06)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2961417 magnetization 

 Broyden mixing:
  rms(total) = 0.76303E-04    rms(broyden)= 0.76173E-04
  rms(prec ) = 0.13933E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7036
  3.6540  2.5096  1.5917  1.4726  1.4726  1.0435  1.0435  0.8415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.85907713
  -Hartree energ DENC   =      -308.10929579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83724589
  PAW double counting   =       568.23140688     -569.77444644
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14338521
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48981327 eV

  energy without entropy =      -19.50140908  energy(sigma->0) =      -19.49367854


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




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1195
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0312: real time    0.0367
       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    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1784

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5081541E-05  (-0.6350933E-07)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2961424 magnetization 

 Broyden mixing:
  rms(total) = 0.67272E-04    rms(broyden)= 0.67259E-04
  rms(prec ) = 0.97237E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8366
  4.6559  2.5169  1.8365  1.8365  1.7674  1.0033  1.0033  1.0431  0.8660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.85907713
  -Hartree energ DENC   =      -308.10919489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83722872
  PAW double counting   =       568.22598689     -569.76902433
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14347615
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48981836 eV

  energy without entropy =      -19.50141417  energy(sigma->0) =      -19.49368363


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




--------------------------------------- Iteration     22(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1294
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0469: real time    0.0477
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0099
    MIXING:  cpu time    0.0000: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2002

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2287445E-05  (-0.3383681E-07)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2961429 magnetization 

 Broyden mixing:
  rms(total) = 0.29645E-04    rms(broyden)= 0.29640E-04
  rms(prec ) = 0.42803E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9314
  5.8901  2.6661  2.4355  1.5666  1.5666  1.2396  0.8245  1.0438  1.0438  1.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.85907713
  -Hartree energ DENC   =      -308.10942756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83722971
  PAW double counting   =       568.23619335     -569.77925154
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14322601
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48982064 eV

  energy without entropy =      -19.50141645  energy(sigma->0) =      -19.49368591


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




--------------------------------------- Iteration     22(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1260
    SETDIJ:  cpu time    0.0156: real time    0.0038
     EDDAV:  cpu time    0.0312: real time    0.0362
       DOS:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1667

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3392190E-06  (-0.3826431E-08)
 number of electron       8.0000043 magnetization 
 augmentation part        0.2961429 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        55.85907713
  -Hartree energ DENC   =      -308.10932808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83722354
  PAW double counting   =       568.23832927     -569.78138145
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14332566
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48982098 eV

  energy without entropy =      -19.50141679  energy(sigma->0) =      -19.49368625


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9237       2 -42.8587       3 -42.9237       4 -72.5635



