 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  0.500-   4 0.95
   2  0.500  0.365  0.500-   4 0.95
   3  0.364  0.567  0.500-   4 0.95
   4  0.500  0.500  0.500-   1 0.95   3 0.95   2 0.95

  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  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_2v.


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  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 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     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    4    -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  0.50000000
   0.50000000  0.36498500  0.50000000
   0.36357200  0.56745700  0.50000000
   0.50000000  0.50000000  0.50000000

 position of ions in cartesian coordinates  (Angst):
   3.81856800  3.97219900  4.00000000
   3.00000000  2.55489500  4.00000000
   2.18143200  3.97219900  4.00000000
   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    0.0032
 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    0.0016


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


    POTLOK:  cpu time    0.1562: real time    0.1388
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0312: real time    0.0413
       DOS:  cpu time    0.0156: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0176
    MIXING:  cpu time    0.0000: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2061

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1935455E+02  (-0.9015050E+00)
 number of electron       8.0000070 magnetization 
 augmentation part        0.3910506 magnetization 

 Broyden mixing:
  rms(total) = 0.33606E+00    rms(broyden)= 0.33595E+00
  rms(prec ) = 0.50723E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        73.50991811
  -Hartree energ DENC   =      -310.95235061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97610768
  PAW double counting   =       611.86082292     -613.52651926
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -111.83211644
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.35455333 eV

  energy without entropy =      -19.36614914  energy(sigma->0) =      -19.35841860


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




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


    POTLOK:  cpu time    0.1406: real time    0.1367
    SETDIJ:  cpu time    0.0000: real time    0.0025
     EDDAV:  cpu time    0.0469: real time    0.0463
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0153
    MIXING:  cpu time    0.0000: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2052

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3574417E+00  (-0.1410386E+00)
 number of electron       8.0000066 magnetization 
 augmentation part        0.3612794 magnetization 

 Broyden mixing:
  rms(total) = 0.92773E-01    rms(broyden)= 0.92587E-01
  rms(prec ) = 0.12352E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1566
  1.1566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        73.50991811
  -Hartree energ DENC   =      -319.48513639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.44725911
  PAW double counting   =       645.65936953     -647.40192671
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -103.33617952
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.99711159 eV

  energy without entropy =      -19.00870740  energy(sigma->0) =      -19.00097686


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




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


    POTLOK:  cpu time    0.1250: real time    0.1269
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0625: real time    0.0489
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0147
    MIXING:  cpu time    0.0156: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2001

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9973654E-02  (-0.7619124E-02)
 number of electron       8.0000066 magnetization 
 augmentation part        0.3552427 magnetization 

 Broyden mixing:
  rms(total) = 0.64778E-01    rms(broyden)= 0.64737E-01
  rms(prec ) = 0.73711E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7548
  1.2573  2.2523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        73.50991811
  -Hartree energ DENC   =      -321.52020080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.56002654
  PAW double counting   =       661.23626689     -662.98227883
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -101.40045412
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98713794 eV

  energy without entropy =      -18.99873375  energy(sigma->0) =      -18.99100321


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




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


    POTLOK:  cpu time    0.1250: real time    0.1279
    SETDIJ:  cpu time    0.0000: real time    0.0027
     EDDAV:  cpu time    0.0469: real time    0.0427
       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    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1917

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8798685E-03  (-0.1166358E-02)
 number of electron       8.0000066 magnetization 
 augmentation part        0.3576448 magnetization 

 Broyden mixing:
  rms(total) = 0.18686E-01    rms(broyden)= 0.18686E-01
  rms(prec ) = 0.26632E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5061
  2.4675  1.0254  1.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        73.50991811
  -Hartree energ DENC   =      -321.78973411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.57691942
  PAW double counting   =       683.15792487     -684.88559170
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -101.16527893
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98625807 eV

  energy without entropy =      -18.99785388  energy(sigma->0) =      -18.99012334


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




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


    POTLOK:  cpu time    0.1406: real time    0.1334
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0469: real time    0.0536
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0163
    MIXING:  cpu time    0.0156: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2101

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6715279E-03  (-0.4318595E-03)
 number of electron       8.0000066 magnetization 
 augmentation part        0.3559730 magnetization 

 Broyden mixing:
  rms(total) = 0.45080E-02    rms(broyden)= 0.44976E-02
  rms(prec ) = 0.69485E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6756
  2.6404  1.9402  1.0609  1.0609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        73.50991811
  -Hartree energ DENC   =      -322.22194129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59953052
  PAW double counting   =       682.51004722     -684.24153603
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -100.75118935
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98558654 eV

  energy without entropy =      -18.99718235  energy(sigma->0) =      -18.98945181


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




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


    POTLOK:  cpu time    0.1094: real time    0.1174
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0488
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0105
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1849

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4923798E-03  (-0.8410981E-05)
 number of electron       8.0000066 magnetization 
 augmentation part        0.3561169 magnetization 

 Broyden mixing:
  rms(total) = 0.27065E-02    rms(broyden)= 0.27064E-02
  rms(prec ) = 0.40614E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6917
  2.9671  2.4226  1.0111  1.0111  1.0466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        73.50991811
  -Hartree energ DENC   =      -322.29852853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60087161
  PAW double counting   =       680.01244009     -681.74256128
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -100.67780320
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98607892 eV

  energy without entropy =      -18.99767473  energy(sigma->0) =      -18.98994419


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




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


    POTLOK:  cpu time    0.1250: real time    0.1138
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0500
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0156: real time    0.0114
    MIXING:  cpu time    0.0000: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1881

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1398826E-03  (-0.1693980E-04)
 number of electron       8.0000066 magnetization 
 augmentation part        0.3557978 magnetization 

 Broyden mixing:
  rms(total) = 0.15436E-02    rms(broyden)= 0.15419E-02
  rms(prec ) = 0.19969E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9890
  3.8633  2.6002  2.3458  1.0162  1.0162  1.0922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        73.50991811
  -Hartree energ DENC   =      -322.39599980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60542460
  PAW double counting   =       679.30271231     -681.03375916
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -100.58409913
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98621880 eV

  energy without entropy =      -18.99781461  energy(sigma->0) =      -18.99008407


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




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


    POTLOK:  cpu time    0.1562: real time    0.1416
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0312: real time    0.0469
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0312: real time    0.0136
    MIXING:  cpu time    0.0000: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2149

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1323982E-03  (-0.2531006E-05)
 number of electron       8.0000066 magnetization 
 augmentation part        0.3558739 magnetization 

 Broyden mixing:
  rms(total) = 0.18380E-03    rms(broyden)= 0.18371E-03
  rms(prec ) = 0.35746E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9725
  4.1994  2.6482  2.4035  1.4631  1.0584  1.0174  1.0174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        73.50991811
  -Hartree energ DENC   =      -322.39809386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60544032
  PAW double counting   =       679.99933755     -681.73039290
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -100.58214470
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98635120 eV

  energy without entropy =      -18.99794701  energy(sigma->0) =      -18.99021647


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




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


    POTLOK:  cpu time    0.1406: real time    0.1309
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0469
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0123
    MIXING:  cpu time    0.0000: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2024

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2192371E-04  (-0.1684809E-06)
 number of electron       8.0000066 magnetization 
 augmentation part        0.3558592 magnetization 

 Broyden mixing:
  rms(total) = 0.10160E-03    rms(broyden)= 0.10154E-03
  rms(prec ) = 0.19567E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1101
  4.9061  3.0079  2.5428  2.2992  1.0261  1.0261  1.0889  0.9834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        73.50991811
  -Hartree energ DENC   =      -322.40411874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60568261
  PAW double counting   =       680.05611320     -681.78718514
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -100.57636743
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98637312 eV

  energy without entropy =      -18.99796894  energy(sigma->0) =      -18.99023839


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




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


    POTLOK:  cpu time    0.1250: real time    0.1286
    SETDIJ:  cpu time    0.0156: real time    0.0031
     EDDAV:  cpu time    0.0312: real time    0.0445
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0146
    MIXING:  cpu time    0.0000: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1977

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1250093E-04  (-0.1177296E-06)
 number of electron       8.0000066 magnetization 
 augmentation part        0.3558604 magnetization 

 Broyden mixing:
  rms(total) = 0.62728E-04    rms(broyden)= 0.62724E-04
  rms(prec ) = 0.84831E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0773
  5.0879  3.2838  2.5387  2.3492  1.0254  1.0254  0.9994  0.9994  1.3866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        73.50991811
  -Hartree energ DENC   =      -322.40235570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60552322
  PAW double counting   =       680.04161866     -681.77265525
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -100.57801894
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98638563 eV

  energy without entropy =      -18.99798144  energy(sigma->0) =      -18.99025090


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




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


    POTLOK:  cpu time    0.1250: real time    0.1203
    SETDIJ:  cpu time    0.0156: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0506
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0112
    MIXING:  cpu time    0.0156: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1945

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1450960E-05  (-0.1115835E-07)
 number of electron       8.0000066 magnetization 
 augmentation part        0.3558654 magnetization 

 Broyden mixing:
  rms(total) = 0.31786E-04    rms(broyden)= 0.31767E-04
  rms(prec ) = 0.43623E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2076
  5.4086  3.7334  2.8679  2.5640  2.3302  1.0176  1.0176  0.9711  1.0828  1.0828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        73.50991811
  -Hartree energ DENC   =      -322.40066664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60543506
  PAW double counting   =       680.01834826     -681.74937297
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -100.57963319
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98638708 eV

  energy without entropy =      -18.99798289  energy(sigma->0) =      -18.99025235


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




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


    POTLOK:  cpu time    0.1250: real time    0.1194
    SETDIJ:  cpu time    0.0000: real time    0.0055
     EDDAV:  cpu time    0.0625: real time    0.0550
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1801

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5078958E-06  (-0.4279345E-08)
 number of electron       8.0000066 magnetization 
 augmentation part        0.3558654 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        73.50991811
  -Hartree energ DENC   =      -322.40110476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.60546689
  PAW double counting   =       680.00055015     -681.73158349
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -100.57921876
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.98638758 eV

  energy without entropy =      -18.99798339  energy(sigma->0) =      -18.99025285


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.8223       2 -43.8171       3 -43.8223       4 -72.3394



 E-fermi :  -5.0365     XC(G=0):  -1.6652     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0873      2.00000
      2     -11.9990      2.00000
      3     -11.9984      2.00000
      4      -5.2049      2.00000
      5      -0.9869     -0.00000
      6       1.5005      0.00000
      7       1.6824      0.00000
      8       1.8760      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
 -2.368  -4.087   0.001   0.000   0.002
 -4.087  -6.967   0.005   0.000   0.008
  0.001   0.005  -0.323  -0.000   0.005
  0.000   0.000  -0.000  -0.326   0.000
  0.002   0.008   0.005   0.000  -0.317
 total augmentation occupancy for first ion, spin component:           1
  4.113  -0.787  -0.372   0.000  -0.644
 -0.787   0.177   0.070   0.000   0.120
 -0.372   0.070   0.047   0.000   0.051
  0.000   0.000   0.000   0.045   0.000
 -0.644   0.120   0.051   0.000   0.106


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


    CHARGE:  cpu time    0.0000: real time    0.0100
    FORLOC:  cpu time    0.0156: real time    0.0083
    FORNL :  cpu time    0.0156: real time    0.0070
    STRESS:  cpu time    0.0625: real time    0.0596
    FORCOR:  cpu time    0.1250: real time    0.1360
    FORHAR:  cpu time    0.0469: real time    0.0424
    MIXING:  cpu time    0.0000: real time    0.0063
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      96.04386    67.42999   -89.96396    -0.00000    -0.00000     0.00000
  Hartree   141.66594   115.02694    65.70746    -0.00000    -0.00000    -0.00000
  E(xc)     -31.49814   -31.49911   -31.93684    -0.00000    -0.00000    -0.00000
  Local    -299.41056  -244.18120   -75.83028     0.00000     0.00000     0.00000
  n-local   -25.02964   -25.02020   -26.64199    -0.00000    -0.00000    -0.00000
  augment     1.18893     1.19065     2.21075     0.00000    -0.00000     0.00000
  Kinetic   120.38557   120.35746   154.86524    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.03305     3.99161    -0.90252     0.00000     0.00000     0.00000
  in kB      19.23112    19.03354    -4.30357     0.00000     0.00000     0.00000
  external pressure =       11.32 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
 -----------------------------------------------------------------------------------------------
   -.649E+02 -.381E+02 -.128E-06   0.758E+02 0.443E+02 -.305E-17   -.791E+01 -.456E+01 0.000E+00   -.412E-04 -.345E-04 0.529E-15
   0.191E-13 0.760E+02 0.198E-06   0.493E-15 -.886E+02 0.334E-17   0.000E+00 0.913E+01 0.000E+00   0.129E-14 0.533E-04 0.384E-15
   0.649E+02 -.381E+02 0.214E-06   -.758E+02 0.443E+02 -.487E-17   0.791E+01 -.456E+01 0.000E+00   0.412E-04 -.345E-04 0.249E-16
   0.967E-13 0.751E-01 0.516E-12   -.141E-13 -.932E-01 0.458E-17   0.000E+00 0.295E-01 0.000E+00   0.968E-14 -.158E-03 -.680E-15
 -----------------------------------------------------------------------------------------------
   0.225E-12 -.327E-01 0.284E-06   0.951E-16 -.555E-16 0.000E+00   -.888E-15 0.333E-01 0.000E+00   0.105E-13 -.174E-03 0.257E-15


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81857      3.97220      4.00000         2.966861      1.709827      0.000000
      3.00000      2.55489      4.00000         0.000000     -3.430738      0.000000
      2.18143      3.97220      4.00000        -2.966861      1.709827      0.000000
      3.00000      3.50000      4.00000         0.000000      0.011084      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000484      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.98638758 eV

  energy  without entropy=      -18.99798339  energy(sigma->0) =      -18.99025285



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


    POTLOK:  cpu time    0.1250: real time    0.1398


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.241481    0.241481

 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    5.934782    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    0.000000

 stress matrix after NEB project (eV)
      4.03305      0.00000      0.00000
      0.00000      3.99161      0.00000
      0.00000      0.00000     -0.90252
  FORCES: max atom, RMS     3.430738    2.967391
  FORCE total and by dimension    5.934782    3.430738
  Stress total and by dimension    5.745692    4.033047
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, initial finite difference
 OPT: LBFGS: positions in Cartesian coordinates
      3.82029034      3.97319160      4.00000000
      3.00000000      2.55290337      4.00000000
      2.17970966      3.97319160      4.00000000
      3.00000000      3.50000643      4.00000000
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    1.2969: real time    1.3438
    FEWALD:  cpu time    0.0000: real time    0.0009
    ORTHCH:  cpu time    0.0156: real time    0.0031
     LOOP+:  cpu time    4.0938: real time    4.1383


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


    POTLOK:  cpu time    0.1406: real time    0.1410
    SETDIJ:  cpu time    0.0000: real time    0.0039
     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    0.0149
    MIXING:  cpu time    0.0000: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2212

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2012758E-01  (-0.6367446E-03)
 number of electron       8.0000065 magnetization 
 augmentation part        0.3544101 magnetization 

 Broyden mixing:
  rms(total) = 0.60786E-02    rms(broyden)= 0.60751E-02
  rms(prec ) = 0.84352E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        72.98548141
  -Hartree energ DENC   =      -322.14735289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.59179710
  PAW double counting   =       680.00816812     -681.73919802
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -100.31499464
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.00651465 eV

  energy without entropy =      -19.01811046  energy(sigma->0) =      -19.01037992


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




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


    POTLOK:  cpu time    0.1250: real time    0.1308
    SETDIJ:  cpu time    0.0000: real time    0.0025
     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    0.0127
    MIXING:  cpu time    0.0000: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1904

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8465576E-04  (-0.3513323E-04)
 number of electron       8.0000065 magnetization 
 augmentation part        0.3548478 magnetization 

 Broyden mixing:
  rms(total) = 0.22652E-02    rms(broyden)= 0.22617E-02
  rms(prec ) = 0.26005E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2847
  1.2847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        72.98548141
  -Hartree energ DENC   =      -322.01895214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58446368
  PAW double counting   =       678.82779250     -680.55679475
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -100.43800498
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.00643000 eV

  energy without entropy =      -19.01802581  energy(sigma->0) =      -19.01029527


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




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


    POTLOK:  cpu time    0.1562: real time    0.1561
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0938: real time    0.0833
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0000: real time    0.0385
    MIXING:  cpu time    0.0156: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.2656: real time    0.2893

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2408372E-05  (-0.2200090E-05)
 number of electron       8.0000065 magnetization 
 augmentation part        0.3549553 magnetization 

 Broyden mixing:
  rms(total) = 0.14373E-02    rms(broyden)= 0.14366E-02
  rms(prec ) = 0.15429E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9378
  1.2558  2.6197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        72.98548141
  -Hartree energ DENC   =      -321.99395665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58299836
  PAW double counting   =       678.06385539     -679.79214124
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -100.46224915
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.00642759 eV

  energy without entropy =      -19.01802340  energy(sigma->0) =      -19.01029286


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




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


    POTLOK:  cpu time    0.1406: real time    0.1615
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0469: real time    0.0497
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2146

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4569330E-06  (-0.6798558E-06)
 number of electron       8.0000065 magnetization 
 augmentation part        0.3549553 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        72.98548141
  -Hartree energ DENC   =      -322.00468810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.58349168
  PAW double counting   =       677.13313375     -678.86106018
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -100.45237088
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.00642805 eV

  energy without entropy =      -19.01802386  energy(sigma->0) =      -19.01029332


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.7916       2 -43.7864       3 -43.7916       4 -72.3369



 E-fermi :  -5.0317     XC(G=0):  -1.6611     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0646      2.00000
      2     -11.9811      2.00000
      3     -11.9804      2.00000
      4      -5.2001      2.00000
      5      -0.9896     -0.00000
      6       1.5092      0.00000
      7       1.6820      0.00000
      8       1.8710      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
 -2.368  -4.086   0.001  -0.000   0.002
 -4.086  -6.966   0.005  -0.000   0.008
  0.001   0.005  -0.323   0.000   0.005
 -0.000  -0.000   0.000  -0.326   0.000
  0.002   0.008   0.005   0.000  -0.317
 total augmentation occupancy for first ion, spin component:           1
  4.109  -0.788  -0.370   0.000  -0.640
 -0.788   0.177   0.069   0.000   0.120
 -0.370   0.069   0.046   0.000   0.050
  0.000   0.000   0.000   0.045   0.000
 -0.640   0.120   0.050   0.000   0.104


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


    CHARGE:  cpu time    0.0156: real time    0.0171
    FORLOC:  cpu time    0.0000: real time    0.0113
    FORNL :  cpu time    0.0156: real time    0.0103
    STRESS:  cpu time    0.0938: real time    0.0972
    FORCOR:  cpu time    0.1562: real time    0.1596
    FORHAR:  cpu time    0.0312: real time    0.0445
    MIXING:  cpu time    0.0156: 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      95.78168    67.16894   -89.96515    -0.00000    -0.00000    -0.00000
  Hartree   141.53086   114.89672    65.55340    -0.00000    -0.00000    -0.00000
  E(xc)     -31.47425   -31.47523   -31.91380     0.00000    -0.00000     0.00000
  Local    -299.13123  -243.90857   -75.62599     0.00000    -0.00000     0.00000
  n-local   -24.96301   -24.95333   -26.59608    -0.00000    -0.00000    -0.00000
  augment     1.18937     1.19119     2.20706    -0.00000     0.00000     0.00000
  Kinetic   120.22754   120.19869   154.74507    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.84803     3.80550    -0.90841     0.00000     0.00000     0.00000
  in kB      18.34891    18.14608    -4.33164     0.00000     0.00000     0.00000
  external pressure =       10.72 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
 -----------------------------------------------------------------------------------------------
   -.647E+02 -.380E+02 -.133E-06   0.755E+02 0.442E+02 -.970E-17   -.786E+01 -.453E+01 0.000E+00   -.192E-02 -.107E-02 0.184E-14
   0.194E-13 0.759E+02 0.183E-06   0.592E-16 -.882E+02 -.867E-17   0.000E+00 0.907E+01 0.000E+00   -.110E-16 0.222E-02 0.313E-14
   0.647E+02 -.380E+02 0.213E-06   -.755E+02 0.442E+02 -.939E-17   0.786E+01 -.453E+01 0.000E+00   0.192E-02 -.107E-02 0.152E-14
   0.958E-13 0.761E-01 0.225E-08   0.951E-16 -.955E-01 0.278E-16   0.000E+00 0.296E-01 0.000E+00   -.148E-14 0.145E-03 0.135E-13
 -----------------------------------------------------------------------------------------------
   0.238E-12 -.331E-01 0.266E-06   0.951E-16 -.555E-16 0.000E+00   -.888E-15 0.331E-01 0.000E+00   -.346E-14 0.224E-03 0.200E-13