 E-fermi :  -5.7757     XC(G=0):  -1.6749     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8746      2.00000
      2     -10.8948      2.00000
      3     -10.8582      2.00000
      4      -5.9440      2.00000
      5      -1.1405     -0.00000
      6       1.4729      0.00000
      7       1.6373      0.00000
      8       1.7601      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
  3.858  -0.775  -0.267   0.222  -0.466
 -0.775   0.182   0.054  -0.048   0.094
 -0.267   0.054   0.030  -0.012   0.027
  0.222  -0.048  -0.012   0.037  -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    0.0116
    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    0.0597
    FORCOR:  cpu time    0.1250: real time    0.1310
    FORHAR:  cpu time    0.0469: real time    0.0382
    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      70.53975    41.43581   -56.11651    -0.00000    -0.18614     0.00000
  Hartree   133.54996   107.10705    67.45265     0.00000    -0.00114    -0.00000
  E(xc)     -30.75512   -30.75691   -30.98738     0.00000     0.00070    -0.00000
  Local    -273.93324  -218.66081  -101.06965    -0.00000     0.09674    -0.00000
  n-local   -21.74547   -21.69026   -23.70144    -0.00000     0.01403    -0.00000
  augment     1.18685     1.18813     1.74368    -0.00000     0.00098     0.00000
  Kinetic   119.97274   119.91987   141.12388     0.00000    -0.01295    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.49744    -0.77004    -0.86768     0.00000    -0.08778     0.00000
  in kB      -2.37199    -3.67184    -4.13745     0.00000    -0.41857     0.00000
  external pressure =       -3.39 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 -.322E+02 0.247E+02   0.608E+02 0.356E+02 -.273E+02   -.571E+01 -.327E+01 0.262E+01   0.111E-04 0.899E-05 0.174E-05
   0.156E-13 0.642E+02 0.244E+02   0.465E-15 -.705E+02 -.268E+02   0.000E+00 0.645E+01 0.256E+01   0.113E-14 -.809E-05 0.530E-05
   0.550E+02 -.322E+02 0.247E+02   -.608E+02 0.356E+02 -.273E+02   0.571E+01 -.327E+01 0.262E+01   -.111E-04 0.899E-05 0.174E-05
   0.103E-12 0.395E+00 -.512E+02   0.951E-16 -.586E+00 0.814E+02   0.000E+00 -.454E-01 -.303E+02   0.714E-14 0.238E-04 -.385E-04
 -----------------------------------------------------------------------------------------------
   0.281E-12 0.139E+00 0.225E+02   0.951E-16 -.711E-14 0.000E+00   0.000E+00 -.139E+00 -.225E+02   0.787E-14 0.336E-04 -.297E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81385      3.96968      3.81256         0.081637      0.056112      0.015940
      3.00000      2.55743      3.81189         0.000000      0.124073      0.115936
      2.18615      3.96968      3.81256        -0.081637      0.056112      0.015940
      3.00000      3.50250      4.21933         0.000000     -0.236298     -0.147816
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000355     -0.001172


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.48982098 eV

  energy  without entropy=      -19.50141679  energy(sigma->0) =      -19.49368625

 d Force =-0.8595295E-03[-0.647E-02, 0.475E-02]  d Energy =-0.7910505E-03-0.685E-04
 d Force = 0.2605977E+00[ 0.332E+00, 0.189E+00]  d Ewald  = 0.2608355E+00-0.238E-03


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


    POTLOK:  cpu time    0.1250: real time    0.1227


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.13881     -0.07912     -0.45986
     -0.00000      0.15327     -0.46149
      0.13881     -0.07912     -0.45986
     -0.00000      0.00497      0.53805

 NEB: forces: par spring, perp REAL, dneb     0.052993    0.317185    0.000000
 NEB: distance to prev, next image, angle between     0.407671    0.418270  113.055903
 NEB: projections on to tangent (spring, REAL)     0.052993   -0.161399

 stress matrix after NEB project (eV)
     -0.49744      0.00000      0.00000
      0.00000     -0.77004     -0.08778
      0.00000     -0.08778     -0.86768
  FORCES: max atom, RMS     0.237461    0.160791
  FORCE total and by dimension    0.321582    0.235232
  Stress total and by dimension    1.268343    0.867684
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.12381828685690821     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.09812913     -0.07341628      0.15727437
     -0.00000000     -0.29219343     -0.02657234
      0.09812913     -0.07341628      0.15727437
     -0.00000000      0.43902598      0.05933243
 OPT: LBFGS, DeltaR:
     -0.00894511     -0.00491501      0.01034878
      0.00000000      0.00583294      0.00632017
      0.00894511     -0.00491501      0.01034878
      0.00000000      0.00399708      0.03585562
 OPT: LBFGS, itr, rho:           20   69.026677198815207     
 OPT: LBFGS, bound:           20
 OPT: LBFGS: positions in Cartesian coordinates
      3.81857339      3.97230105      3.80715004
      3.00000000      2.55432707      3.80878490
      2.18142661      3.97230105      3.80715004
      3.00000000      3.50036383      4.20020008
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0392
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0156: real time    0.0032
     LOOP+:  cpu time    2.7656: real time    2.7649