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.82029      3.97319      4.00000         2.850898      1.643064      0.000000
      3.00000      2.55290      4.00000         0.000000     -3.296425      0.000000
      2.17971      3.97319      4.00000        -2.850898      1.643064      0.000000
      3.00000      3.50001      4.00000         0.000000      0.010298      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000223      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.00642805 eV

  energy  without entropy=      -19.01802386  energy(sigma->0) =      -19.01029332

 d Force = 0.2004733E-01[ 0.196E-01, 0.204E-01]  d Energy = 0.2004046E-01 0.686E-05
 d Force = 0.5244379E+00[ 0.523E+00, 0.526E+00]  d Ewald  = 0.5244367E+00 0.118E-05


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


    POTLOK:  cpu time    0.1094: real time    0.1184


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.232549    0.232549

 NEB: Tangent
 ----------------------------------------------
      0.00000      0.00000     -0.57747
      0.00000     -0.00000     -0.57710
     -0.00000      0.00000     -0.57747
      0.00000      0.00000      0.00339

 NEB: forces: par spring, perp REAL, dneb     0.000000    5.702725    0.000000
 NEB: distance to prev, next image, angle between     0.340553    0.340553  179.610558
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

 stress matrix after NEB project (eV)
      3.84803      0.00000      0.00000
      0.00000      3.80550      0.00000
      0.00000      0.00000     -0.90841
  FORCES: max atom, RMS     3.296425    2.851363
  FORCE total and by dimension    5.702725    3.296425
  Stress total and by dimension    5.487658    3.848034
 
 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
      3.84288174      3.98621175      4.00000000
      3.00000000      2.52678147      4.00000000
      2.15711826      3.98621175      4.00000000
      3.00000000      3.50008804      4.00000000
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0341
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0156: real time    0.0038
     LOOP+:  cpu time    1.3438: real time    1.4249


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


    POTLOK:  cpu time    0.1406: real time    0.1498
    SETDIJ:  cpu time    0.0156: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0460
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0151
    MIXING:  cpu time    0.0000: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2194

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2058414E+00  (-0.1058223E+00)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3366814 magnetization 

 Broyden mixing:
  rms(total) = 0.77193E-01    rms(broyden)= 0.77152E-01
  rms(prec ) = 0.10756E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        66.31169741
  -Hartree energ DENC   =      -318.69497837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.40593255
  PAW double counting   =       677.17540509     -678.90325831
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11665166
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.21226900 eV

  energy without entropy =      -19.22386481  energy(sigma->0) =      -19.21613427


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




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


    POTLOK:  cpu time    0.1250: real time    0.1312
    SETDIJ:  cpu time    0.0156: real time    0.0037
     EDDAV:  cpu time    0.0625: real time    0.0629
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0215
    MIXING:  cpu time    0.0000: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2265

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1342913E-01  (-0.5996413E-02)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3424270 magnetization 

 Broyden mixing:
  rms(total) = 0.29563E-01    rms(broyden)= 0.29523E-01
  rms(prec ) = 0.33381E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2348
  1.2348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        66.31169741
  -Hartree energ DENC   =      -317.06237419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.31255679
  PAW double counting   =       662.07362957     -663.77628628
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.66764746
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.19883987 eV

  energy without entropy =      -19.21043568  energy(sigma->0) =      -19.20270514


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




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


    POTLOK:  cpu time    0.1719: real time    0.1835
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0781: real time    0.0762
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0167
    MIXING:  cpu time    0.0156: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.2812: real time    0.2847

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3720243E-03  (-0.1918264E-03)
 number of electron       8.0000052 magnetization 
 augmentation part        0.3434836 magnetization 

 Broyden mixing:
  rms(total) = 0.17330E-01    rms(broyden)= 0.17324E-01
  rms(prec ) = 0.18666E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9737
  1.1877  2.7597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        66.31169741
  -Hartree energ DENC   =      -316.80091054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.29677715
  PAW double counting   =       652.43894475     -654.13351236
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.92104854
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.19846785 eV

  energy without entropy =      -19.21006366  energy(sigma->0) =      -19.20233312


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




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


    POTLOK:  cpu time    0.1250: real time    0.1435
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0514
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0312: real time    0.0177
    MIXING:  cpu time    0.0000: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2204

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2737866E-04  (-0.5376719E-04)
 number of electron       8.0000052 magnetization 
 augmentation part        0.3431616 magnetization 

 Broyden mixing:
  rms(total) = 0.34352E-02    rms(broyden)= 0.34350E-02
  rms(prec ) = 0.44763E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5310
  2.4285  1.0823  1.0823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        66.31169741
  -Hartree energ DENC   =      -316.86097159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.29876070
  PAW double counting   =       640.31134867     -642.00042206
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.86849263
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.19849522 eV

  energy without entropy =      -19.21009103  energy(sigma->0) =      -19.20236049


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




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


    POTLOK:  cpu time    0.1406: real time    0.1429
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0781: real time    0.0829
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0312: real time    0.0177
    MIXING:  cpu time    0.0000: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.2500: real time    0.2525

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2566582E-05  (-0.1093290E-04)
 number of electron       8.0000052 magnetization 
 augmentation part        0.3434083 magnetization 

 Broyden mixing:
  rms(total) = 0.50166E-03    rms(broyden)= 0.49948E-03
  rms(prec ) = 0.99901E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5638
  2.4092  1.7269  1.0595  1.0595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        66.31169741
  -Hartree energ DENC   =      -316.80758256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.29619306
  PAW double counting   =       641.38811154     -643.07714377
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.91935262
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.19849266 eV

  energy without entropy =      -19.21008847  energy(sigma->0) =      -19.20235793


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




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


    POTLOK:  cpu time    0.1406: real time    0.1369
    SETDIJ:  cpu time    0.0000: real time    0.0036
     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    0.0160
    MIXING:  cpu time    0.0156: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2051

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2802368E-04  (-0.3127397E-06)
 number of electron       8.0000052 magnetization 
 augmentation part        0.3433788 magnetization 

 Broyden mixing:
  rms(total) = 0.21284E-03    rms(broyden)= 0.21279E-03
  rms(prec ) = 0.54538E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6616
  2.7950  2.3832  1.1125  1.0088  1.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        66.31169741
  -Hartree energ DENC   =      -316.81937362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.29711820
  PAW double counting   =       641.26542152     -642.95451698
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.90845149
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.19852068 eV

  energy without entropy =      -19.21011649  energy(sigma->0) =      -19.20238595


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




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


    POTLOK:  cpu time    0.1250: real time    0.1191
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0468
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0123
    MIXING:  cpu time    0.0000: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1883

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2350573E-04  (-0.2058073E-06)
 number of electron       8.0000052 magnetization 
 augmentation part        0.3433903 magnetization 

 Broyden mixing:
  rms(total) = 0.13127E-03    rms(broyden)= 0.13123E-03
  rms(prec ) = 0.28523E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9621
  3.8637  2.5219  2.2889  1.0272  1.0272  1.0438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        66.31169741
  -Hartree energ DENC   =      -316.81786042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.29722574
  PAW double counting   =       641.14847376     -642.83750791
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.91015704
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.19854419 eV

  energy without entropy =      -19.21014000  energy(sigma->0) =      -19.20240946


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




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


    POTLOK:  cpu time    0.1250: real time    0.1212
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0469: real time    0.0482
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0156: real time    0.0189
    MIXING:  cpu time    0.0156: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1983

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1648172E-04  (-0.1984531E-06)
 number of electron       8.0000052 magnetization 
 augmentation part        0.3433861 magnetization 

 Broyden mixing:
  rms(total) = 0.38902E-04    rms(broyden)= 0.38892E-04
  rms(prec ) = 0.82570E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0875
  4.7865  2.7962  2.3633  1.0091  1.0406  1.0406  1.5762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        66.31169741
  -Hartree energ DENC   =      -316.81497669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.29708267
  PAW double counting   =       641.18111233     -642.87017133
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.91288934
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.19856067 eV

  energy without entropy =      -19.21015648  energy(sigma->0) =      -19.20242594


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




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


    POTLOK:  cpu time    0.1250: real time    0.1329
    SETDIJ:  cpu time    0.0000: real time    0.0029
     EDDAV:  cpu time    0.0781: real time    0.0755
       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    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2306

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2572764E-05  (-0.1445689E-07)
 number of electron       8.0000052 magnetization 
 augmentation part        0.3433848 magnetization 

 Broyden mixing:
  rms(total) = 0.37066E-04    rms(broyden)= 0.37059E-04
  rms(prec ) = 0.56429E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3058
  6.0270  3.3081  2.6132  2.3597  1.0273  1.0273  0.9950  1.0888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        66.31169741
  -Hartree energ DENC   =      -316.81404571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.29706343
  PAW double counting   =       641.19075175     -642.87981632
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.91379808
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.19856324 eV

  energy without entropy =      -19.21015905  energy(sigma->0) =      -19.20242851


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




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


    POTLOK:  cpu time    0.1562: real time    0.1416
    SETDIJ:  cpu time    0.0000: real time    0.0049
     EDDAV:  cpu time    0.0469: real time    0.0471
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1938

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7862719E-06  (-0.6647808E-08)
 number of electron       8.0000052 magnetization 
 augmentation part        0.3433848 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        66.31169741
  -Hartree energ DENC   =      -316.81285088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.29703796
  PAW double counting   =       641.18915326     -642.87820978
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.91497629
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.19856403 eV

  energy without entropy =      -19.21015984  energy(sigma->0) =      -19.20242930


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.4278       2 -43.4226       3 -43.4278       4 -72.3442



 E-fermi :  -4.9838     XC(G=0):  -1.6851     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7847      2.00000
      2     -11.7612      2.00000
      3     -11.7594      2.00000
      4      -5.1522      2.00000
      5      -1.0378     -0.00000
      6       1.4427      0.00000
      7       1.6726      0.00000
      8       1.8089      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  -4.080   0.001  -0.000   0.002
 -4.080  -6.953   0.004  -0.000   0.007
  0.001   0.004  -0.326   0.000   0.004
 -0.000  -0.000   0.000  -0.328   0.000
  0.002   0.007   0.004   0.000  -0.321
 total augmentation occupancy for first ion, spin component:           1
  4.030  -0.793  -0.341   0.000  -0.590
 -0.793   0.178   0.066   0.000   0.115
 -0.341   0.066   0.040   0.000   0.043
  0.000   0.000   0.000   0.039   0.000
 -0.590   0.115   0.043   0.000   0.090


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


    CHARGE:  cpu time    0.0156: real time    0.0128
    FORLOC:  cpu time    0.0000: real time    0.0100
    FORNL :  cpu time    0.0156: real time    0.0084
    STRESS:  cpu time    0.0625: real time    0.0645
    FORCOR:  cpu time    0.1250: real time    0.1334
    FORHAR:  cpu time    0.0469: real time    0.0456
    MIXING:  cpu time    0.0000: real time    0.0078
    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      92.44337    63.84931   -89.98101    -0.00000     0.00000     0.00000
  Hartree   139.86714   113.29464    63.65131    -0.00000    -0.00000    -0.00000
  E(xc)     -31.16325   -31.16438   -31.61338     0.00000     0.00000     0.00000
  Local    -295.53579  -240.40176   -73.04700     0.00000    -0.00000     0.00000
  n-local   -24.11985   -24.10733   -26.02934    -0.00000    -0.00000    -0.00000
  augment     1.19462     1.19595     2.16674     0.00000     0.00000     0.00000
  Kinetic   118.29489   118.25683   153.28671    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.66821     1.61036    -0.87887     0.00000     0.00000     0.00000
  in kB       7.95468     7.67880    -4.19080     0.00000     0.00000     0.00000
  external pressure =        3.81 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
 -----------------------------------------------------------------------------------------------
   -.626E+02 -.368E+02 -.394E-08   0.713E+02 0.418E+02 0.127E-08   -.723E+01 -.417E+01 0.000E+00   0.389E-04 0.879E-05 -.122E-13
   0.193E-13 0.734E+02 -.896E-08   0.538E-15 -.834E+02 0.127E-08   0.000E+00 0.834E+01 0.000E+00   0.143E-14 -.390E-04 -.770E-14
   0.626E+02 -.368E+02 -.560E-09   -.713E+02 0.418E+02 0.127E-08   0.723E+01 -.417E+01 0.000E+00   -.389E-04 0.879E-05 -.117E-13
   0.941E-13 0.919E-01 0.293E-07   -.141E-13 -.123E+00 -.380E-08   0.000E+00 0.339E-01 0.000E+00   0.164E-13 -.114E-03 -.294E-13
 -----------------------------------------------------------------------------------------------
   0.444E-13 -.339E-01 0.159E-07   0.951E-16 -.555E-16 0.000E+00   0.888E-15 0.337E-01 0.000E+00   0.189E-13 -.135E-03 -.610E-13


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.84288      3.98621      4.00000         1.441621      0.830669      0.000000
      3.00000      2.52678      4.00000         0.000000     -1.663682      0.000000
      2.15712      3.98621      4.00000        -1.441621      0.830669      0.000000
      3.00000      3.50009      4.00000         0.000000      0.002344      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000328      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.19856403 eV

  energy  without entropy=      -19.21015984  energy(sigma->0) =      -19.20242930

 d Force = 0.1939666E+00[ 0.130E+00, 0.258E+00]  d Energy = 0.1921360E+00 0.183E-02
 d Force = 0.6676301E+01[ 0.649E+01, 0.686E+01]  d Ewald  = 0.6673784E+01 0.252E-02


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


    POTLOK:  cpu time    0.1406: real time    0.1345


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.151236    0.151236

 NEB: Tangent
 ----------------------------------------------
      0.00000      0.00000     -0.57679
      0.00000     -0.00000     -0.57644
     -0.00000      0.00000     -0.57679
      0.00000     -0.00000      0.04854

 NEB: forces: par spring, perp REAL, dneb     0.000000    2.881737    0.000000
 NEB: distance to prev, next image, angle between     0.341390    0.341390  174.530225
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

 stress matrix after NEB project (eV)
      1.66821      0.00000      0.00000
      0.00000      1.61036      0.00000
      0.00000      0.00000     -0.87887
  FORCES: max atom, RMS     1.663815    1.440868
  FORCE total and by dimension    2.881737    1.663682
  Stress total and by dimension    2.479636    1.668212
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    8.4347542270582741E-003
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      1.40927657      0.81239476     -0.00000001
     -0.00000000     -1.63274323     -0.00000001
     -1.40927657      0.81239476     -0.00000001
     -0.00000000      0.00795371      0.00000000
 OPT: LBFGS, DeltaR:
      0.02259140      0.01302015      0.00000000
      0.00000000     -0.02612190      0.00000000
     -0.02259140      0.01302015      0.00000000
      0.00000000      0.00008160     -0.00000000
 OPT: LBFGS, itr, rho:            1   3.9019664842445811     
 OPT: LBFGS, bound:            1
 OPT: LBFGS: positions in Cartesian coordinates
      3.86758109      4.00044348      4.00000000
      3.00000000      2.49828020      4.00000000
      2.13241891      4.00044348      4.00000000
      3.00000000      3.50012584      4.00000000
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.2031: real time    0.2020
    FEWALD:  cpu time    0.0000: real time    0.0001
    ORTHCH:  cpu time    0.0000: real time    0.0025
     LOOP+:  cpu time    2.7969: real time    2.8483


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


    POTLOK:  cpu time    0.1250: real time    0.1486
    SETDIJ:  cpu time    0.0156: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0493
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0148
    MIXING:  cpu time    0.0000: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2226

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9035831E-01  (-0.1194417E+00)
 number of electron       8.0000049 magnetization 
 augmentation part        0.3252666 magnetization 

 Broyden mixing:
  rms(total) = 0.77818E-01    rms(broyden)= 0.77781E-01
  rms(prec ) = 0.10881E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.43157188
  -Hartree energ DENC   =      -313.26781246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10785706
  PAW double counting   =       641.18593484     -642.87499217
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -95.48106500
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.28892155 eV

  energy without entropy =      -19.30051736  energy(sigma->0) =      -19.29278682


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




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


    POTLOK:  cpu time    0.1562: real time    0.1419
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0625: real time    0.0633
       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    0.0074
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2309

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1361761E-01  (-0.6156694E-02)
 number of electron       8.0000049 magnetization 
 augmentation part        0.3309891 magnetization 

 Broyden mixing:
  rms(total) = 0.29672E-01    rms(broyden)= 0.29630E-01
  rms(prec ) = 0.33784E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2471
  1.2471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.43157188
  -Hartree energ DENC   =      -311.62485865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.01355034
  PAW double counting   =       625.67452042     -627.33926293
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.04040928
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27530394 eV

  energy without entropy =      -19.28689975  energy(sigma->0) =      -19.27916921


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




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


    POTLOK:  cpu time    0.1250: real time    0.1301
    SETDIJ:  cpu time    0.0156: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0496
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0108
    MIXING:  cpu time    0.0000: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2005

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3879776E-03  (-0.2084463E-03)
 number of electron       8.0000049 magnetization 
 augmentation part        0.3320562 magnetization 

 Broyden mixing:
  rms(total) = 0.17186E-01    rms(broyden)= 0.17179E-01
  rms(prec ) = 0.18683E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9499
  1.1911  2.7086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.43157188
  -Hartree energ DENC   =      -311.35980848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99751577
  PAW double counting   =       616.05551557     -617.71263982
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.29665516
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27491596 eV

  energy without entropy =      -19.28651177  energy(sigma->0) =      -19.27878123


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




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


    POTLOK:  cpu time    0.1406: real time    0.1386
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0625: real time    0.0674
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0128
    MIXING:  cpu time    0.0156: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2287

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2633364E-04  (-0.6038345E-04)
 number of electron       8.0000049 magnetization 
 augmentation part        0.3316529 magnetization 

 Broyden mixing:
  rms(total) = 0.34266E-02    rms(broyden)= 0.34263E-02
  rms(prec ) = 0.46795E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5325
  2.4429  1.0774  1.0774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.43157188
  -Hartree energ DENC   =      -311.42818931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99988435
  PAW double counting   =       604.34165046     -605.99404232
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.23540165
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27494230 eV

  energy without entropy =      -19.28653811  energy(sigma->0) =      -19.27880757


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




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


    POTLOK:  cpu time    0.1250: real time    0.1296
    SETDIJ:  cpu time    0.0000: real time    0.0038
     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    0.0163
    MIXING:  cpu time    0.0156: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2069

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4144894E-05  (-0.1527334E-04)
 number of electron       8.0000049 magnetization 
 augmentation part        0.3319610 magnetization 

 Broyden mixing:
  rms(total) = 0.59183E-03    rms(broyden)= 0.58883E-03
  rms(prec ) = 0.11373E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5549
  2.4268  1.7299  1.0315  1.0315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.43157188
  -Hartree energ DENC   =      -311.36573290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99676527
  PAW double counting   =       605.10527896     -606.75734381
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.29506184
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27493815 eV

  energy without entropy =      -19.28653396  energy(sigma->0) =      -19.27880342


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




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


    POTLOK:  cpu time    0.1406: real time    0.1468
    SETDIJ:  cpu time    0.0156: real time    0.0054
     EDDAV:  cpu time    0.0469: real time    0.0591
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0312: real time    0.0180
    MIXING:  cpu time    0.0000: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2388

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3034257E-04  (-0.6736120E-06)
 number of electron       8.0000049 magnetization 
 augmentation part        0.3319087 magnetization 

 Broyden mixing:
  rms(total) = 0.28293E-03    rms(broyden)= 0.28285E-03
  rms(prec ) = 0.61835E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6511
  2.8531  2.3749  1.1113  0.9582  0.9582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.43157188
  -Hartree energ DENC   =      -311.38181418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99788400
  PAW double counting   =       604.95667934     -606.60884763
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.28002619
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27496850 eV

  energy without entropy =      -19.28656431  energy(sigma->0) =      -19.27883377


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




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


    POTLOK:  cpu time    0.1719: real time    0.2021
    SETDIJ:  cpu time    0.0000: real time    0.0031
     EDDAV:  cpu time    0.0469: real time    0.0473
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0123
    MIXING:  cpu time    0.0000: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2686

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2514420E-04  (-0.2480234E-06)
 number of electron       8.0000049 magnetization 
 augmentation part        0.3319252 magnetization 

 Broyden mixing:
  rms(total) = 0.14174E-03    rms(broyden)= 0.14168E-03
  rms(prec ) = 0.30690E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8273
  3.2664  2.5045  2.1558  0.9785  0.9785  1.0800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.43157188
  -Hartree energ DENC   =      -311.37888578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99788647
  PAW double counting   =       604.78807764     -606.44014751
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.28308063
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27499364 eV

  energy without entropy =      -19.28658945  energy(sigma->0) =      -19.27885891


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




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


    POTLOK:  cpu time    0.1094: real time    0.1283
    SETDIJ:  cpu time    0.0156: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0434
       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    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1900

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1725061E-04  (-0.1906746E-06)
 number of electron       8.0000049 magnetization 
 augmentation part        0.3319195 magnetization 

 Broyden mixing:
  rms(total) = 0.43364E-04    rms(broyden)= 0.43356E-04
  rms(prec ) = 0.96009E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9623
  4.5190  2.6861  2.3543  1.1741  0.9992  0.9992  1.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.43157188
  -Hartree energ DENC   =      -311.37669356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99778497
  PAW double counting   =       604.82858245     -606.48068318
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.28515774
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27501089 eV

  energy without entropy =      -19.28660670  energy(sigma->0) =      -19.27887616


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




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


    POTLOK:  cpu time    0.1250: real time    0.1286
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0625: real time    0.0677
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0133
    MIXING:  cpu time    0.0000: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2198

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3085045E-05  (-0.1708370E-07)
 number of electron       8.0000049 magnetization 
 augmentation part        0.3319179 magnetization 

 Broyden mixing:
  rms(total) = 0.51093E-04    rms(broyden)= 0.51087E-04
  rms(prec ) = 0.76499E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2360
  5.7511  3.1158  2.6167  2.3701  0.9731  0.9731  1.0834  1.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.43157188
  -Hartree energ DENC   =      -311.37588276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99776971
  PAW double counting   =       604.82470952     -606.47681107
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.28595554
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27501398 eV

  energy without entropy =      -19.28660979  energy(sigma->0) =      -19.27887925


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




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


    POTLOK:  cpu time    0.1406: real time    0.1291
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0499
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0156: real time    0.0167
    MIXING:  cpu time    0.0156: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2056

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1491640E-05  (-0.1296228E-07)
 number of electron       8.0000049 magnetization 
 augmentation part        0.3319214 magnetization 

 Broyden mixing:
  rms(total) = 0.18464E-04    rms(broyden)= 0.18456E-04
  rms(prec ) = 0.24161E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1842
  6.0595  3.3969  2.5896  2.3322  0.9671  0.9671  1.0368  1.0368  1.2720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.43157188
  -Hartree energ DENC   =      -311.37419343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99772526
  PAW double counting   =       604.83695799     -606.48905693
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.28760452
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27501547 eV

  energy without entropy =      -19.28661128  energy(sigma->0) =      -19.27888074


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




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


    POTLOK:  cpu time    0.1250: real time    0.1321
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0469: real time    0.0436
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1785

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7933141E-07  (-0.3399663E-09)
 number of electron       8.0000049 magnetization 
 augmentation part        0.3319214 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.43157188
  -Hartree energ DENC   =      -311.37409065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99771931
  PAW double counting   =       604.83459791     -606.48669643
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.28770185
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27501555 eV

  energy without entropy =      -19.28661136  energy(sigma->0) =      -19.27888082


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1013       2 -43.0952       3 -43.1013       4 -72.3601



 E-fermi :  -4.9313     XC(G=0):  -1.7066     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4891      2.00000
      2     -11.5283      2.00000
      3     -11.5268      2.00000
      4      -5.0997      2.00000
      5      -1.0991     -0.00000
      6       1.3747      0.00000
      7       1.6618      0.00000
      8       1.7334      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
 -2.362  -4.075   0.001   0.000   0.002
 -4.075  -6.942   0.004   0.000   0.007
  0.001   0.004  -0.328   0.000   0.003
  0.000   0.000   0.000  -0.331   0.000
  0.002   0.007   0.003   0.000  -0.324
 total augmentation occupancy for first ion, spin component:           1
  3.912  -0.783  -0.311   0.000  -0.538
 -0.783   0.176   0.062   0.000   0.108
 -0.311   0.062   0.034   0.000   0.037
  0.000   0.000   0.000   0.034   0.000
 -0.538   0.108   0.037   0.000   0.077


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


    CHARGE:  cpu time    0.0156: real time    0.0127
    FORLOC:  cpu time    0.0000: real time    0.0097
    FORNL :  cpu time    0.0156: real time    0.0089
    STRESS:  cpu time    0.0625: real time    0.0637
    FORCOR:  cpu time    0.1250: real time    0.1288
    FORHAR:  cpu time    0.0469: real time    0.0434
    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      88.98971    60.44046   -89.99862    -0.00000     0.00000    -0.00000
  Hartree   138.11171   111.60771    61.65482    -0.00000    -0.00000    -0.00000
  E(xc)     -30.83949   -30.84076   -31.29975    -0.00000     0.00000    -0.00000
  Local    -291.65380  -236.63011   -70.34295     0.00000    -0.00000     0.00000
  n-local   -23.22978   -23.21479   -25.44029    -0.00000    -0.00000    -0.00000
  augment     1.19304     1.19221     2.12960     0.00000    -0.00000     0.00000
  Kinetic   116.30147   116.25071   151.75306    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.44005    -0.50747    -0.85704     0.00000     0.00000     0.00000
  in kB      -2.09832    -2.41982    -4.08670     0.00000     0.00000     0.00000
  external pressure =       -2.87 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 0.189E-06   0.671E+02 0.394E+02 0.202E-07   -.660E+01 -.381E+01 0.000E+00   0.189E-04 0.595E-05 0.367E-12
   0.178E-13 0.708E+02 -.233E-06   -.425E-15 -.786E+02 0.201E-07   0.000E+00 0.761E+01 0.000E+00   0.224E-14 -.199E-04 0.404E-12
   0.604E+02 -.355E+02 -.313E-06   -.671E+02 0.394E+02 0.202E-07   0.660E+01 -.381E+01 0.000E+00   -.189E-04 0.595E-05 0.368E-12
   0.937E-13 0.100E+00 0.608E-07   0.951E-16 -.138E+00 -.605E-07   0.000E+00 0.413E-01 0.000E+00   0.138E-13 -.473E-04 0.356E-11
 -----------------------------------------------------------------------------------------------
   0.143E-12 -.408E-01 -.296E-06   0.951E-16 0.705E-14 0.000E+00   0.888E-15 0.415E-01 0.000E+00   0.166E-13 -.552E-04 0.470E-11


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.86758      4.00044      4.00000         0.146620      0.083391      0.000000
      3.00000      2.49828      4.00000         0.000000     -0.170441      0.000000
      2.13242      4.00044      4.00000        -0.146620      0.083391      0.000000
      3.00000      3.50013      4.00000         0.000000      0.003659      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000612     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27501555 eV

  energy  without entropy=      -19.28661136  energy(sigma->0) =      -19.27888082

 d Force = 0.7837471E-01[ 0.145E-01, 0.142E+00]  d Energy = 0.7645152E-01 0.192E-02
 d Force = 0.6883059E+01[ 0.668E+01, 0.709E+01]  d Ewald  = 0.6880126E+01 0.293E-02


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


    POTLOK:  cpu time    0.1250: real time    0.1241


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.132648    0.132648

 NEB: Tangent
 ----------------------------------------------
     -0.00000     -0.00000     -0.57342
      0.00000      0.00000     -0.57304
      0.00000     -0.00000     -0.57342
      0.00000     -0.00000      0.11833

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.293201    0.000000
 NEB: distance to prev, next image, angle between     0.345088    0.345088  169.195867
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000000

 stress matrix after NEB project (eV)
     -0.44005      0.00000      0.00000
      0.00000     -0.50747      0.00000
      0.00000      0.00000     -0.85704
  FORCES: max atom, RMS     0.170441    0.146600
  FORCE total and by dimension    0.293201    0.170441
  Stress total and by dimension    1.088894    0.857041
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    1.0202426713098836E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      1.29500071      0.74727783      0.00000001
     -0.00000000     -1.49324074      0.00000001
     -1.29500071      0.74727783      0.00000001
     -0.00000000     -0.00131491     -0.00000000
 OPT: LBFGS, DeltaR:
      0.02469935      0.01423173      0.00000000
      0.00000000     -0.02850127      0.00000000
     -0.02469935      0.01423173      0.00000000
      0.00000000      0.00003781     -0.00000000
 OPT: LBFGS, itr, rho:            2   3.5176246579990376     
 OPT: LBFGS, bound:            2
 OPT: LBFGS: positions in Cartesian coordinates
      3.87210995      4.00303985      4.00000000
      3.00000000      2.49303779      4.00000000
      2.12789005      4.00303985      4.00000000
      3.00000000      3.50017551      4.00000000
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0312: real time    0.0347
    FEWALD:  cpu time    0.0000: real time    0.0008
    ORTHCH:  cpu time    0.0000: real time    0.0026
     LOOP+:  cpu time    2.7500: real time    2.8345


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


    POTLOK:  cpu time    0.1562: real time    0.1554
    SETDIJ:  cpu time    0.0156: real time    0.0035
     EDDAV:  cpu time    0.0312: real time    0.0418
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0136
    MIXING:  cpu time    0.0156: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2193

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1130126E-02  (-0.3899225E-02)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3288139 magnetization 

 Broyden mixing:
  rms(total) = 0.13423E-01    rms(broyden)= 0.13417E-01
  rms(prec ) = 0.18745E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.21363132
  -Hartree energ DENC   =      -310.73241885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96354009
  PAW double counting   =       604.83156945     -606.48366886
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.67838303
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27614559 eV

  energy without entropy =      -19.28774140  energy(sigma->0) =      -19.28001086


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




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


    POTLOK:  cpu time    0.1406: real time    0.1418
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0516
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0134
    MIXING:  cpu time    0.0000: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2140

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4088355E-03  (-0.1721663E-03)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3297203 magnetization 

 Broyden mixing:
  rms(total) = 0.51761E-02    rms(broyden)= 0.51680E-02
  rms(prec ) = 0.60321E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3193
  1.3193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.21363132
  -Hartree energ DENC   =      -310.45108391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94738768
  PAW double counting   =       602.11582001     -603.76383864
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.94723749
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27573676 eV

  energy without entropy =      -19.28733257  energy(sigma->0) =      -19.27960203


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




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


    POTLOK:  cpu time    0.1250: real time    0.1479
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0625: real time    0.0598
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0134
    MIXING:  cpu time    0.0000: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2300

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1160680E-04  (-0.1428003E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3299978 magnetization 

 Broyden mixing:
  rms(total) = 0.31216E-02    rms(broyden)= 0.31200E-02
  rms(prec ) = 0.34510E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7947
  1.3212  2.2681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.21363132
  -Hartree energ DENC   =      -310.39133821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94387743
  PAW double counting   =       600.36859326     -602.01516141
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.00491182
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27572515 eV

  energy without entropy =      -19.28732096  energy(sigma->0) =      -19.27959042


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




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


    POTLOK:  cpu time    0.1406: real time    0.1379
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0580
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0312: real time    0.0145
    MIXING:  cpu time    0.0000: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2198

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2317697E-05  (-0.6255484E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3298249 magnetization 

 Broyden mixing:
  rms(total) = 0.11421E-02    rms(broyden)= 0.11419E-02
  rms(prec ) = 0.16514E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5023
  2.4635  1.0218  1.0218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.21363132
  -Hartree energ DENC   =      -310.42513068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94546413
  PAW double counting   =       598.66978213     -600.31598005
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.97307859
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27572747 eV

  energy without entropy =      -19.28732328  energy(sigma->0) =      -19.27959274


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




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


    POTLOK:  cpu time    0.1406: real time    0.1494
    SETDIJ:  cpu time    0.0156: real time    0.0034
     EDDAV:  cpu time    0.0469: real time    0.0459
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0169
    MIXING:  cpu time    0.0000: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2223

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2428170E-05  (-0.2114537E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3299435 magnetization 

 Broyden mixing:
  rms(total) = 0.11048E-03    rms(broyden)= 0.10875E-03
  rms(prec ) = 0.21121E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4666
  2.3789  1.4715  1.0079  1.0079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.21363132
  -Hartree energ DENC   =      -310.39956141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94408987
  PAW double counting   =       598.51946424     -600.16531845
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.99761489
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27572504 eV

  energy without entropy =      -19.28732085  energy(sigma->0) =      -19.27959031


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




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


    POTLOK:  cpu time    0.1406: real time    0.1387
    SETDIJ:  cpu time    0.0000: real time    0.0031
     EDDAV:  cpu time    0.0469: real time    0.0446
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0172
    MIXING:  cpu time    0.0000: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2096

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1463293E-05  (-0.3256577E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3299328 magnetization 

 Broyden mixing:
  rms(total) = 0.82427E-04    rms(broyden)= 0.82366E-04
  rms(prec ) = 0.14762E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5944
  2.7526  2.3404  0.9454  0.9454  0.9884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.21363132
  -Hartree energ DENC   =      -310.40278903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94431834
  PAW double counting   =       598.54174574     -600.18764351
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.99457364
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27572650 eV

  energy without entropy =      -19.28732231  energy(sigma->0) =      -19.27959177


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




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


    POTLOK:  cpu time    0.1406: real time    0.1365
    SETDIJ:  cpu time    0.0156: real time    0.0038
     EDDAV:  cpu time    0.0312: real time    0.0442
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0148
    MIXING:  cpu time    0.0156: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2068

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1538355E-05  (-0.1390790E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3299381 magnetization 

 Broyden mixing:
  rms(total) = 0.40548E-04    rms(broyden)= 0.40516E-04
  rms(prec ) = 0.70340E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7268
  3.1585  2.4422  1.7786  0.9777  0.9777  1.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.21363132
  -Hartree energ DENC   =      -310.40185952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94430595
  PAW double counting   =       598.49755799     -600.14342795
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.99552010
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27572804 eV

  energy without entropy =      -19.28732385  energy(sigma->0) =      -19.27959331


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




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


    POTLOK:  cpu time    0.1406: real time    0.1445
    SETDIJ:  cpu time    0.0000: real time    0.0031
     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    0.0118
    MIXING:  cpu time    0.0000: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2067

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1225601E-05  (-0.6488779E-08)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3299368 magnetization 

 Broyden mixing:
  rms(total) = 0.94979E-05    rms(broyden)= 0.94957E-05
  rms(prec ) = 0.23287E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9043
  4.3241  2.6797  2.3311  0.9681  0.9681  1.0294  1.0294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.21363132
  -Hartree energ DENC   =      -310.40171720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94430206
  PAW double counting   =       598.49258550     -600.13845707
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.99565816
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27572927 eV

  energy without entropy =      -19.28732508  energy(sigma->0) =      -19.27959454


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




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


    POTLOK:  cpu time    0.1250: real time    0.1300
    SETDIJ:  cpu time    0.0156: real time    0.0032
     EDDAV:  cpu time    0.0469: real time    0.0479
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1814

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3231891E-06  (-0.1446784E-08)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3299368 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.21363132
  -Hartree energ DENC   =      -310.40155053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94429517
  PAW double counting   =       598.48934022     -600.13521156
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.99581848
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27572959 eV

  energy without entropy =      -19.28732540  energy(sigma->0) =      -19.27959486


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0488       2 -43.0411       3 -43.0488       4 -72.3639



 E-fermi :  -4.9217     XC(G=0):  -1.7100     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4361      2.00000
      2     -11.4870      2.00000
      3     -11.4847      2.00000
      4      -5.0901      2.00000
      5      -1.1115     -0.00000
      6       1.3637      0.00000
      7       1.6594      0.00000
      8       1.7188      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
 -2.362  -4.074   0.001  -0.000   0.002
 -4.074  -6.941   0.004  -0.000   0.006
  0.001   0.004  -0.329   0.000   0.003
 -0.000  -0.000   0.000  -0.331   0.000
  0.002   0.006   0.003   0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.888  -0.780  -0.305   0.000  -0.529
 -0.780   0.176   0.062   0.000   0.107
 -0.305   0.062   0.033   0.000   0.036
  0.000   0.000   0.000   0.033   0.000
 -0.529   0.107   0.036   0.000   0.075


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


    CHARGE:  cpu time    0.0156: real time    0.0151
    FORLOC:  cpu time    0.0000: real time    0.0105
    FORNL :  cpu time    0.0156: real time    0.0073
    STRESS:  cpu time    0.0469: real time    0.0602
    FORCOR:  cpu time    0.1250: real time    0.1311
    FORHAR:  cpu time    0.0469: real time    0.0464
    MIXING:  cpu time    0.0156: 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      88.38716    59.82832   -90.00188    -0.00000     0.00000     0.00000
  Hartree   137.79791   111.30486    61.29800    -0.00000    -0.00000    -0.00000
  E(xc)     -30.78180   -30.78316   -31.24380     0.00000     0.00000     0.00000
  Local    -290.95573  -235.93896   -69.85999    -0.00000    -0.00000     0.00000
  n-local   -23.07082   -23.05483   -25.33562    -0.00000    -0.00000    -0.00000
  augment     1.19179     1.19079     2.12347     0.00000     0.00000     0.00000
  Kinetic   115.94816   115.89726   151.47927     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79625    -0.86863    -0.85346     0.00000     0.00000     0.00000
  in kB      -3.79681    -4.14198    -4.06963     0.00000     0.00000     0.00000
  external pressure =       -4.00 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
 -----------------------------------------------------------------------------------------------
   -.600E+02 -.353E+02 0.197E-06   0.664E+02 0.390E+02 0.212E-07   -.649E+01 -.374E+01 0.000E+00   -.473E-04 -.230E-04 0.238E-12
   0.181E-13 0.704E+02 -.268E-06   -.418E-15 -.778E+02 0.211E-07   0.000E+00 0.748E+01 0.000E+00   0.571E-15 0.465E-04 0.259E-12
   0.600E+02 -.353E+02 -.331E-06   -.664E+02 0.390E+02 0.212E-07   0.649E+01 -.374E+01 0.000E+00   0.473E-04 -.230E-04 0.241E-12
   0.959E-13 0.105E+00 0.769E-07   -.141E-13 -.147E+00 -.635E-07   0.000E+00 0.414E-01 0.000E+00   0.740E-14 0.464E-04 -.105E-12
 -----------------------------------------------------------------------------------------------
   0.345E-12 -.396E-01 -.325E-06   0.951E-16 -.555E-16 0.000E+00   -.888E-15 0.400E-01 0.000E+00   0.766E-14 0.469E-04 0.634E-12