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1423
    SETDIJ:  cpu time    0.0000: real time    0.0049
     EDDAV:  cpu time    0.0469: real time    0.0408
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0156: real time    0.0159
    MIXING:  cpu time    0.0000: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2087

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1516214E-02  (-0.1609927E+00)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2986054 magnetization 

 Broyden mixing:
  rms(total) = 0.22508E-01    rms(broyden)= 0.22092E-01
  rms(prec ) = 0.26894E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03581613
  -Hartree energ DENC   =      -308.04298251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82976308
  PAW double counting   =       568.24054115     -569.78359119
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.38046781
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49133686 eV

  energy without entropy =      -19.50293267  energy(sigma->0) =      -19.49520213


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1503
    SETDIJ:  cpu time    0.0000: real time    0.0048
     EDDAV:  cpu time    0.0625: real time    0.0576
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0113
    MIXING:  cpu time    0.0156: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2294

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3500254E-03  (-0.9066493E-03)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2980823 magnetization 

 Broyden mixing:
  rms(total) = 0.12905E-01    rms(broyden)= 0.12867E-01
  rms(prec ) = 0.16227E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3988
  1.3988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03581613
  -Hartree energ DENC   =      -308.18899140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.83911480
  PAW double counting   =       569.63941202     -571.18541950
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.24120322
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49168688 eV

  energy without entropy =      -19.50328269  energy(sigma->0) =      -19.49555215


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1515
    SETDIJ:  cpu time    0.0156: real time    0.0050
     EDDAV:  cpu time    0.0469: real time    0.0447
       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    0.2188: real time    0.2186

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1170033E-03  (-0.4130356E-04)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2981868 magnetization 

 Broyden mixing:
  rms(total) = 0.52468E-02    rms(broyden)= 0.52436E-02
  rms(prec ) = 0.64196E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6934
  0.9955  2.3913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03581613
  -Hartree energ DENC   =      -308.23337018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84305107
  PAW double counting   =       569.93093956     -571.47860801
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19898273
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49156988 eV

  energy without entropy =      -19.50316569  energy(sigma->0) =      -19.49543515


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1409
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0469: real time    0.0455
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0139
    MIXING:  cpu time    0.0000: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2099

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3755417E-04  (-0.1657290E-04)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2982086 magnetization 

 Broyden mixing:
  rms(total) = 0.10093E-02    rms(broyden)= 0.10087E-02
  rms(prec ) = 0.14827E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5430
  2.3912  1.1189  1.1189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03581613
  -Hartree energ DENC   =      -308.27423160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84627154
  PAW double counting   =       570.14762411     -571.69656148
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16011041
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49160743 eV

  energy without entropy =      -19.50320324  energy(sigma->0) =      -19.49547270


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1378
    SETDIJ:  cpu time    0.0000: real time    0.0045
     EDDAV:  cpu time    0.0469: real time    0.0421
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0136
    MIXING:  cpu time    0.0000: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2035

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8978915E-05  (-0.1440658E-05)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2981690 magnetization 

 Broyden mixing:
  rms(total) = 0.52254E-03    rms(broyden)= 0.52165E-03
  rms(prec ) = 0.83339E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5397
  2.4955  0.9037  1.3797  1.3797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03581613
  -Hartree energ DENC   =      -308.27844831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84649919
  PAW double counting   =       570.28334792     -571.83242534
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15599028
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49161641 eV

  energy without entropy =      -19.50321222  energy(sigma->0) =      -19.49548168


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1274
    SETDIJ:  cpu time    0.0156: real time    0.0040
     EDDAV:  cpu time    0.0312: real time    0.0367
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0085
    MIXING:  cpu time    0.0000: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1804

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7805019E-05  (-0.1402668E-06)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2981669 magnetization 

 Broyden mixing:
  rms(total) = 0.18459E-03    rms(broyden)= 0.18433E-03
  rms(prec ) = 0.43739E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5835
  2.5013  1.9869  0.9126  1.1033  1.4133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03581613
  -Hartree energ DENC   =      -308.28259645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84673162
  PAW double counting   =       570.33286308     -571.88196959
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15205329
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49162422 eV

  energy without entropy =      -19.50322003  energy(sigma->0) =      -19.49548949


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




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1181
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0469: real time    0.0345
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0000: real time    0.0080
    MIXING:  cpu time    0.0156: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1708

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7798114E-05  (-0.7277769E-07)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2981687 magnetization 

 Broyden mixing:
  rms(total) = 0.97136E-04    rms(broyden)= 0.97123E-04
  rms(prec ) = 0.26775E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7241
  2.6671  2.6671  1.5348  1.5348  0.9134  1.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03581613
  -Hartree energ DENC   =      -308.28457091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84678150
  PAW double counting   =       570.33296525     -571.88202850
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15017976
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49163202 eV

  energy without entropy =      -19.50322783  energy(sigma->0) =      -19.49549729


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




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1223
    SETDIJ:  cpu time    0.0156: real time    0.0034
     EDDAV:  cpu time    0.0312: real time    0.0330
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0121
    MIXING:  cpu time    0.0000: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1791

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7368062E-05  (-0.1241325E-06)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2981676 magnetization 

 Broyden mixing:
  rms(total) = 0.53941E-04    rms(broyden)= 0.53933E-04
  rms(prec ) = 0.10572E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8042
  3.7038  2.5060  1.6817  1.6817  0.9006  1.0778  1.0778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03581613
  -Hartree energ DENC   =      -308.28804287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84692093
  PAW double counting   =       570.31523228     -571.86428614
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14686400
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49163938 eV

  energy without entropy =      -19.50323519  energy(sigma->0) =      -19.49550465


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




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1336
    SETDIJ:  cpu time    0.0000: real time    0.0027
     EDDAV:  cpu time    0.0312: real time    0.0339
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0103
    MIXING:  cpu time    0.0000: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1868

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1927882E-05  (-0.2476069E-07)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2981687 magnetization 

 Broyden mixing:
  rms(total) = 0.22952E-04    rms(broyden)= 0.22947E-04
  rms(prec ) = 0.48412E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0336
  5.2499  2.4862  2.4862  1.5696  1.5696  1.0087  1.0087  0.8897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03581613
  -Hartree energ DENC   =      -308.28832454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84693745
  PAW double counting   =       570.31254291     -571.86160050
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14659705
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49164131 eV

  energy without entropy =      -19.50323712  energy(sigma->0) =      -19.49550658


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




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1157
    SETDIJ:  cpu time    0.0156: real time    0.0032
     EDDAV:  cpu time    0.0312: real time    0.0412
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1603

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7158010E-06  (-0.1023750E-07)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2981687 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03581613
  -Hartree energ DENC   =      -308.28795122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84692520
  PAW double counting   =       570.31488963     -571.86395092
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14695513
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49164203 eV

  energy without entropy =      -19.50323784  energy(sigma->0) =      -19.49550730


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9117       2 -42.9073       3 -42.9117       4 -72.5500