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87211      4.00304      4.00000        -0.065754     -0.038562      0.000000
      3.00000      2.49304      4.00000         0.000000      0.077477      0.000000
      2.12789      4.00304      4.00000         0.065754     -0.038562      0.000000
      3.00000      3.50018      4.00000         0.000000     -0.000353      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000441     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27572959 eV

  energy  without entropy=      -19.28732540  energy(sigma->0) =      -19.27959486

 d Force = 0.7263831E-03[-0.120E-02, 0.265E-02]  d Energy = 0.7140441E-03 0.123E-04
 d Force = 0.1217957E+01[ 0.121E+01, 0.122E+01]  d Ewald  = 0.1217941E+01 0.169E-04


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


    POTLOK:  cpu time    0.1250: real time    0.1311


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.139955    0.139955

 NEB: Tangent
 ----------------------------------------------
     -0.00000     -0.00000     -0.57073
      0.00000      0.00000     -0.57036
      0.00000     -0.00000     -0.57073
      0.00000     -0.00000      0.15243

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.132756    0.000000
 NEB: distance to prev, next image, angle between     0.346390    0.346390  167.565970
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

 stress matrix after NEB project (eV)
     -0.79625      0.00000      0.00000
      0.00000     -0.86863      0.00000
      0.00000      0.00000     -0.85346
  FORCES: max atom, RMS     0.077477    0.066378
  FORCE total and by dimension    0.132756    0.077477
  Stress total and by dimension    1.454966    0.868633
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    2.0432028231214719E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.21237446      0.12195334     -0.00000000
     -0.00000000     -0.24791866     -0.00000000
     -0.21237446      0.12195334     -0.00000000
     -0.00000000      0.00401198      0.00000000
 OPT: LBFGS, DeltaR:
      0.00452886      0.00259637      0.00000000
      0.00000000     -0.00524241      0.00000000
     -0.00452886      0.00259637      0.00000000
      0.00000000      0.00004967     -0.00000000
 OPT: LBFGS, itr, rho:            3   103.19985606228667     
 OPT: LBFGS, bound:            3
 OPT: LBFGS: positions in Cartesian coordinates
      3.87704251      4.00585541      4.00000000
      3.00000000      2.48741349      4.00000000
      2.12295749      4.00585541      4.00000000
      3.00000000      3.50016869      4.00000000
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.2812: real time    0.2797
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0032
     LOOP+:  cpu time    2.5625: real time    2.6059


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


    POTLOK:  cpu time    0.1562: real time    0.1543
    SETDIJ:  cpu time    0.0000: real time    0.0025
     EDDAV:  cpu time    0.0469: real time    0.0391
       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    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2170

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3029675E-02  (-0.4520188E-02)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3266323 magnetization 

 Broyden mixing:
  rms(total) = 0.14291E-01    rms(broyden)= 0.14284E-01
  rms(prec ) = 0.19972E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.90949682
  -Hartree energ DENC   =      -309.70882631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.90744466
  PAW double counting   =       598.49552343     -600.14139553
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.34452693
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27269959 eV

  energy without entropy =      -19.28429540  energy(sigma->0) =      -19.27656486


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




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


    POTLOK:  cpu time    0.1406: real time    0.1425
    SETDIJ:  cpu time    0.0156: real time    0.0031
     EDDAV:  cpu time    0.0312: real time    0.0428
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0145
    MIXING:  cpu time    0.0000: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2073

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4636339E-03  (-0.1954880E-03)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3275945 magnetization 

 Broyden mixing:
  rms(total) = 0.55582E-02    rms(broyden)= 0.55495E-02
  rms(prec ) = 0.64763E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3205
  1.3205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.90949682
  -Hartree energ DENC   =      -309.40941631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89024330
  PAW double counting   =       595.59978064     -597.24133896
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.63058573
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27223596 eV

  energy without entropy =      -19.28383177  energy(sigma->0) =      -19.27610123


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




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


    POTLOK:  cpu time    0.1719: real time    0.1574
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0625: real time    0.0612
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0169
    MIXING:  cpu time    0.0000: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.2500: real time    0.2453

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1285789E-04  (-0.1640945E-04)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3278935 magnetization 

 Broyden mixing:
  rms(total) = 0.33032E-02    rms(broyden)= 0.33015E-02
  rms(prec ) = 0.36652E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8194
  1.3298  2.3090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.90949682
  -Hartree energ DENC   =      -309.34548813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88648630
  PAW double counting   =       593.72125099     -595.36127701
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.69227636
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27222310 eV

  energy without entropy =      -19.28381891  energy(sigma->0) =      -19.27608837


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




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


    POTLOK:  cpu time    0.1406: real time    0.1380
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0625: real time    0.0642
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0145
    MIXING:  cpu time    0.0156: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2255

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3117071E-05  (-0.7726266E-05)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3277006 magnetization 

 Broyden mixing:
  rms(total) = 0.12922E-02    rms(broyden)= 0.12920E-02
  rms(prec ) = 0.18674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5000
  2.4665  1.0167  1.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.90949682
  -Hartree energ DENC   =      -309.38308290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88825588
  PAW double counting   =       591.91080993     -593.55046658
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.65682365
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27222622 eV

  energy without entropy =      -19.28382203  energy(sigma->0) =      -19.27609149


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




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


    POTLOK:  cpu time    0.1250: real time    0.1245
    SETDIJ:  cpu time    0.0000: real time    0.0044
     EDDAV:  cpu time    0.0469: real time    0.0501
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0131
    MIXING:  cpu time    0.0000: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1962

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3209207E-05  (-0.2659604E-05)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3278332 magnetization 

 Broyden mixing:
  rms(total) = 0.12132E-03    rms(broyden)= 0.11937E-03
  rms(prec ) = 0.22890E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4633
  2.3782  1.4640  1.0055  1.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.90949682
  -Hartree energ DENC   =      -309.35463257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88672932
  PAW double counting   =       591.77050922     -593.40979837
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.68411171
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27222301 eV

  energy without entropy =      -19.28381882  energy(sigma->0) =      -19.27608828


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




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


    POTLOK:  cpu time    0.1406: real time    0.1344
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0469: real time    0.0461
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0137
    MIXING:  cpu time    0.0000: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2044

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1683361E-05  (-0.3630101E-07)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3278228 magnetization 

 Broyden mixing:
  rms(total) = 0.89828E-04    rms(broyden)= 0.89747E-04
  rms(prec ) = 0.16030E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5921
  2.7638  2.3441  0.9481  0.9481  0.9566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.90949682
  -Hartree energ DENC   =      -309.35788557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88696323
  PAW double counting   =       591.79765478     -593.43698952
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.68104871
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27222469 eV

  energy without entropy =      -19.28382050  energy(sigma->0) =      -19.27608996


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




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


    POTLOK:  cpu time    0.1562: real time    0.1556
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0625: real time    0.0563
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0180
    MIXING:  cpu time    0.0000: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2405

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1758068E-05  (-0.1611910E-07)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3278284 magnetization 

 Broyden mixing:
  rms(total) = 0.46730E-04    rms(broyden)= 0.46695E-04
  rms(prec ) = 0.78375E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7175
  3.1407  2.4401  1.7529  0.9777  0.9777  1.0160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.90949682
  -Hartree energ DENC   =      -309.35690546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88695047
  PAW double counting   =       591.74942043     -593.38872584
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.68204715
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27222645 eV

  energy without entropy =      -19.28382226  energy(sigma->0) =      -19.27609172


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




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


    POTLOK:  cpu time    0.1719: real time    0.1563
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0312: real time    0.0412
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0112
    MIXING:  cpu time    0.0156: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2182

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1386879E-05  (-0.7468673E-08)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3278270 magnetization 

 Broyden mixing:
  rms(total) = 0.10680E-04    rms(broyden)= 0.10677E-04
  rms(prec ) = 0.25972E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9034
  4.3237  2.6863  2.3339  0.9656  0.9656  1.0242  1.0242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.90949682
  -Hartree energ DENC   =      -309.35673756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88694464
  PAW double counting   =       591.74303611     -593.38234245
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.68220967
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27222784 eV

  energy without entropy =      -19.28382365  energy(sigma->0) =      -19.27609311


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




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


    POTLOK:  cpu time    0.1250: real time    0.1295
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0417
       DOS:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1758

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3900115E-06  (-0.1899505E-08)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3278270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.90949682
  -Hartree energ DENC   =      -309.35658248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88693839
  PAW double counting   =       591.73901389     -593.37832012
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.68235900
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27222823 eV

  energy without entropy =      -19.28382404  energy(sigma->0) =      -19.27609350


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9933       2 -42.9858       3 -42.9933       4 -72.3685



 E-fermi :  -4.9115     XC(G=0):  -1.7138     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.3793      2.00000
      2     -11.4420      2.00000
      3     -11.4401      2.00000
      4      -5.0799      2.00000
      5      -1.1250     -0.00000
      6       1.3497      0.00000
      7       1.6573      0.00000
      8       1.7030      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  -0.000   0.002
 -4.073  -6.939   0.004  -0.000   0.006
  0.001   0.004  -0.329   0.000   0.003
 -0.000  -0.000   0.000  -0.331   0.000
  0.002   0.006   0.003   0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.861  -0.777  -0.300   0.000  -0.519
 -0.777   0.175   0.061   0.000   0.105
 -0.300   0.061   0.032   0.000   0.035
  0.000   0.000   0.000   0.032   0.000
 -0.519   0.105   0.035   0.000   0.073


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


    CHARGE:  cpu time    0.0156: real time    0.0098
    FORLOC:  cpu time    0.0000: real time    0.0092
    FORNL :  cpu time    0.0156: real time    0.0084
    STRESS:  cpu time    0.0625: real time    0.0578
    FORCOR:  cpu time    0.1250: real time    0.1314
    FORHAR:  cpu time    0.0469: real time    0.0383
    MIXING:  cpu time    0.0000: real time    0.0045
    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      87.73112    59.18377   -90.00541    -0.00000     0.00000    -0.00000
  Hartree   137.46082   110.97975    60.91513    -0.00000    -0.00000    -0.00000
  E(xc)     -30.71994   -30.72136   -31.18375     0.00000     0.00000    -0.00000
  Local    -290.19657  -235.19956   -69.34169    -0.00000    -0.00000     0.00000
  n-local   -22.89971   -22.88364   -25.22348    -0.00000    -0.00000    -0.00000
  augment     1.19030     1.18907     2.11708    -0.00000     0.00000    -0.00000
  Kinetic   115.57101   115.51887   151.18571    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.17587    -1.24601    -0.84933     0.00000     0.00000     0.00000
  in kB      -5.60702    -5.94148    -4.04993     0.00000     0.00000     0.00000
  external pressure =       -5.20 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
 -----------------------------------------------------------------------------------------------
   -.595E+02 -.350E+02 0.183E-06   0.656E+02 0.385E+02 0.260E-07   -.637E+01 -.368E+01 0.000E+00   -.525E-04 -.303E-04 0.874E-12
   0.168E-13 0.699E+02 -.307E-06   0.302E-16 -.769E+02 0.259E-07   0.000E+00 0.735E+01 0.000E+00   0.119E-14 0.559E-04 0.931E-12
   0.595E+02 -.350E+02 -.334E-06   -.656E+02 0.385E+02 0.260E-07   0.637E+01 -.368E+01 0.000E+00   0.525E-04 -.303E-04 0.875E-12
   0.961E-13 0.984E-01 0.820E-07   0.951E-16 -.138E+00 -.779E-07   0.000E+00 0.430E-01 0.000E+00   0.136E-13 -.131E-04 -.390E-14
 -----------------------------------------------------------------------------------------------
   -.460E-13 -.429E-01 -.377E-06   0.951E-16 -.555E-16 0.000E+00   0.000E+00 0.431E-01 0.000E+00   0.143E-13 -.179E-04 0.268E-11


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87704      4.00586      4.00000        -0.290158     -0.167504      0.000000
      3.00000      2.48741      4.00000        -0.000000      0.331496      0.000000
      2.12296      4.00586      4.00000         0.290158     -0.167504      0.000000
      3.00000      3.50017      4.00000        -0.000000      0.003513      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000140     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27222823 eV

  energy  without entropy=      -19.28382404  energy(sigma->0) =      -19.27609350

 d Force =-0.3485858E-02[-0.567E-02,-0.130E-02]  d Energy =-0.3501364E-02 0.155E-04
 d Force = 0.1304156E+01[ 0.130E+01, 0.131E+01]  d Ewald  = 0.1304134E+01 0.211E-04


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


    POTLOK:  cpu time    0.1094: real time    0.1183


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.163438    0.163438

 NEB: Tangent
 ----------------------------------------------
     -0.00000     -0.00000     -0.55962
      0.00000      0.00000     -0.55921
      0.00000     -0.00000     -0.55962
      0.00000     -0.00000      0.24685

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.578274    0.000000
 NEB: distance to prev, next image, angle between     0.350315    0.350315  163.710414
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

 stress matrix after NEB project (eV)
     -1.17587      0.00000      0.00000
      0.00000     -1.24601      0.00000
      0.00000      0.00000     -0.84933
  FORCES: max atom, RMS     0.335037    0.289137
  FORCE total and by dimension    0.578274    0.331496
  Stress total and by dimension    1.912222    1.246014
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    6.3797265923273450E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.22440429      0.12894194     -0.00000000
      0.00000000     -0.25401833     -0.00000000
     -0.22440429      0.12894194     -0.00000000
      0.00000000     -0.00386556      0.00000000
 OPT: LBFGS, DeltaR:
      0.00493256      0.00281556      0.00000000
      0.00000000     -0.00562429      0.00000000
     -0.00493256      0.00281556      0.00000000
      0.00000000     -0.00000683     -0.00000000
 OPT: LBFGS, itr, rho:            4   54.609866555697138     
 OPT: LBFGS, bound:            4
 OPT: LBFGS: positions in Cartesian coordinates
      3.88016971      4.00758840      4.00000000
      3.00000000      2.48301635      4.00000000
      2.11983029      4.00758840      4.00000000
      3.00000000      3.50109986      4.00000000
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.3906: real time    0.3879
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0035
     LOOP+:  cpu time    2.6875: real time    2.7062


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


    POTLOK:  cpu time    0.1250: real time    0.1380
    SETDIJ:  cpu time    0.0156: real time    0.0038
     EDDAV:  cpu time    0.0312: real time    0.0450
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0140
    MIXING:  cpu time    0.0156: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2050

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4695322E-02  (-0.2511635E-02)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3256228 magnetization 

 Broyden mixing:
  rms(total) = 0.95898E-02    rms(broyden)= 0.95837E-02
  rms(prec ) = 0.13397E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03135507
  -Hartree energ DENC   =      -308.88665506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86198484
  PAW double counting   =       591.74633607     -593.38564327
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.24449446
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.26753251 eV

  energy without entropy =      -19.27912832  energy(sigma->0) =      -19.27139778


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




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


    POTLOK:  cpu time    0.1250: real time    0.1272
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0469: real time    0.0448
       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    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1912

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2066948E-03  (-0.8981451E-04)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3262612 magnetization 

 Broyden mixing:
  rms(total) = 0.38714E-02    rms(broyden)= 0.38668E-02
  rms(prec ) = 0.46031E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3486
  1.3486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03135507
  -Hartree energ DENC   =      -308.68896834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85067265
  PAW double counting   =       589.84961011     -591.48606684
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.43351275
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.26732582 eV

  energy without entropy =      -19.27892163  energy(sigma->0) =      -19.27119109


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




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


    POTLOK:  cpu time    0.1719: real time    0.1810
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0625: real time    0.0688
       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    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.2500: real time    0.2714

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7445737E-05  (-0.9959968E-05)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3264725 magnetization 

 Broyden mixing:
  rms(total) = 0.23582E-02    rms(broyden)= 0.23570E-02
  rms(prec ) = 0.26351E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5580
  1.5580  1.5580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03135507
  -Hartree energ DENC   =      -308.64060945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84781745
  PAW double counting   =       588.57391132     -590.20931697
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.48006008
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.26731837 eV

  energy without entropy =      -19.27891418  energy(sigma->0) =      -19.27118364


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




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


    POTLOK:  cpu time    0.1562: real time    0.1473
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0469: real time    0.0497
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0127
    MIXING:  cpu time    0.0000: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2177

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6370338E-06  (-0.3624311E-05)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3263357 magnetization 

 Broyden mixing:
  rms(total) = 0.86387E-03    rms(broyden)= 0.86372E-03
  rms(prec ) = 0.12090E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5170
  2.4810  1.0350  1.0350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03135507
  -Hartree energ DENC   =      -308.66770227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84912875
  PAW double counting   =       587.60108930     -589.23637633
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.45439782
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.26731901 eV

  energy without entropy =      -19.27891482  energy(sigma->0) =      -19.27118428


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




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


    POTLOK:  cpu time    0.1406: real time    0.1311
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0625: real time    0.0681
       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    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2157

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9580083E-06  (-0.1182096E-05)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3264247 magnetization 

 Broyden mixing:
  rms(total) = 0.12507E-03    rms(broyden)= 0.12431E-03
  rms(prec ) = 0.21010E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4174
  2.3550  1.2670  1.0238  1.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03135507
  -Hartree energ DENC   =      -308.64764235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84800559
  PAW double counting   =       587.23831641     -588.87323960
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.47369746
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.26731805 eV

  energy without entropy =      -19.27891386  energy(sigma->0) =      -19.27118332


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




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


    POTLOK:  cpu time    0.1406: real time    0.1368
    SETDIJ:  cpu time    0.0000: real time    0.0049
     EDDAV:  cpu time    0.0469: real time    0.0411
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1830

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6597738E-06  (-0.2326709E-07)
 number of electron       8.0000051 magnetization 
 augmentation part        0.3264247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.03135507
  -Hartree energ DENC   =      -308.65059771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84819865
  PAW double counting   =       587.25266640     -588.88762725
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.47089816
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.26731871 eV

  energy without entropy =      -19.27891452  energy(sigma->0) =      -19.27118398


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9647       2 -42.9339       3 -42.9647       4 -72.3718



 E-fermi :  -4.9046     XC(G=0):  -1.7088     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.3409      2.00000
      2     -11.4207      2.00000
      3     -11.4009      2.00000
      4      -5.0729      2.00000
      5      -1.1336     -0.00000
      6       1.3565      0.00000
      7       1.6565      0.00000
      8       1.6896      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   0.000   0.006
  0.001   0.004  -0.329   0.000   0.003
  0.000   0.000   0.000  -0.332   0.000
  0.002   0.006   0.003   0.000  -0.326
 total augmentation occupancy for first ion, spin component:           1
  3.845  -0.774  -0.296   0.000  -0.514
 -0.774   0.175   0.060   0.000   0.104
 -0.296   0.060   0.032   0.000   0.035
  0.000   0.000   0.000   0.032   0.000
 -0.514   0.104   0.035   0.000   0.072


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


    CHARGE:  cpu time    0.0000: real time    0.0095
    FORLOC:  cpu time    0.0156: real time    0.0093
    FORNL :  cpu time    0.0000: real time    0.0090
    STRESS:  cpu time    0.0625: real time    0.0599
    FORCOR:  cpu time    0.1094: real time    0.1149
    FORHAR:  cpu time    0.0312: real time    0.0352
    MIXING:  cpu time    0.0000: real time    0.0052
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      87.46861    58.57059   -90.00786    -0.00000     0.00000     0.00000
  Hartree   137.24289   110.75033    60.65660    -0.00000    -0.00000    -0.00000
  E(xc)     -30.67781   -30.68010   -31.14321     0.00000    -0.00000     0.00000
  Local    -289.80219  -234.57769   -68.99196     0.00000    -0.00000     0.00000
  n-local   -22.79083   -22.76154   -25.14793    -0.00000    -0.00000    -0.00000
  augment     1.18837     1.18862     2.11288     0.00000     0.00000     0.00000
  Kinetic   115.30008   115.28148   150.98795    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.38380    -1.54122    -0.84645     0.00000     0.00000     0.00000
  in kB      -6.59851    -7.34912    -4.03618     0.00000     0.00000     0.00000
  external pressure =       -5.99 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
 -----------------------------------------------------------------------------------------------
   -.593E+02 -.348E+02 0.136E-06   0.652E+02 0.382E+02 0.510E-07   -.632E+01 -.363E+01 0.000E+00   -.560E-04 -.164E-04 0.116E-09
   0.165E-13 0.694E+02 -.360E-06   0.703E-16 -.761E+02 0.506E-07   0.000E+00 0.723E+01 0.000E+00   0.595E-15 0.719E-04 0.114E-09
   0.593E+02 -.348E+02 -.354E-06   -.652E+02 0.382E+02 0.510E-07   0.632E+01 -.363E+01 0.000E+00   0.560E-04 -.164E-04 0.116E-09
   0.969E-13 0.224E+00 0.446E-06   0.143E-13 -.343E+00 -.153E-06   0.000E+00 0.192E-01 0.000E+00   0.527E-14 0.290E-03 0.764E-09
 -----------------------------------------------------------------------------------------------
   0.756E-13 0.188E-01 -.132E-06   0.951E-16 0.705E-14 0.000E+00   -.888E-15 -.192E-01 0.000E+00   0.452E-14 0.329E-03 0.111E-08


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.88017      4.00759      4.00000        -0.412350     -0.232152      0.000000
      3.00000      2.48302      4.00000         0.000000      0.563412      0.000000
      2.11983      4.00759      4.00000         0.412350     -0.232152      0.000000
      3.00000      3.50110      4.00000         0.000000     -0.099108      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.26731871 eV

  energy  without entropy=      -19.27891452  energy(sigma->0) =      -19.27118398

 d Force =-0.4901507E-02[-0.595E-02,-0.385E-02]  d Energy =-0.4909514E-02 0.801E-05
 d Force = 0.8781493E+00[ 0.875E+00, 0.882E+00]  d Ewald  = 0.8781417E+00 0.760E-05


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


    POTLOK:  cpu time    0.1250: real time    0.1160


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.207473    0.207473

 NEB: Tangent
 ----------------------------------------------
      0.00000      0.00000     -0.51126
      0.00000      0.00000     -0.51117
     -0.00000      0.00000     -0.51126
      0.00000     -0.00000      0.46469

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.880403    0.000000
 NEB: distance to prev, next image, angle between     0.371458    0.371458  154.608166
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

 stress matrix after NEB project (eV)
     -1.38380      0.00000      0.00000
      0.00000     -1.54122      0.00000
      0.00000      0.00000     -0.84645
  FORCES: max atom, RMS     0.563412    0.440201
  FORCE total and by dimension    0.880403    0.563412
  Stress total and by dimension    2.237573    1.541217
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.11758489035515914     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.12219150      0.06464741     -0.00000001
     -0.00000000     -0.23191584     -0.00000001
     -0.12219150      0.06464741     -0.00000001
     -0.00000000      0.10262102      0.00000001
 OPT: LBFGS, DeltaR:
      0.00312720      0.00173299      0.00000000
      0.00000000     -0.00439714      0.00000000
     -0.00312720      0.00173299      0.00000000
      0.00000000      0.00093117     -0.00000000
 OPT: LBFGS, itr, rho:            5   15.172284688548855     
 OPT: LBFGS, bound:            5
 OPT: LBFGS: positions in Cartesian coordinates
      3.88410498      4.01070416      4.00000000
      3.00000000      2.49349919      4.00000000
      2.11589502      4.01070416      4.00000000
      3.00000000      3.48438549      4.00000000
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.9844: real time    1.0085
    FEWALD:  cpu time    0.0000: real time    0.0003
    ORTHCH:  cpu time    0.0000: real time    0.0022
     LOOP+:  cpu time    2.6250: real time    2.6616


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


    POTLOK:  cpu time    0.1250: real time    0.1360
    SETDIJ:  cpu time    0.0000: real time    0.0032
     EDDAV:  cpu time    0.0469: real time    0.0402
       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    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1945

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2142136E-01  (-0.1453382E+00)
 number of electron       8.0000047 magnetization 
 augmentation part        0.3266357 magnetization 

 Broyden mixing:
  rms(total) = 0.31111E-01    rms(broyden)= 0.30939E-01
  rms(prec ) = 0.39957E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13332532
  -Hartree energ DENC   =      -308.67310034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84952148
  PAW double counting   =       587.20932560     -588.84426926
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.53028377
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24589669 eV

  energy without entropy =      -19.25749250  energy(sigma->0) =      -19.24976196


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




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


    POTLOK:  cpu time    0.1250: real time    0.1238
    SETDIJ:  cpu time    0.0156: real time    0.0035
     EDDAV:  cpu time    0.0312: real time    0.0390
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0092
    MIXING:  cpu time    0.0156: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1795

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7213023E-03  (-0.1337373E-02)
 number of electron       8.0000047 magnetization 
 augmentation part        0.3268917 magnetization 

 Broyden mixing:
  rms(total) = 0.18500E-01    rms(broyden)= 0.18484E-01
  rms(prec ) = 0.24017E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5766
  1.5766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13332532
  -Hartree energ DENC   =      -308.67366369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84971765
  PAW double counting   =       588.66814064     -590.30348352
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.52879606
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24517539 eV

  energy without entropy =      -19.25677120  energy(sigma->0) =      -19.24904066


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




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


    POTLOK:  cpu time    0.1250: real time    0.1354
    SETDIJ:  cpu time    0.0156: real time    0.0046
     EDDAV:  cpu time    0.0625: real time    0.0613
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0126
    MIXING:  cpu time    0.0000: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2189

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6391654E-03  (-0.2912673E-03)
 number of electron       8.0000047 magnetization 
 augmentation part        0.3265827 magnetization 

 Broyden mixing:
  rms(total) = 0.39982E-02    rms(broyden)= 0.39892E-02
  rms(prec ) = 0.46028E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5336
  1.1214  1.9458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13332532
  -Hartree energ DENC   =      -308.74188114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85371673
  PAW double counting   =       588.67020793     -590.30655525
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.46293410
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24453623 eV

  energy without entropy =      -19.25613204  energy(sigma->0) =      -19.24840150


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




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


    POTLOK:  cpu time    0.1406: real time    0.1389
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0474
       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    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2027

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5268881E-04  (-0.3584593E-04)
 number of electron       8.0000047 magnetization 
 augmentation part        0.3266518 magnetization 

 Broyden mixing:
  rms(total) = 0.21204E-02    rms(broyden)= 0.21199E-02
  rms(prec ) = 0.23521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3261
  2.0643  0.9570  0.9570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13332532
  -Hartree energ DENC   =      -308.72032815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85248420
  PAW double counting   =       588.31550470     -589.95155641
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.48360284
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24458891 eV

  energy without entropy =      -19.25618472  energy(sigma->0) =      -19.24845418


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




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


    POTLOK:  cpu time    0.1094: real time    0.1224
    SETDIJ:  cpu time    0.0156: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0560
       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    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1962

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1090932E-04  (-0.2889066E-06)
 number of electron       8.0000047 magnetization 
 augmentation part        0.3266628 magnetization 

 Broyden mixing:
  rms(total) = 0.12455E-02    rms(broyden)= 0.12454E-02
  rms(prec ) = 0.14352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6057
  2.4660  1.7256  1.0448  1.1862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13332532
  -Hartree energ DENC   =      -308.71855330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85237195
  PAW double counting   =       588.11769960     -589.75370911
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.48531856
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24459982 eV

  energy without entropy =      -19.25619563  energy(sigma->0) =      -19.24846509


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




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


    POTLOK:  cpu time    0.1406: real time    0.1274
    SETDIJ:  cpu time    0.0000: real time    0.0039
     EDDAV:  cpu time    0.0312: real time    0.0355
       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    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1816

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1264137E-04  (-0.2605410E-06)
 number of electron       8.0000047 magnetization 
 augmentation part        0.3266622 magnetization 

 Broyden mixing:
  rms(total) = 0.11935E-03    rms(broyden)= 0.11911E-03
  rms(prec ) = 0.29274E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5209
  2.5823  1.8400  0.9957  1.0932  1.0932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13332532
  -Hartree energ DENC   =      -308.71740447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85226002
  PAW double counting   =       587.85458858     -589.49055203
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.48641416
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24461246 eV

  energy without entropy =      -19.25620828  energy(sigma->0) =      -19.24847774


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




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


    POTLOK:  cpu time    0.1250: real time    0.1224
    SETDIJ:  cpu time    0.0000: real time    0.0042
     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    0.0109
    MIXING:  cpu time    0.0000: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1821

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4098915E-05  (-0.5618269E-07)
 number of electron       8.0000047 magnetization 
 augmentation part        0.3266671 magnetization 

 Broyden mixing:
  rms(total) = 0.10183E-03    rms(broyden)= 0.10177E-03
  rms(prec ) = 0.21306E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5494
  2.5475  1.9198  1.4620  1.4620  0.9526  0.9526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13332532
  -Hartree energ DENC   =      -308.71622327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85218207
  PAW double counting   =       587.82443573     -589.46038091
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.48753978
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24461656 eV

  energy without entropy =      -19.25621237  energy(sigma->0) =      -19.24848183


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




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


    POTLOK:  cpu time    0.1406: real time    0.1367
    SETDIJ:  cpu time    0.0156: real time    0.0037
     EDDAV:  cpu time    0.0312: real time    0.0398
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0120
    MIXING:  cpu time    0.0000: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1960

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5022411E-05  (-0.5197570E-07)
 number of electron       8.0000047 magnetization 
 augmentation part        0.3266683 magnetization 

 Broyden mixing:
  rms(total) = 0.29858E-04    rms(broyden)= 0.29843E-04
  rms(prec ) = 0.78125E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7148
  3.3368  2.4832  1.6615  1.4030  1.1320  0.9934  0.9934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13332532
  -Hartree energ DENC   =      -308.71589109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85215142
  PAW double counting   =       587.82690882     -589.46284844
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.48785189
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24462159 eV

  energy without entropy =      -19.25621740  energy(sigma->0) =      -19.24848686


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




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


    POTLOK:  cpu time    0.1094: real time    0.1278
    SETDIJ:  cpu time    0.0156: real time    0.0039
     EDDAV:  cpu time    0.0312: real time    0.0426
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0120
    MIXING:  cpu time    0.0000: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1918

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1506591E-05  (-0.1440631E-07)
 number of electron       8.0000047 magnetization 
 augmentation part        0.3266663 magnetization 

 Broyden mixing:
  rms(total) = 0.22323E-04    rms(broyden)= 0.22314E-04
  rms(prec ) = 0.33416E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9897
  5.0077  2.5243  2.4178  1.6509  1.3525  0.9941  0.9853  0.9853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13332532
  -Hartree energ DENC   =      -308.71636111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85217267
  PAW double counting   =       587.82620635     -589.46215170
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.48739889
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24462309 eV

  energy without entropy =      -19.25621890  energy(sigma->0) =      -19.24848836


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




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


    POTLOK:  cpu time    0.1250: real time    0.1263
    SETDIJ:  cpu time    0.0156: real time    0.0034
     EDDAV:  cpu time    0.0312: real time    0.0391
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1691

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5032421E-06  (-0.3235503E-08)
 number of electron       8.0000047 magnetization 
 augmentation part        0.3266663 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.13332532
  -Hartree energ DENC   =      -308.71659293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85218741
  PAW double counting   =       587.83177012     -589.46771930
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.48717849
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24462360 eV

  energy without entropy =      -19.25621941  energy(sigma->0) =      -19.24848887


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.8302       2 -43.2391       3 -42.8302       4 -72.3730



 E-fermi :  -4.9047     XC(G=0):  -1.7186     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.3471      2.00000
      2     -11.5626      2.00000
      3     -11.2608      2.00000
      4      -5.0731      2.00000
      5      -1.1374     -0.00000
      6       1.3175      0.00000
      7       1.6554      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
 -2.360  -4.070   0.001   0.000   0.002
 -4.070  -6.934   0.003   0.000   0.006
  0.001   0.003  -0.330   0.000   0.003
  0.000   0.000   0.000  -0.333   0.000
  0.002   0.006   0.003   0.000  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.780  -0.764  -0.291   0.000  -0.487
 -0.764   0.172   0.059   0.000   0.100
 -0.291   0.059   0.030   0.000   0.033
  0.000   0.000   0.000   0.030   0.000
 -0.487   0.100   0.033   0.000   0.066


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


    CHARGE:  cpu time    0.0156: real time    0.0101
    FORLOC:  cpu time    0.0156: real time    0.0114
    FORNL :  cpu time    0.0000: real time    0.0072
    STRESS:  cpu time    0.0625: real time    0.0511
    FORCOR:  cpu time    0.1094: real time    0.1156
    FORHAR:  cpu time    0.0469: real time    0.0395
    MIXING:  cpu time    0.0000: real time    0.0048
    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      84.32932    61.81103   -90.00705     0.00000    -0.00000     0.00000
  Hartree   137.09062   110.94312    60.68226    -0.00000    -0.00000    -0.00000
  E(xc)     -30.68951   -30.67748   -31.14744     0.00000    -0.00000    -0.00000
  Local    -287.70462  -236.73354   -69.02822    -0.00000     0.00000     0.00000
  n-local   -22.68537   -22.89080   -25.15857    -0.00000     0.00000    -0.00000
  augment     1.20255     1.17323     2.11418    -0.00000    -0.00000    -0.00000
  Kinetic   115.63490   115.01581   151.01021    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.13503    -0.67153    -0.84756     0.00000     0.00000     0.00000
  in kB     -10.18064    -3.20214    -4.04150     0.00000     0.00000     0.00000
  external pressure =       -5.81 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
 -----------------------------------------------------------------------------------------------
   -.580E+02 -.352E+02 -.138E-06   0.631E+02 0.382E+02 0.299E-06   -.599E+01 -.359E+01 0.000E+00   -.322E-04 -.328E-04 -.311E-11
   0.177E-13 0.714E+02 -.507E-06   0.437E-15 -.800E+02 0.334E-06   0.000E+00 0.789E+01 0.000E+00   -.143E-15 0.620E-04 -.252E-11
   0.580E+02 -.352E+02 -.539E-06   -.631E+02 0.382E+02 0.299E-06   0.599E+01 -.359E+01 0.000E+00   0.322E-04 -.328E-04 -.311E-11
   0.966E-13 -.223E+01 -.235E-05   0.951E-16 0.365E+01 -.931E-06   0.000E+00 0.464E+00 0.000E+00   0.232E-14 -.309E-03 0.103E-09
 -----------------------------------------------------------------------------------------------
   0.540E-13 -.117E+01 -.354E-05   0.951E-16 0.000E+00 0.000E+00   -.888E-15 0.117E+01 0.000E+00   0.121E-14 -.312E-03 0.939E-10


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.88410      4.01070      4.00000        -0.849212     -0.590176      0.000000
      3.00000      2.49350      4.00000         0.000000     -0.702569      0.000000
      2.11590      4.01070      4.00000         0.849212     -0.590176      0.000000
      3.00000      3.48439      4.00000         0.000000      1.882920      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.001791     -0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.24462360 eV

  energy  without entropy=      -19.25621941  energy(sigma->0) =      -19.24848887

 d Force =-0.2316379E-01[-0.492E-01, 0.287E-02]  d Energy =-0.2269512E-01-0.469E-03
 d Force =-0.1028250E+00[-0.165E+00,-0.406E-01]  d Ewald  =-0.1019702E+00-0.855E-03


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


    POTLOK:  cpu time    0.1094: real time    0.1214


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.238869    0.238869

 NEB: Tangent
 ----------------------------------------------
     -0.00000     -0.00000     -0.47049
      0.00000     -0.00000     -0.46463
      0.00000     -0.00000     -0.47049
      0.00000      0.00000      0.58430

 NEB: forces: par spring, perp REAL, dneb     0.000000    2.485544    0.000000
 NEB: distance to prev, next image, angle between     0.414808    0.414808  144.965075
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000001

 stress matrix after NEB project (eV)
     -2.13503      0.00000      0.00000
      0.00000     -0.67153      0.00000
      0.00000      0.00000     -0.84756
  FORCES: max atom, RMS     1.882920    1.242772
  FORCE total and by dimension    2.485544    1.882920
  Stress total and by dimension    2.393254    2.135029
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    4.9942815128628158E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.43686168      0.35802424     -0.00000073
     -0.00000000      1.26598037     -0.00000072
     -0.43686168      0.35802424     -0.00000073
     -0.00000000     -1.98202884      0.00000090
 OPT: LBFGS, DeltaR:
      0.00393527      0.00311576      0.00000000
      0.00000000      0.01048284      0.00000000
     -0.00393527      0.00311576      0.00000000
      0.00000000     -0.01671437     -0.00000000
 OPT: LBFGS, itr, rho:            6   8.2312327235802574     
 OPT: LBFGS, bound:            6
 OPT: LBFGS: positions in Cartesian coordinates
      3.86989788      4.00062081      4.00000003
      3.00000000      2.47945919      4.00000003
      2.13010212      4.00062081      4.00000003
      3.00000000      3.51859218      3.99999997
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.5000: real time    0.4925
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0020
     LOOP+:  cpu time    2.7500: real time    2.7741


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


    POTLOK:  cpu time    0.1250: real time    0.1360
    SETDIJ:  cpu time    0.0000: real time    0.0045
     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    0.0170
    MIXING:  cpu time    0.0000: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2019

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5347037E-02  (-0.6114346E+00)
 number of electron       8.0000038 magnetization 
 augmentation part        0.3296621 magnetization 

 Broyden mixing:
  rms(total) = 0.62696E-01    rms(broyden)= 0.62351E-01
  rms(prec ) = 0.81521E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.71422073
  -Hartree energ DENC   =      -309.50000367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89445314
  PAW double counting   =       587.83150717     -589.46745334
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.33227843
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24997013 eV

  energy without entropy =      -19.26156594  energy(sigma->0) =      -19.25383540


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




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


    POTLOK:  cpu time    0.1250: real time    0.1277
    SETDIJ:  cpu time    0.0156: real time    0.0033
     EDDAV:  cpu time    0.0312: real time    0.0434
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0088
    MIXING:  cpu time    0.0000: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1872

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2689985E-02  (-0.6171838E-02)
 number of electron       8.0000038 magnetization 
 augmentation part        0.3298197 magnetization 

 Broyden mixing:
  rms(total) = 0.38711E-01    rms(broyden)= 0.38676E-01
  rms(prec ) = 0.50255E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6133
  1.6133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.71422073
  -Hartree energ DENC   =      -309.80241055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91103040
  PAW double counting   =       588.93186713     -590.57150472
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.04006740
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24728015 eV

  energy without entropy =      -19.25887596  energy(sigma->0) =      -19.25114542


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




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


    POTLOK:  cpu time    0.1250: real time    0.1221
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0625: real time    0.0597
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0118
    MIXING:  cpu time    0.0000: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2023

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2741948E-02  (-0.1467961E-02)
 number of electron       8.0000038 magnetization 
 augmentation part        0.3286649 magnetization 

 Broyden mixing:
  rms(total) = 0.10488E-01    rms(broyden)= 0.10465E-01
  rms(prec ) = 0.12838E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4926
  1.1998  1.7854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.71422073
  -Hartree energ DENC   =      -310.08239917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92736127
  PAW double counting   =       592.68067396     -594.32499985
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.76897941
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24453820 eV

  energy without entropy =      -19.25613401  energy(sigma->0) =      -19.24840347


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




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


    POTLOK:  cpu time    0.1250: real time    0.1202
    SETDIJ:  cpu time    0.0000: real time    0.0030
     EDDAV:  cpu time    0.0625: real time    0.0552
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0106
    MIXING:  cpu time    0.0000: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1934

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1297044E-03  (-0.2098744E-03)
 number of electron       8.0000038 magnetization 
 augmentation part        0.3293367 magnetization 