 E-fermi :  -5.7150     XC(G=0):  -1.6747     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8487      2.00000
      2     -10.9226      2.00000
      3     -10.9189      2.00000
      4      -5.8833      2.00000
      5      -1.1363     -0.00000
      6       1.4667      0.00000
      7       1.6385      0.00000
      8       1.7673      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  -0.269   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    0.0079
    FORLOC:  cpu time    0.0000: real time    0.0073
    FORNL :  cpu time    0.0156: real time    0.0079
    STRESS:  cpu time    0.0625: real time    0.0625
    FORCOR:  cpu time    0.1094: real time    0.1221
    FORHAR:  cpu time    0.0469: real time    0.0434
    MIXING:  cpu time    0.0000: real time    0.0061
    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      71.40233    42.99473   -58.36127    -0.00000    -0.13563     0.00000
  Hartree   133.84133   107.41114    67.03530     0.00000    -0.04291    -0.00000
  E(xc)     -30.76062   -30.76129   -31.00809    -0.00000    -0.00019     0.00000
  Local    -274.89114  -220.05166   -98.97171     0.00000     0.14321    -0.00000
  n-local   -21.81894   -21.79829   -23.79711    -0.00000    -0.00330    -0.00000
  augment     1.18816     1.18725     1.76554    -0.00000     0.00135    -0.00000
  Kinetic   119.73370   119.62875   141.83766     0.00000     0.04209    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.61809    -0.70227    -0.81259     0.00000     0.00462     0.00000
  in kB      -2.94728    -3.34870    -3.87476     0.00000     0.02201     0.00000
  external pressure =       -3.39 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 0.238E+02   0.610E+02 0.358E+02 -.263E+02   -.573E+01 -.330E+01 0.252E+01   -.387E-05 0.219E-05 -.236E-04
   0.140E-13 0.649E+02 0.236E+02   0.447E-15 -.715E+02 -.261E+02   0.000E+00 0.661E+01 0.250E+01   0.166E-14 0.120E-04 -.181E-04
   0.552E+02 -.325E+02 0.238E+02   -.610E+02 0.358E+02 -.263E+02   0.573E+01 -.330E+01 0.252E+01   0.387E-05 0.219E-05 -.236E-04
   0.104E-12 0.789E-01 -.493E+02   -.212E-13 -.641E-01 0.788E+02   0.000E+00 -.195E-01 -.295E+02   0.242E-14 -.324E-04 -.386E-03
 -----------------------------------------------------------------------------------------------
   0.253E-12 0.150E-01 0.220E+02   -.701E-14 0.350E-14 0.142E-13   0.000E+00 -.148E-01 -.220E+02   0.455E-14 -.161E-04 -.451E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81857      3.97230      3.80715         0.007493      0.004334      0.001224
      3.00000      2.55433      3.80878         0.000000     -0.003882      0.001730
      2.18143      3.97230      3.80715        -0.007493      0.004334      0.001224
      3.00000      3.50036      4.20020         0.000000     -0.004786     -0.004178
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000198     -0.000599


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49164203 eV

  energy  without entropy=      -19.50323784  energy(sigma->0) =      -19.49550730

 d Force = 0.1829084E-02[ 0.177E-03, 0.348E-02]  d Energy = 0.1821045E-02 0.804E-05
 d Force =-0.1766961E+00[-0.156E+00,-0.197E+00]  d Ewald  =-0.1767390E+00 0.429E-04


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


    POTLOK:  cpu time    0.1250: real time    0.1229


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.12977     -0.07446     -0.47939
     -0.00000      0.14845     -0.47532
      0.12977     -0.07446     -0.47939
     -0.00000      0.00047      0.49762

 NEB: forces: par spring, perp REAL, dneb     0.003926    0.012601    0.000000
 NEB: distance to prev, next image, angle between     0.402278    0.401493  118.021505
 NEB: projections on to tangent (spring, REAL)    -0.003926   -0.007243

 stress matrix after NEB project (eV)
     -0.61809      0.00000      0.00000
      0.00000     -0.70227      0.00462
      0.00000      0.00462     -0.81259
  FORCES: max atom, RMS     0.008168    0.006599
  FORCE total and by dimension    0.013199    0.007062
  Stress total and by dimension    1.239180    0.812594
 OPT: skip step - force has converged


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    2.5156: real time    2.5408
    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):       58.531
                            User time (sec):       53.141
                          System time (sec):        5.391
                         Elapsed time (sec):       59.164
  
                   Maximum memory used (kb):       54504.
                   Average memory used (kb):           0.
  
                          Minor page faults:       951902
                          Major page faults:            0
                 Voluntary context switches:            0