 Broyden mixing:
  rms(total) = 0.59747E-02    rms(broyden)= 0.59723E-02
  rms(prec ) = 0.65330E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4174
  2.1565  1.0479  1.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.71422073
  -Hartree energ DENC   =      -309.94113288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92003075
  PAW double counting   =       593.50611205     -595.14918846
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.90429436
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24466790 eV

  energy without entropy =      -19.25626371  energy(sigma->0) =      -19.24853317


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




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


    POTLOK:  cpu time    0.1250: real time    0.1184
    SETDIJ:  cpu time    0.0000: real time    0.0044
     EDDAV:  cpu time    0.0312: real time    0.0407
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0118
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1799

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5784560E-04  (-0.4959605E-05)
 number of electron       8.0000038 magnetization 
 augmentation part        0.3292410 magnetization 

 Broyden mixing:
  rms(total) = 0.27245E-02    rms(broyden)= 0.27243E-02
  rms(prec ) = 0.31397E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5589
  2.4471  1.6304  1.1729  0.9854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.71422073
  -Hartree energ DENC   =      -309.96729764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92169311
  PAW double counting   =       594.80290702     -596.44671373
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.87911951
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24472575 eV

  energy without entropy =      -19.25632156  energy(sigma->0) =      -19.24859102


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




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


    POTLOK:  cpu time    0.1250: real time    0.1301
    SETDIJ:  cpu time    0.0156: real time    0.0033
     EDDAV:  cpu time    0.0312: real time    0.0391
       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    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1907

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6303272E-04  (-0.1712918E-05)
 number of electron       8.0000038 magnetization 
 augmentation part        0.3292347 magnetization 

 Broyden mixing:
  rms(total) = 0.55633E-03    rms(broyden)= 0.55619E-03
  rms(prec ) = 0.88123E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4465
  2.5605  1.7729  1.2065  0.8464  0.8464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.71422073
  -Hartree energ DENC   =      -309.96725205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92175744
  PAW double counting   =       595.82203331     -597.46615621
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.87897628
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24478878 eV

  energy without entropy =      -19.25638459  energy(sigma->0) =      -19.24865405


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




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


    POTLOK:  cpu time    0.1250: real time    0.1210
    SETDIJ:  cpu time    0.0000: real time    0.0023
     EDDAV:  cpu time    0.0312: real time    0.0341
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0156: real time    0.0164
    MIXING:  cpu time    0.0156: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1799

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2165834E-04  (-0.3155705E-06)
 number of electron       8.0000038 magnetization 
 augmentation part        0.3292489 magnetization 

 Broyden mixing:
  rms(total) = 0.19018E-03    rms(broyden)= 0.18996E-03
  rms(prec ) = 0.48761E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7565
  3.3096  2.4964  1.7034  1.2050  0.9123  0.9123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.71422073
  -Hartree energ DENC   =      -309.96275297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92150985
  PAW double counting   =       595.98012623     -597.62425037
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.88324818
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24481044 eV

  energy without entropy =      -19.25640625  energy(sigma->0) =      -19.24867571


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




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


    POTLOK:  cpu time    0.1250: real time    0.1244
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0312: real time    0.0337
       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    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1819

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3087434E-04  (-0.7098204E-06)
 number of electron       8.0000038 magnetization 
 augmentation part        0.3292785 magnetization 

 Broyden mixing:
  rms(total) = 0.36056E-03    rms(broyden)= 0.36049E-03
  rms(prec ) = 0.46095E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5318
  2.9649  2.4442  1.6654  1.2085  0.8743  0.7825  0.7825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.71422073
  -Hartree energ DENC   =      -309.95401252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92097599
  PAW double counting   =       596.00442661     -597.64846682
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.89156957
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24484131 eV

  energy without entropy =      -19.25643712  energy(sigma->0) =      -19.24870658


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




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


    POTLOK:  cpu time    0.1094: real time    0.1290
    SETDIJ:  cpu time    0.0156: real time    0.0030
     EDDAV:  cpu time    0.0469: real time    0.0477
       DOS:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1801

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5152705E-06  (-0.9880932E-08)
 number of electron       8.0000038 magnetization 
 augmentation part        0.3292785 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.71422073
  -Hartree energ DENC   =      -309.95580859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92107775
  PAW double counting   =       595.99436116     -597.63841824
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.88985892
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.24484183 eV

  energy without entropy =      -19.25643764  energy(sigma->0) =      -19.24870710


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.1943       2 -42.7234       3 -43.1943       4 -72.3715



 E-fermi :  -4.9197     XC(G=0):  -1.7122     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4201      2.00000
      2     -11.6529      2.00000
      3     -11.2839      2.00000
      4      -5.0880      2.00000
      5      -1.1149     -0.00000
      6       1.3631      0.00000
      7       1.6603      0.00000
      8       1.6615      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  -4.076   0.001   0.000   0.002
 -4.076  -6.946   0.004   0.000   0.007
  0.001   0.004  -0.328   0.000   0.003
  0.000   0.000   0.000  -0.330   0.000
  0.002   0.007   0.003   0.000  -0.323
 total augmentation occupancy for first ion, spin component:           1
  3.940  -0.787  -0.308   0.000  -0.557
 -0.787   0.177   0.062   0.000   0.111
 -0.308   0.062   0.034   0.000   0.038
  0.000   0.000   0.000   0.035   0.000
 -0.557   0.111   0.038   0.000   0.082


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


    CHARGE:  cpu time    0.0156: real time    0.0119
    FORLOC:  cpu time    0.0156: real time    0.0105
    FORNL :  cpu time    0.0000: real time    0.0086
    STRESS:  cpu time    0.0625: real time    0.0627
    FORCOR:  cpu time    0.1406: real time    0.1303
    FORHAR:  cpu time    0.0312: real time    0.0383
    MIXING:  cpu time    0.0000: real time    0.0062
    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      91.73462    55.98398   -90.00440    -0.00000     0.00000     0.00000
  Hartree   137.85525   110.97135    61.14185    -0.00000     0.00000    -0.00000
  E(xc)     -30.74892   -30.76687   -31.21958    -0.00000     0.00000    -0.00000
  Local    -293.03571  -233.19216   -69.65211    -0.00000    -0.00000    -0.00000
  n-local   -23.13604   -22.85700   -25.29579    -0.00000    -0.00000    -0.00000
  augment     1.17353     1.20542     2.12235    -0.00000    -0.00000    -0.00000
  Kinetic   115.45851   116.10554   151.37426     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01168    -1.86264    -0.84633     0.00000     0.00000     0.00000
  in kB      -0.05570    -8.88179    -4.03562     0.00000     0.00000     0.00000
  external pressure =       -4.32 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
 -----------------------------------------------------------------------------------------------
   -.613E+02 -.347E+02 -.304E-05   0.685E+02 0.387E+02 0.427E-05   -.683E+01 -.375E+01 0.000E+00   0.103E-02 0.318E-03 -.483E-09
   0.166E-13 0.680E+02 -.327E-05   0.309E-16 -.734E+02 0.372E-05   0.000E+00 0.676E+01 0.000E+00   0.136E-14 -.869E-03 -.631E-09
   0.613E+02 -.347E+02 -.356E-05   -.685E+02 0.387E+02 0.427E-05   0.683E+01 -.375E+01 0.000E+00   -.103E-02 0.318E-03 -.483E-09
   0.979E-13 0.254E+01 0.343E-04   -.701E-14 -.410E+01 -.123E-04   0.000E+00 -.468E+00 0.000E+00   0.148E-13 -.505E-02 0.821E-08
 -----------------------------------------------------------------------------------------------
   0.197E-13 0.122E+01 0.245E-04   0.720E-14 0.000E+00 0.000E+00   0.000E+00 -.121E+01 0.000E+00   0.159E-13 -.528E-02 0.661E-08


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.86990      4.00062      4.00000         0.394747      0.321137      0.000000
      3.00000      2.47946      4.00000        -0.000000      1.392759      0.000000
      2.13010      4.00062      4.00000        -0.394747      0.321137      0.000000
      3.00000      3.51859      4.00000        -0.000000     -2.035032      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.001661      0.000024


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.24484183 eV

  energy  without entropy=      -19.25643764  energy(sigma->0) =      -19.24870710

 d Force = 0.1722680E-02[-0.107E+00, 0.110E+00]  d Energy = 0.2182318E-03 0.150E-02
 d Force =-0.1576417E+01[-0.184E+01,-0.131E+01]  d Ewald  =-0.1580895E+01 0.448E-02


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


    POTLOK:  cpu time    0.1250: real time    0.1249


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.181642    0.181642

 NEB: Tangent
 ----------------------------------------------
     -0.00000      0.00000     -0.41969
      0.00000      0.00000     -0.42366
      0.00000      0.00000     -0.41969
      0.00000     -0.00000      0.68427

 NEB: forces: par spring, perp REAL, dneb     0.000001    2.568860    0.000000
 NEB: distance to prev, next image, angle between     0.477205    0.477205  137.423381
 NEB: projections on to tangent (spring, REAL)     0.000001    0.000000

 stress matrix after NEB project (eV)
     -0.01168      0.00000      0.00000
      0.00000     -1.86264      0.00000
      0.00000      0.00000     -0.84633
  FORCES: max atom, RMS     2.035032    1.284430
  FORCE total and by dimension    2.568860    2.035032
  Stress total and by dimension    2.045932    1.862641
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    3.4045643845246373E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -1.24395842     -0.91131256      0.00000048
      0.00000000     -2.09532770      0.00000047
      1.24395842     -0.91131256      0.00000048
      0.00000000      3.91795282     -0.00000050
 OPT: LBFGS, DeltaR:
     -0.01420710     -0.01008334      0.00000002
      0.00000000     -0.01404001      0.00000002
      0.01420710     -0.01008334      0.00000002
      0.00000000      0.03420669     -0.00000003
 OPT: LBFGS, itr, rho:            7   3.3942354734706068     
 OPT: LBFGS, bound:            7
 OPT: LBFGS: positions in Cartesian coordinates
      3.87227743      4.00273432      4.00000003
      3.00000000      2.49357828      4.00000003
      2.12772257      4.00273432      4.00000003
      3.00000000      3.50024608      3.99999996
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.6719: real time    0.7303
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0030
     LOOP+:  cpu time    2.7344: real time    2.8300


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


    POTLOK:  cpu time    0.1250: real time    0.1311
    SETDIJ:  cpu time    0.0000: real time    0.0035
     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    0.0156
    MIXING:  cpu time    0.0000: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1980

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3189702E-01  (-0.1755357E+00)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3299779 magnetization 

 Broyden mixing:
  rms(total) = 0.33118E-01    rms(broyden)= 0.32918E-01
  rms(prec ) = 0.42811E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25725696
  -Hartree energ DENC   =      -310.27057705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93680948
  PAW double counting   =       595.93873744     -597.58283322
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16571622
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27673833 eV

  energy without entropy =      -19.28833414  energy(sigma->0) =      -19.28060360


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




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


    POTLOK:  cpu time    0.1250: real time    0.1251
    SETDIJ:  cpu time    0.0156: real time    0.0039
     EDDAV:  cpu time    0.0312: real time    0.0394
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0149
    MIXING:  cpu time    0.0000: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1876

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2241573E-03  (-0.2147317E-02)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3301310 magnetization 

 Broyden mixing:
  rms(total) = 0.20946E-01    rms(broyden)= 0.20927E-01
  rms(prec ) = 0.27172E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5869
  1.5869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25725696
  -Hartree energ DENC   =      -310.40532780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94448699
  PAW double counting   =       597.94912617     -599.59420426
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.03743652
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27651417 eV

  energy without entropy =      -19.28810999  energy(sigma->0) =      -19.28037944


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




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


    POTLOK:  cpu time    0.1406: real time    0.1287
    SETDIJ:  cpu time    0.0000: real time    0.0045
     EDDAV:  cpu time    0.0625: real time    0.0621
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0156: real time    0.0213
    MIXING:  cpu time    0.0156: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2225

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8598657E-03  (-0.3540339E-03)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3298986 magnetization 

 Broyden mixing:
  rms(total) = 0.43797E-02    rms(broyden)= 0.43684E-02
  rms(prec ) = 0.50724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5401
  1.1446  1.9355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25725696
  -Hartree energ DENC   =      -310.46456183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94788290
  PAW double counting   =       598.68842372     -600.33458046
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.97965987
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27565431 eV

  energy without entropy =      -19.28725012  energy(sigma->0) =      -19.27951958


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




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


    POTLOK:  cpu time    0.1406: real time    0.1994
    SETDIJ:  cpu time    0.0156: real time    0.0046
     EDDAV:  cpu time    0.0469: real time    0.0635
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0156: real time    0.0208
    MIXING:  cpu time    0.0000: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2957

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7203443E-04  (-0.5392057E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3299912 magnetization 

 Broyden mixing:
  rms(total) = 0.21684E-02    rms(broyden)= 0.21675E-02
  rms(prec ) = 0.24060E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4858
  2.2673  1.0950  1.0950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25725696
  -Hartree energ DENC   =      -310.43801183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94640657
  PAW double counting   =       598.59725783     -600.24320437
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.00501579
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27572634 eV

  energy without entropy =      -19.28732215  energy(sigma->0) =      -19.27959161


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




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


    POTLOK:  cpu time    0.1406: real time    0.1499
    SETDIJ:  cpu time    0.0000: real time    0.0045
     EDDAV:  cpu time    0.0469: real time    0.0561
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0138
    MIXING:  cpu time    0.0000: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2286

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2085425E-04  (-0.7633052E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3299995 magnetization 

 Broyden mixing:
  rms(total) = 0.97555E-03    rms(broyden)= 0.97547E-03
  rms(prec ) = 0.13023E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5945
  2.4817  0.9802  1.4580  1.4580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25725696
  -Hartree energ DENC   =      -310.43671680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94631713
  PAW double counting   =       598.70065836     -600.34671217
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.00613496
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27574720 eV

  energy without entropy =      -19.28734301  energy(sigma->0) =      -19.27961247


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




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


    POTLOK:  cpu time    0.1406: real time    0.1326
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0469: real time    0.0470
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0085
    MIXING:  cpu time    0.0156: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1968

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8148342E-05  (-0.6434769E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3300054 magnetization 

 Broyden mixing:
  rms(total) = 0.19885E-03    rms(broyden)= 0.19849E-03
  rms(prec ) = 0.34947E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5499
  2.4821  1.9276  1.2018  1.2018  0.9363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25725696
  -Hartree energ DENC   =      -310.43548580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94620945
  PAW double counting   =       598.73551670     -600.38161161
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.00722532
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27575535 eV

  energy without entropy =      -19.28735116  energy(sigma->0) =      -19.27962062


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




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


    POTLOK:  cpu time    0.1250: real time    0.1322
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0469: real time    0.0430
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0116
    MIXING:  cpu time    0.0000: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1964

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4275074E-05  (-0.1365337E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3300069 magnetization 

 Broyden mixing:
  rms(total) = 0.10181E-03    rms(broyden)= 0.10162E-03
  rms(prec ) = 0.22579E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5702
  2.5699  1.8189  1.8189  1.3041  0.9547  0.9547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25725696
  -Hartree energ DENC   =      -310.43509922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94616639
  PAW double counting   =       598.72573989     -600.37183443
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.00757350
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27575962 eV

  energy without entropy =      -19.28735543  energy(sigma->0) =      -19.27962489


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




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


    POTLOK:  cpu time    0.1250: real time    0.1313
    SETDIJ:  cpu time    0.0000: real time    0.0029
     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    0.0126
    MIXING:  cpu time    0.0000: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1891

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4408287E-05  (-0.6568374E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3300074 magnetization 

 Broyden mixing:
  rms(total) = 0.57389E-04    rms(broyden)= 0.57364E-04
  rms(prec ) = 0.99594E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6151
  2.7860  2.4059  1.5427  1.5427  0.9839  1.0222  1.0222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25725696
  -Hartree energ DENC   =      -310.43521939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94615223
  PAW double counting   =       598.71496444     -600.36105377
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.00744878
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27576403 eV

  energy without entropy =      -19.28735984  energy(sigma->0) =      -19.27962930


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




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


    POTLOK:  cpu time    0.1250: real time    0.1213
    SETDIJ:  cpu time    0.0000: real time    0.0030
     EDDAV:  cpu time    0.0469: real time    0.0420
       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    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1816

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1463162E-05  (-0.1282161E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3300073 magnetization 

 Broyden mixing:
  rms(total) = 0.34287E-04    rms(broyden)= 0.34287E-04
  rms(prec ) = 0.53822E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8802
  4.3019  2.4202  2.3106  1.6095  1.4629  0.9652  0.9652  1.0063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25725696
  -Hartree energ DENC   =      -310.43538256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94615054
  PAW double counting   =       598.71651927     -600.36260920
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.00728478
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27576549 eV

  energy without entropy =      -19.28736130  energy(sigma->0) =      -19.27963076


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




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


    POTLOK:  cpu time    0.1250: real time    0.1307
    SETDIJ:  cpu time    0.0156: real time    0.0038
     EDDAV:  cpu time    0.0312: real time    0.0361
       DOS:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1711

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6632635E-06  (-0.5938054E-08)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3300073 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25725696
  -Hartree energ DENC   =      -310.43578596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94616837
  PAW double counting   =       598.72228472     -600.36837693
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.00689759
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27576616 eV

  energy without entropy =      -19.28736197  energy(sigma->0) =      -19.27963143


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0496       2 -43.0453       3 -43.0496       4 -72.3639



 E-fermi :  -4.9222     XC(G=0):  -1.7135     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4381      2.00000
      2     -11.4894      2.00000
      3     -11.4853      2.00000
      4      -5.0906      2.00000
      5      -1.1121     -0.00000
      6       1.3568      0.00000
      7       1.6591      0.00000
      8       1.7185      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
 -2.362  -4.074   0.001   0.000   0.002
 -4.074  -6.941   0.004   0.000   0.006
  0.001   0.004  -0.329   0.000   0.003
  0.000   0.000   0.000  -0.331   0.000
  0.002   0.006   0.003   0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.888  -0.780  -0.305   0.000  -0.529
 -0.780   0.176   0.062   0.000   0.107
 -0.305   0.062   0.033   0.000   0.036
  0.000   0.000   0.000   0.033   0.000
 -0.529   0.107   0.036   0.000   0.075


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


    CHARGE:  cpu time    0.0156: real time    0.0123
    FORLOC:  cpu time    0.0000: real time    0.0106
    FORNL :  cpu time    0.0156: real time    0.0102
    STRESS:  cpu time    0.0625: real time    0.0535
    FORCOR:  cpu time    0.1094: real time    0.1111
    FORHAR:  cpu time    0.0469: real time    0.0440
    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      88.44879    59.81010   -90.00166     0.00000     0.00000     0.00000
  Hartree   137.82469   111.30039    61.31081    -0.00000     0.00000    -0.00000
  E(xc)     -30.78348   -30.78552   -31.24577    -0.00000     0.00000    -0.00000
  Local    -291.03520  -235.90970   -69.87730     0.00000    -0.00000     0.00000
  n-local   -23.07519   -23.06177   -25.33935    -0.00000     0.00000    -0.00000
  augment     1.19175     1.19096     2.12369     0.00000     0.00000     0.00000
  Kinetic   115.94446   115.92612   151.48906    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79709    -0.84233    -0.85343     0.00000     0.00000     0.00000
  in kB      -3.80084    -4.01657    -4.06947     0.00000     0.00000     0.00000
  external pressure =       -3.96 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
 -----------------------------------------------------------------------------------------------
   -.600E+02 -.352E+02 -.376E-05   0.664E+02 0.389E+02 0.530E-05   -.649E+01 -.374E+01 0.000E+00   0.534E-05 -.284E-05 -.191E-09
   0.169E-13 0.704E+02 -.419E-05   -.485E-16 -.778E+02 0.528E-05   0.000E+00 0.750E+01 0.000E+00   0.100E-14 0.176E-04 -.179E-09
   0.600E+02 -.352E+02 -.429E-05   -.664E+02 0.389E+02 0.530E-05   0.649E+01 -.374E+01 0.000E+00   -.534E-05 -.284E-05 -.191E-09
   0.969E-13 0.191E-01 0.399E-04   -.141E-13 -.366E-01 -.159E-04   0.000E+00 0.322E-01 0.000E+00   0.927E-14 -.106E-03 0.177E-09
 -----------------------------------------------------------------------------------------------
   -.453E-13 -.469E-01 0.277E-04   0.951E-16 -.143E-13 0.000E+00   0.000E+00 0.476E-01 0.000E+00   0.104E-13 -.940E-04 -.383E-09


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87228      4.00273      4.00000        -0.066258     -0.034724      0.000000
      3.00000      2.49358      4.00000         0.000000      0.054913      0.000000
      2.12772      4.00273      4.00000         0.066258     -0.034724      0.000000
      3.00000      3.50025      4.00000         0.000000      0.014535      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000517      0.000028


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27576616 eV

  energy  without entropy=      -19.28736197  energy(sigma->0) =      -19.27963143

 d Force = 0.3014103E-01[ 0.465E-04, 0.602E-01]  d Energy = 0.3092433E-01-0.783E-03
 d Force =-0.5443946E+00[-0.618E+00,-0.471E+00]  d Ewald  =-0.5430362E+00-0.136E-02


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


    POTLOK:  cpu time    0.1250: real time    0.1251


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.202929    0.202929

 NEB: Tangent
 ----------------------------------------------
      0.00000      0.00000     -0.46735
      0.00000      0.00000     -0.47310
     -0.00000      0.00000     -0.46735
      0.00000     -0.00000      0.58254

 NEB: forces: par spring, perp REAL, dneb     0.000001    0.120077    0.000000
 NEB: distance to prev, next image, angle between     0.432722    0.432722  142.734145
 NEB: projections on to tangent (spring, REAL)     0.000001   -0.000000

 stress matrix after NEB project (eV)
     -0.79709      0.00000      0.00000
      0.00000     -0.84233      0.00000
      0.00000      0.00000     -0.85343
  FORCES: max atom, RMS     0.074806    0.060039
  FORCE total and by dimension    0.120077    0.066258
  Stress total and by dimension    1.439868    0.853427
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    7.4984292274420300E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.46100472      0.35586116      0.00000027
     -0.00000000      1.33784552      0.00000027
     -0.46100472      0.35586116      0.00000027
     -0.00000000     -2.04956785     -0.00000043
 OPT: LBFGS, DeltaR:
      0.00237955      0.00211351      0.00000001
      0.00000000      0.01411910      0.00000001
     -0.00237955      0.00211351      0.00000001
      0.00000000     -0.01834611     -0.00000001
 OPT: LBFGS, itr, rho:            8   13.631291631387397     
 OPT: LBFGS, bound:            8
 OPT: LBFGS: positions in Cartesian coordinates
      3.86007886      3.99704305      4.00000001
      3.00000000      2.51973911      4.00000001
      2.13992114      3.99704305      4.00000001
      3.00000000      3.48546779      3.99999999
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.3594: real time    0.3584
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0023
     LOOP+:  cpu time    2.6875: real time    2.8089


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


    POTLOK:  cpu time    0.1406: real time    0.1388
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0389
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0144
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2011

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3618099E-01  (-0.1575366E+00)
 number of electron       8.0000045 magnetization 
 augmentation part        0.3408902 magnetization 

 Broyden mixing:
  rms(total) = 0.51990E-01    rms(broyden)= 0.51896E-01
  rms(prec ) = 0.70249E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        62.48059795
  -Hartree energ DENC   =      -312.60786791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.06234661
  PAW double counting   =       598.72152355     -600.36761457
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -99.13815442
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23958450 eV

  energy without entropy =      -19.25118031  energy(sigma->0) =      -19.24344977


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




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


    POTLOK:  cpu time    0.1250: real time    0.1310
    SETDIJ:  cpu time    0.0156: real time    0.0030
     EDDAV:  cpu time    0.0469: real time    0.0438
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0119
    MIXING:  cpu time    0.0000: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1945

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4731780E-02  (-0.2833249E-02)
 number of electron       8.0000045 magnetization 
 augmentation part        0.3381591 magnetization 

 Broyden mixing:
  rms(total) = 0.25823E-01    rms(broyden)= 0.25802E-01
  rms(prec ) = 0.32330E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5142
  1.5142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        62.48059795
  -Hartree energ DENC   =      -313.49428676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.11258830
  PAW double counting   =       608.29872373     -609.95904255
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.28301768
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23485272 eV

  energy without entropy =      -19.24644853  energy(sigma->0) =      -19.23871799


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




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


    POTLOK:  cpu time    0.1406: real time    0.1254
    SETDIJ:  cpu time    0.0000: real time    0.0025
     EDDAV:  cpu time    0.0312: real time    0.0337
       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    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1775

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8093137E-03  (-0.5334819E-03)
 number of electron       8.0000044 magnetization 
 augmentation part        0.3365280 magnetization 

 Broyden mixing:
  rms(total) = 0.10535E-01    rms(broyden)= 0.10523E-01
  rms(prec ) = 0.12426E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4728
  1.4728  1.4728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        62.48059795
  -Hartree energ DENC   =      -313.87362278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.13507296
  PAW double counting   =       615.50359157     -617.17113592
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.91813147
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23404341 eV

  energy without entropy =      -19.24563922  energy(sigma->0) =      -19.23790868


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




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


    POTLOK:  cpu time    0.1250: real time    0.1276
    SETDIJ:  cpu time    0.0000: real time    0.0036
     EDDAV:  cpu time    0.0312: real time    0.0320
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0116
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1794

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8687196E-05  (-0.8454019E-04)
 number of electron       8.0000044 magnetization 
 augmentation part        0.3372741 magnetization 

 Broyden mixing:
  rms(total) = 0.49730E-02    rms(broyden)= 0.49724E-02
  rms(prec ) = 0.59326E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5869
  2.5304  1.1151  1.1151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        62.48059795
  -Hartree energ DENC   =      -313.72023443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.12703217
  PAW double counting   =       617.93018022     -619.59687241
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.06432250
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23403472 eV

  energy without entropy =      -19.24563053  energy(sigma->0) =      -19.23789999


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




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


    POTLOK:  cpu time    0.1406: real time    0.1286
    SETDIJ:  cpu time    0.0000: real time    0.0048
     EDDAV:  cpu time    0.0469: real time    0.0422
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0122
    MIXING:  cpu time    0.0156: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1916

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1896912E-04  (-0.2204764E-04)
 number of electron       8.0000044 magnetization 
 augmentation part        0.3369247 magnetization 

 Broyden mixing:
  rms(total) = 0.13456E-02    rms(broyden)= 0.13447E-02
  rms(prec ) = 0.19462E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5291
  2.3644  1.5586  1.2229  0.9704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        62.48059795
  -Hartree energ DENC   =      -313.80510275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.13210583
  PAW double counting   =       620.59045714     -622.25920501
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.98249114
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23405369 eV

  energy without entropy =      -19.24564950  energy(sigma->0) =      -19.23791896


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




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


    POTLOK:  cpu time    0.1250: real time    0.1297
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0469: real time    0.0361
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0138
    MIXING:  cpu time    0.0000: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1886

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1000530E-04  (-0.2363848E-05)
 number of electron       8.0000044 magnetization 
 augmentation part        0.3370100 magnetization 

 Broyden mixing:
  rms(total) = 0.68794E-03    rms(broyden)= 0.68766E-03
  rms(prec ) = 0.84033E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4413
  2.5781  1.6831  1.3478  0.7987  0.7987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        62.48059795
  -Hartree energ DENC   =      -313.78242572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.13067055
  PAW double counting   =       620.65433326     -622.32286811
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.00395591
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23406370 eV

  energy without entropy =      -19.24565951  energy(sigma->0) =      -19.23792897


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




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


    POTLOK:  cpu time    0.1250: real time    0.1289
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0418
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0121
    MIXING:  cpu time    0.0000: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1930

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7278338E-05  (-0.1440317E-06)
 number of electron       8.0000044 magnetization 
 augmentation part        0.3370115 magnetization 

 Broyden mixing:
  rms(total) = 0.25003E-03    rms(broyden)= 0.24997E-03
  rms(prec ) = 0.42927E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5392
  2.4928  2.1144  1.6032  1.1878  0.9186  0.9186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        62.48059795
  -Hartree energ DENC   =      -313.78235363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.13062672
  PAW double counting   =       620.91461491     -622.58325966
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.00388154
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23407097 eV

  energy without entropy =      -19.24566678  energy(sigma->0) =      -19.23793624


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




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


    POTLOK:  cpu time    0.1250: real time    0.1298
    SETDIJ:  cpu time    0.0156: real time    0.0024
     EDDAV:  cpu time    0.0312: real time    0.0369
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0141
    MIXING:  cpu time    0.0000: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1884

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1088174E-04  (-0.2264874E-06)
 number of electron       8.0000044 magnetization 
 augmentation part        0.3370431 magnetization 

 Broyden mixing:
  rms(total) = 0.18675E-03    rms(broyden)= 0.18662E-03
  rms(prec ) = 0.28063E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6089
  2.9487  2.5384  1.7009  1.2149  0.9804  0.9394  0.9394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        62.48059795
  -Hartree energ DENC   =      -313.77513212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.13011710
  PAW double counting   =       620.91680168     -622.58535250
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.01069825
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23408186 eV

  energy without entropy =      -19.24567767  energy(sigma->0) =      -19.23794713


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




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


    POTLOK:  cpu time    0.1250: real time    0.1246
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0625: real time    0.0533
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0156: real time    0.0118
    MIXING:  cpu time    0.0000: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2003

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5239668E-05  (-0.4147074E-07)
 number of electron       8.0000044 magnetization 
 augmentation part        0.3370341 magnetization 

 Broyden mixing:
  rms(total) = 0.14751E-03    rms(broyden)= 0.14751E-03
  rms(prec ) = 0.17748E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7080
  3.5168  2.4260  1.8796  1.8796  0.9446  0.9446  1.0362  1.0362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        62.48059795
  -Hartree energ DENC   =      -313.77770314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.13020674
  PAW double counting   =       620.91995305     -622.58852300
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.00820297
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23408710 eV

  energy without entropy =      -19.24568291  energy(sigma->0) =      -19.23795237


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




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


    POTLOK:  cpu time    0.1250: real time    0.1205
    SETDIJ:  cpu time    0.0000: real time    0.0033
     EDDAV:  cpu time    0.0312: real time    0.0380
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0123
    MIXING:  cpu time    0.0000: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1784

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2612802E-05  (-0.1881366E-07)
 number of electron       8.0000044 magnetization 
 augmentation part        0.3370292 magnetization 

 Broyden mixing:
  rms(total) = 0.15042E-04    rms(broyden)= 0.14999E-04
  rms(prec ) = 0.35229E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8858
  4.9445  2.7050  2.3002  1.8234  1.1724  1.1724  0.9390  0.9390  0.9767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        62.48059795
  -Hartree energ DENC   =      -313.77989059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.13030572
  PAW double counting   =       620.88143243     -622.55000061
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.00611890
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23408971 eV

  energy without entropy =      -19.24568552  energy(sigma->0) =      -19.23795498


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




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


    POTLOK:  cpu time    0.1406: real time    0.1277
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0486
       DOS:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1807

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5703914E-06  (-0.3635066E-08)
 number of electron       8.0000044 magnetization 
 augmentation part        0.3370292 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        62.48059795
  -Hartree energ DENC   =      -313.78083478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.13034394
  PAW double counting   =       620.86469666     -622.53326399
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.00521434
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23409028 eV

  energy without entropy =      -19.24568609  energy(sigma->0) =      -19.23795555


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0973       2 -43.5447       3 -43.0973       4 -72.3532



 E-fermi :  -4.9542     XC(G=0):  -1.7024     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6222      2.00000
      2     -11.7759      2.00000
      3     -11.4819      2.00000
      4      -5.1226      2.00000
      5      -1.0747     -0.00000
      6       1.3819      0.00000
      7       1.6655      0.00000
      8       1.7999      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
 -2.362  -4.074   0.001   0.000   0.002
 -4.074  -6.942   0.004   0.000   0.006
  0.001   0.004  -0.328   0.000   0.003
  0.000   0.000   0.000  -0.331   0.000
  0.002   0.006   0.003   0.000  -0.324
 total augmentation occupancy for first ion, spin component:           1
  3.918  -0.784  -0.319   0.000  -0.535
 -0.784   0.176   0.064   0.000   0.107
 -0.319   0.064   0.035   0.000   0.038
  0.000   0.000   0.000   0.034   0.000
 -0.535   0.107   0.038   0.000   0.076


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


    CHARGE:  cpu time    0.0156: real time    0.0131
    FORLOC:  cpu time    0.0156: real time    0.0111
    FORNL :  cpu time    0.0000: real time    0.0098
    STRESS:  cpu time    0.0625: real time    0.0713
    FORCOR:  cpu time    0.1094: real time    0.1242
    FORHAR:  cpu time    0.0312: real time    0.0327
    MIXING:  cpu time    0.0156: real time    0.0077
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      87.55687    64.91392   -89.99021     0.00000    -0.00000    -0.00000
  Hartree   138.73370   112.50772    62.53870    -0.00000    -0.00000    -0.00000
  E(xc)     -30.98896   -30.97827   -31.43873     0.00000     0.00000     0.00000
  Local    -291.45638  -240.20097   -71.54131     0.00000     0.00000     0.00000
  n-local   -23.51735   -23.71639   -25.70324    -0.00000     0.00000    -0.00000
  augment     1.21201     1.17647     2.14631     0.00000     0.00000    -0.00000
  Kinetic   117.44835   116.88131   152.43343    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.32467     1.27087    -0.86795     0.00000     0.00000     0.00000
  in kB      -1.54816     6.06001    -4.13874     0.00000     0.00000     0.00000
  external pressure =        0.12 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
 -----------------------------------------------------------------------------------------------
   -.601E+02 -.364E+02 -.109E-05   0.669E+02 0.404E+02 0.175E-05   -.655E+01 -.392E+01 0.000E+00   -.596E-04 -.523E-04 -.337E-11
   0.183E-13 0.737E+02 -.135E-05   0.380E-16 -.844E+02 0.194E-05   0.000E+00 0.855E+01 0.000E+00   0.110E-14 0.106E-03 0.163E-11
   0.601E+02 -.364E+02 -.145E-05   -.669E+02 0.404E+02 0.175E-05   0.655E+01 -.392E+01 0.000E+00   0.596E-04 -.523E-04 -.337E-11
   0.991E-13 -.206E+01 0.958E-05   0.720E-14 0.360E+01 -.545E-05   0.000E+00 0.474E+00 0.000E+00   0.223E-14 -.198E-03 -.671E-09
 -----------------------------------------------------------------------------------------------
   0.163E-12 -.118E+01 0.569E-05   -.701E-14 -.711E-14 0.000E+00   0.000E+00 0.118E+01 0.000E+00   0.316E-14 -.196E-03 -.676E-09


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.86008      3.99704      4.00000         0.221137      0.043021      0.000000
      3.00000      2.51974      4.00000         0.000000     -2.097261      0.000000
      2.13992      3.99704      4.00000        -0.221137      0.043021      0.000000
      3.00000      3.48547      4.00000         0.000000      2.011220      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.001132      0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.23409028 eV

  energy  without entropy=      -19.24568609  energy(sigma->0) =      -19.23795555

 d Force =-0.4361986E-01[-0.905E-01, 0.323E-02]  d Energy =-0.4167588E-01-0.194E-02
 d Force =-0.4225914E+01[-0.435E+01,-0.410E+01]  d Ewald  =-0.4223341E+01-0.257E-02


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


    POTLOK:  cpu time    0.1250: real time    0.1302


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.063513    0.063525

 NEB: Tangent
 ----------------------------------------------
     -0.00000     -0.00000     -0.58366
      0.00000     -0.00000     -0.53929
      0.00000     -0.00000     -0.58366
      0.00000      0.00001      0.16691

 NEB: forces: par spring, perp REAL, dneb     0.000001    2.923185    0.000000
 NEB: distance to prev, next image, angle between     0.358349    0.358349  170.990363
 NEB: projections on to tangent (spring, REAL)    -0.000001    0.000020

 stress matrix after NEB project (eV)
     -0.32467      0.00000      0.00000
      0.00000      1.27087      0.00000
      0.00000      0.00000     -0.86795
  FORCES: max atom, RMS     2.097261    1.461593
  FORCE total and by dimension    2.923185    2.097261
  Stress total and by dimension    1.572856    1.270874
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    4.2998667788875213E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.28739504     -0.07774497     -0.00002305
     -0.00000000      2.15217398     -0.00002130
      0.28739504     -0.07774497     -0.00002305
     -0.00000000     -1.99668405      0.00000660
 OPT: LBFGS, DeltaR:
     -0.01219857     -0.00569127     -0.00000002
      0.00000000      0.02616083     -0.00000002
      0.01219857     -0.00569127     -0.00000002
      0.00000000     -0.01477829      0.00000003
 OPT: LBFGS, itr, rho:            9  0.86212191459419585     
 OPT: LBFGS, bound:            9
 OPT: LBFGS: positions in Cartesian coordinates
      3.86973371      4.00182555      4.00000016
      3.00000000      2.49867239      4.00000015
      2.13026629      4.00182555      4.00000016
      3.00000000      3.49696951      3.99999993
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.6875: real time    0.6913
    FEWALD:  cpu time    0.0000: real time    0.0008
    ORTHCH:  cpu time    0.0000: real time    0.0026
     LOOP+:  cpu time    3.1562: real time    3.1764


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


    POTLOK:  cpu time    0.1094: real time    0.1202
    SETDIJ:  cpu time    0.0156: real time    0.0039
     EDDAV:  cpu time    0.0312: real time    0.0397
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0106
    MIXING:  cpu time    0.0000: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1782

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4437143E-01  (-0.9877309E-01)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3280934 magnetization 

 Broyden mixing:
  rms(total) = 0.42034E-01    rms(broyden)= 0.41961E-01
  rms(prec ) = 0.57541E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.06705074
  -Hartree energ DENC   =      -312.01587489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.03602457
  PAW double counting   =       620.87613556     -622.54470510
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.30667629
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27846113 eV

  energy without entropy =      -19.29005695  energy(sigma->0) =      -19.28232640


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




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


    POTLOK:  cpu time    0.1250: real time    0.1262
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0625: real time    0.0548
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0094
    MIXING:  cpu time    0.0156: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2006

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3374400E-02  (-0.1889420E-02)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3306250 magnetization 

 Broyden mixing:
  rms(total) = 0.20836E-01    rms(broyden)= 0.20818E-01
  rms(prec ) = 0.25593E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4209
  1.4209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.06705074
  -Hartree energ DENC   =      -311.27376220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.99378210
  PAW double counting   =       613.54411075     -615.20089263
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.01495977
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27508674 eV

  energy without entropy =      -19.28668255  energy(sigma->0) =      -19.27895201


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




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


    POTLOK:  cpu time    0.1250: real time    0.1255
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0477
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0087
    MIXING:  cpu time    0.0000: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1922

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4716191E-03  (-0.2573533E-03)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3316111 magnetization 

 Broyden mixing:
  rms(total) = 0.88724E-02    rms(broyden)= 0.88654E-02
  rms(prec ) = 0.10205E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5603
  1.4426  1.6780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.06705074
  -Hartree energ DENC   =      -311.03532491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97941233
  PAW double counting   =       607.81902408     -609.47078235
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.24357928
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27461512 eV

  energy without entropy =      -19.28621093  energy(sigma->0) =      -19.27848039


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




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


    POTLOK:  cpu time    0.1250: real time    0.1192
    SETDIJ:  cpu time    0.0000: real time    0.0046
     EDDAV:  cpu time    0.0469: real time    0.0431
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0114
    MIXING:  cpu time    0.0156: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1840

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3576471E-05  (-0.4132547E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3311487 magnetization 

 Broyden mixing:
  rms(total) = 0.35311E-02    rms(broyden)= 0.35308E-02
  rms(prec ) = 0.41812E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6333
  2.6216  1.1391  1.1391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.06705074
  -Hartree energ DENC   =      -311.12769069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98403402
  PAW double counting   =       604.99559654     -606.64718123
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15601235
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27461869 eV

  energy without entropy =      -19.28621450  energy(sigma->0) =      -19.27848396


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1322
    SETDIJ:  cpu time    0.0156: real time    0.0041
     EDDAV:  cpu time    0.0625: real time    0.0620
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0128
    MIXING:  cpu time    0.0156: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2166

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9528302E-05  (-0.1127955E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3313985 magnetization 

 Broyden mixing:
  rms(total) = 0.11532E-02    rms(broyden)= 0.11526E-02
  rms(prec ) = 0.15856E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5829
  2.5702  1.6015  1.2869  0.8732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.06705074
  -Hartree energ DENC   =      -311.06843457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98058498
  PAW double counting   =       603.05140412     -604.70150893
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.21330883
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27462822 eV

  energy without entropy =      -19.28622403  energy(sigma->0) =      -19.27849349


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1212
    SETDIJ:  cpu time    0.0156: real time    0.0029
     EDDAV:  cpu time    0.0156: real time    0.0322
       DOS:  cpu time    0.0156: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0066
    MIXING:  cpu time    0.0156: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1680

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6335584E-05  (-0.9519481E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3313498 magnetization 

 Broyden mixing:
  rms(total) = 0.48694E-03    rms(broyden)= 0.48676E-03
  rms(prec ) = 0.65014E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4138
  2.6638  1.6922  1.3106  0.7378  0.6648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.06705074
  -Hartree energ DENC   =      -311.08076556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98137907
  PAW double counting   =       602.92647814     -604.57664912
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.20171210
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27463456 eV

  energy without entropy =      -19.28623037  energy(sigma->0) =      -19.27849983


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




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


    POTLOK:  cpu time    0.1094: real time    0.1232
    SETDIJ:  cpu time    0.0000: real time    0.0045
     EDDAV:  cpu time    0.0625: real time    0.0545
       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    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2002

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4607177E-05  (-0.1530560E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3313385 magnetization 

 Broyden mixing:
  rms(total) = 0.22877E-03    rms(broyden)= 0.22874E-03
  rms(prec ) = 0.34601E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4205
  2.5034  1.5578  1.5578  0.8478  1.0280  1.0280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.06705074
  -Hartree energ DENC   =      -311.08349468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98157646
  PAW double counting   =       602.82390799     -604.47406312
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19920083
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27463916 eV

  energy without entropy =      -19.28623497  energy(sigma->0) =      -19.27850443


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




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


    POTLOK:  cpu time    0.1250: real time    0.1236
    SETDIJ:  cpu time    0.0000: real time    0.0037
     EDDAV:  cpu time    0.0469: real time    0.0446
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0130
    MIXING:  cpu time    0.0000: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1904

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3965700E-05  (-0.4271122E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3313247 magnetization 

 Broyden mixing:
  rms(total) = 0.65920E-04    rms(broyden)= 0.65832E-04
  rms(prec ) = 0.17865E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6229
  3.1503  2.5078  1.7372  1.1999  0.9605  0.9023  0.9023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.06705074
  -Hartree energ DENC   =      -311.08671677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98180045
  PAW double counting   =       602.93036477     -604.58060362
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19612298
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27464313 eV

  energy without entropy =      -19.28623894  energy(sigma->0) =      -19.27850840


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




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


    POTLOK:  cpu time    0.1250: real time    0.1200
    SETDIJ:  cpu time    0.0000: real time    0.0039
     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    0.0115
    MIXING:  cpu time    0.0000: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1835

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5369696E-05  (-0.4595435E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3313228 magnetization 

 Broyden mixing:
  rms(total) = 0.13224E-03    rms(broyden)= 0.13223E-03
  rms(prec ) = 0.15948E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6881
  3.2336  2.5337  1.9265  1.9265  1.0901  1.0901  0.8523  0.8523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.06705074
  -Hartree energ DENC   =      -311.08682945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98186784
  PAW double counting   =       602.91444183     -604.56468239
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19608135
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27464850 eV

  energy without entropy =      -19.28624431  energy(sigma->0) =      -19.27851377


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




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


    POTLOK:  cpu time    0.1406: real time    0.1294
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0469: real time    0.0497
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0156: real time    0.0134
    MIXING:  cpu time    0.0000: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1992

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2267030E-05  (-0.1564882E-07)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3313241 magnetization 

 Broyden mixing:
  rms(total) = 0.44770E-04    rms(broyden)= 0.44770E-04
  rms(prec ) = 0.65203E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8639
  5.0009  2.7034  2.3784  1.8001  1.1412  1.0195  0.9741  0.8785  0.8785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.06705074
  -Hartree energ DENC   =      -311.08522913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98179844
  PAW double counting   =       602.93631588     -604.58656334
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19760763
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27465077 eV

  energy without entropy =      -19.28624658  energy(sigma->0) =      -19.27851604


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




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


    POTLOK:  cpu time    0.1250: real time    0.1222
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0469: real time    0.0413
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1681

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3073503E-06  (-0.4960048E-08)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3313241 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        59.06705074
  -Hartree energ DENC   =      -311.08390112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98173272
  PAW double counting   =       602.94274607     -604.59298471
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.19887905
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27465107 eV

  energy without entropy =      -19.28624688  energy(sigma->0) =      -19.27851634


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0564       2 -43.1376       3 -43.0564       4 -72.3611



 E-fermi :  -4.9283     XC(G=0):  -1.7061     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4732      2.00000
      2     -11.5454      2.00000
      3     -11.4842      2.00000
      4      -5.0967      2.00000
      5      -1.1028     -0.00000
      6       1.3712      0.00000
      7       1.6611      0.00000
      8       1.7379      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
 -2.362  -4.074   0.001   0.000   0.002
 -4.074  -6.941   0.004   0.000   0.006
  0.001   0.004  -0.328   0.000   0.003
  0.000   0.000   0.000  -0.331   0.000
  0.002   0.006   0.003   0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.894  -0.781  -0.308   0.000  -0.530
 -0.781   0.176   0.062   0.000   0.107
 -0.308   0.062   0.034   0.000   0.037
  0.000   0.000   0.000   0.033   0.000
 -0.530   0.107   0.037   0.000   0.075


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


    CHARGE:  cpu time    0.0156: real time    0.0126
    FORLOC:  cpu time    0.0000: real time    0.0102
    FORNL :  cpu time    0.0156: real time    0.0098
    STRESS:  cpu time    0.0625: real time    0.0613
    FORCOR:  cpu time    0.1250: real time    0.1231
    FORHAR:  cpu time    0.0469: real time    0.0424
    MIXING:  cpu time    0.0000: real time    0.0076
    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      88.18792    60.87855   -89.99944    -0.00000     0.00000     0.00000
  Hartree   137.98622   111.54944    61.54842    -0.00000     0.00000    -0.00000
  E(xc)     -30.82355   -30.82220   -31.28301    -0.00000    -0.00000     0.00000
  Local    -291.03748  -236.83064   -70.19869     0.00000    -0.00000     0.00000
  n-local   -23.15916   -23.18983   -25.40909    -0.00000     0.00000    -0.00000
  augment     1.19586     1.18868     2.12779     0.00000    -0.00000     0.00000
  Kinetic   116.25276   116.08906   151.67101     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.71034    -0.44985    -0.85593     0.00000     0.00000     0.00000
  in kB      -3.38717    -2.14506    -4.08140     0.00000     0.00000     0.00000
  external pressure =       -3.20 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
 -----------------------------------------------------------------------------------------------
   -.600E+02 -.355E+02 -.179E-04   0.665E+02 0.392E+02 0.159E-04   -.650E+01 -.378E+01 0.000E+00   0.260E-04 0.275E-04 0.382E-09
   0.175E-13 0.711E+02 -.173E-04   -.454E-15 -.791E+02 0.154E-04   0.000E+00 0.770E+01 0.000E+00   0.233E-14 -.453E-04 0.435E-09
   0.600E+02 -.355E+02 -.184E-04   -.665E+02 0.392E+02 0.159E-04   0.650E+01 -.378E+01 0.000E+00   -.260E-04 0.275E-04 0.382E-09
   0.993E-13 -.359E+00 0.644E-04   -.212E-13 0.622E+00 -.471E-04   0.000E+00 0.130E+00 0.000E+00   0.138E-13 0.278E-03 0.464E-09
 -----------------------------------------------------------------------------------------------
   0.135E-12 -.272E+00 0.108E-04   -.701E-14 0.000E+00 0.678E-20   0.000E+00 0.273E+00 0.000E+00   0.168E-13 0.287E-03 0.166E-08


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.86973      4.00183      4.00000        -0.014172     -0.026813      0.000000
      3.00000      2.49867      4.00000         0.000000     -0.339117      0.000000
      2.13027      4.00183      4.00000         0.014172     -0.026813      0.000000
      3.00000      3.49697      4.00000         0.000000      0.392743      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000745      0.000011


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27465107 eV

  energy  without entropy=      -19.28624688  energy(sigma->0) =      -19.27851634

 d Force = 0.4156382E-01[ 0.111E-01, 0.720E-01]  d Energy = 0.4056080E-01 0.100E-02
 d Force = 0.3414870E+01[ 0.333E+01, 0.350E+01]  d Ewald  = 0.3413547E+01 0.132E-02


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


    POTLOK:  cpu time    0.1250: real time    0.1269


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.216214    0.216215

 NEB: Tangent
 ----------------------------------------------
      0.00000      0.00000     -0.50231
      0.00000      0.00000     -0.49754
     -0.00000      0.00000     -0.50231
      0.00000     -0.00000      0.49781

 NEB: forces: par spring, perp REAL, dneb     0.000001    0.520660    0.000000
 NEB: distance to prev, next image, angle between     0.406840    0.406841  151.297347
 NEB: projections on to tangent (spring, REAL)     0.000001   -0.000000

 stress matrix after NEB project (eV)
     -0.71034      0.00000      0.00000
      0.00000     -0.44985      0.00000
      0.00000      0.00000     -0.85593
  FORCES: max atom, RMS     0.392743    0.260330
  FORCE total and by dimension    0.520660    0.392743
  Stress total and by dimension    1.199818    0.855930
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    3.1873451600482688E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.23530910      0.06983340      0.00002333
     -0.00000000     -1.75814360      0.00002157
     -0.23530910      0.06983340      0.00002333
     -0.00000000      1.61847679     -0.00000687
 OPT: LBFGS, DeltaR:
      0.00965484      0.00478250      0.00000015
      0.00000000     -0.02106672      0.00000014
     -0.00965484      0.00478250      0.00000015
      0.00000000      0.01150172     -0.00000005
 OPT: LBFGS, itr, rho:           10   1.0883645509017270     
 OPT: LBFGS, bound:           10
 OPT: LBFGS: positions in Cartesian coordinates
      3.87153549      4.00263332      4.00000017
      3.00000000      2.49220361      4.00000016
      2.12846451      4.00263332      4.00000017
      3.00000000      3.50182275      3.99999993
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.2812: real time    0.2782
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0031
     LOOP+:  cpu time    2.7500: real time    2.7638


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


    POTLOK:  cpu time    0.1406: real time    0.1413
    SETDIJ:  cpu time    0.0156: real time    0.0038
     EDDAV:  cpu time    0.0312: real time    0.0385
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0156: real time    0.0089
    MIXING:  cpu time    0.0000: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1975

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1126411E-02  (-0.1402278E-01)
 number of electron       8.0000049 magnetization 
 augmentation part        0.3292961 magnetization 

 Broyden mixing:
  rms(total) = 0.12269E-01    rms(broyden)= 0.12229E-01
  rms(prec ) = 0.16527E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25755713
  -Hartree energ DENC   =      -310.65572382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95900266
  PAW double counting   =       602.94186902     -604.59210688
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.79595956
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27577718 eV

  energy without entropy =      -19.28737299  energy(sigma->0) =      -19.27964245


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1186
    SETDIJ:  cpu time    0.0156: real time    0.0037
     EDDAV:  cpu time    0.0312: real time    0.0373
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0151
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1794

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2087148E-03  (-0.2009022E-03)
 number of electron       8.0000049 magnetization 
 augmentation part        0.3298306 magnetization 

 Broyden mixing:
  rms(total) = 0.66104E-02    rms(broyden)= 0.66051E-02
  rms(prec ) = 0.84015E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5440
  1.5440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25755713
  -Hartree energ DENC   =      -310.47764809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94879873
  PAW double counting   =       601.26660152     -602.91419663
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.96626541
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27556846 eV

  energy without entropy =      -19.28716427  energy(sigma->0) =      -19.27943373


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1149
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0379
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0067
    MIXING:  cpu time    0.0000: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1672

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6040241E-04  (-0.3737852E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3301346 magnetization 

 Broyden mixing:
  rms(total) = 0.25619E-02    rms(broyden)= 0.25594E-02
  rms(prec ) = 0.30615E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4770
  1.4770  1.4770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25755713
  -Hartree energ DENC   =      -310.41060284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94487849
  PAW double counting   =       599.84210360     -601.48840441
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.03062431
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27550806 eV

  energy without entropy =      -19.28710387  energy(sigma->0) =      -19.27937333


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




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


    POTLOK:  cpu time    0.1094: real time    0.1088
    SETDIJ:  cpu time    0.0000: real time    0.0025
     EDDAV:  cpu time    0.0469: real time    0.0373
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0147
    MIXING:  cpu time    0.0000: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1687

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1095894E-05  (-0.6829898E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3299520 magnetization 

 Broyden mixing:
  rms(total) = 0.12558E-02    rms(broyden)= 0.12555E-02
  rms(prec ) = 0.14920E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5842
  2.5101  1.1212  1.1212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25755713
  -Hartree energ DENC   =      -310.44986358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94697601
  PAW double counting   =       599.36574929     -601.01226854
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.99324375
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27550916 eV

  energy without entropy =      -19.28710497  energy(sigma->0) =      -19.27937443


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1311
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0781: real time    0.0643
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0084
    MIXING:  cpu time    0.0156: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2112

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1151715E-05  (-0.1570928E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3300363 magnetization 

 Broyden mixing:
  rms(total) = 0.40337E-03    rms(broyden)= 0.40308E-03
  rms(prec ) = 0.56809E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4842
  2.4003  1.3388  1.3388  0.8590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25755713
  -Hartree energ DENC   =      -310.42997971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94582963
  PAW double counting   =       598.81814685     -600.46422536
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.01242313
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27551031 eV

  energy without entropy =      -19.28710612  energy(sigma->0) =      -19.27937558


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1178
    SETDIJ:  cpu time    0.0000: real time    0.0035
     EDDAV:  cpu time    0.0469: real time    0.0426
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1639

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6610423E-06  (-0.1264770E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3300363 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.25755713
  -Hartree energ DENC   =      -310.43330293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94603170
  PAW double counting   =       598.78372834     -600.42982855
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.00928094
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27551097 eV

  energy without entropy =      -19.28710678  energy(sigma->0) =      -19.27937624


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0654       2 -43.0142       3 -43.0654       4 -72.3646



 E-fermi :  -4.9225     XC(G=0):  -1.7024     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4385      2.00000
      2     -11.5050      2.00000
      3     -11.4703      2.00000
      4      -5.0908      2.00000
      5      -1.1094     -0.00000
      6       1.3789      0.00000
      7       1.6609      0.00000
      8       1.7151      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
 -2.362  -4.074   0.001   0.000   0.002
 -4.074  -6.941   0.004   0.000   0.006
  0.001   0.004  -0.328   0.000   0.003
  0.000   0.000   0.000  -0.331   0.000
  0.002   0.006   0.003   0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.895  -0.781  -0.306   0.000  -0.532
 -0.781   0.176   0.062   0.000   0.107
 -0.306   0.062   0.033   0.000   0.036
  0.000   0.000   0.000   0.033   0.000
 -0.532   0.107   0.036   0.000   0.076


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


    CHARGE:  cpu time    0.0156: real time    0.0121
    FORLOC:  cpu time    0.0156: real time    0.0096
    FORNL :  cpu time    0.0000: real time    0.0095
    STRESS:  cpu time    0.0625: real time    0.0609
    FORCOR:  cpu time    0.1250: real time    0.1232
    FORHAR:  cpu time    0.0312: real time    0.0388
    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      88.73013    59.52924   -90.00184    -0.00000     0.00000     0.00000
  Hartree   137.82774   111.30096    61.31257    -0.00000     0.00000    -0.00000
  E(xc)     -30.78300   -30.78576   -31.24561    -0.00000     0.00000    -0.00000
  Local    -291.19339  -235.75295   -69.87829    -0.00000    -0.00000     0.00000
  n-local   -23.08896   -23.04922   -25.33992    -0.00000     0.00000    -0.00000
  augment     1.19032     1.19242     2.12382     0.00000    -0.00000    -0.00000
  Kinetic   115.93375   115.94125   151.49212     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.69631    -0.93695    -0.85006     0.00000     0.00000     0.00000
  in kB      -3.32027    -4.46773    -4.05341     0.00000     0.00000     0.00000
  external pressure =       -3.95 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
 -----------------------------------------------------------------------------------------------
   -.601E+02 -.352E+02 -.197E-04   0.666E+02 0.390E+02 0.169E-04   -.653E+01 -.375E+01 0.000E+00   0.471E-03 0.386E-03 0.159E-07
   0.160E-13 0.702E+02 -.187E-04   0.494E-16 -.774E+02 0.158E-04   0.000E+00 0.743E+01 0.000E+00   0.871E-15 -.842E-03 0.159E-07
   0.601E+02 -.352E+02 -.202E-04   -.666E+02 0.390E+02 0.169E-04   0.653E+01 -.375E+01 0.000E+00   -.471E-03 0.386E-03 0.159E-07
   0.100E-12 0.336E+00 0.649E-04   -.701E-14 -.533E+00 -.496E-04   0.000E+00 -.394E-02 0.000E+00   0.793E-14 0.341E-02 0.119E-06
 -----------------------------------------------------------------------------------------------
   0.242E-12 0.743E-01 0.624E-05   0.720E-14 0.000E+00 0.000E+00   0.888E-15 -.772E-01 0.000E+00   0.864E-14 0.334E-02 0.167E-06


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87154      4.00263      4.00000        -0.009088      0.003065      0.000000
      3.00000      2.49220      4.00000         0.000000      0.190813      0.000000
      2.12846      4.00263      4.00000         0.009088      0.003065      0.000000
      3.00000      3.50182      4.00000         0.000000     -0.196943      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000389      0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27551097 eV

  energy  without entropy=      -19.28710678  energy(sigma->0) =      -19.27937624

 d Force = 0.8937127E-03[-0.222E-02, 0.401E-02]  d Energy = 0.8598951E-03 0.338E-04
 d Force = 0.8095465E+00[ 0.801E+00, 0.818E+00]  d Ewald  = 0.8094936E+00 0.529E-04


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


    POTLOK:  cpu time    0.1094: real time    0.1100


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.215232    0.215233

 NEB: Tangent
 ----------------------------------------------
      0.00000      0.00000     -0.50295
      0.00000     -0.00000     -0.49175
     -0.00000      0.00000     -0.50295
      0.00000      0.00000      0.50226

 NEB: forces: par spring, perp REAL, dneb     0.000001    0.274554    0.000000
 NEB: distance to prev, next image, angle between     0.409919    0.409919  148.191681
 NEB: projections on to tangent (spring, REAL)     0.000001   -0.000000

 stress matrix after NEB project (eV)
     -0.69631      0.00000      0.00000
      0.00000     -0.93695      0.00000
      0.00000      0.00000     -0.85006
  FORCES: max atom, RMS     0.196943    0.137277
  FORCE total and by dimension    0.274554    0.196943
  Stress total and by dimension    1.444064    0.936948
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    6.9610199093156078E-003
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.00508386     -0.02987830     -0.00000012
      0.00000000     -0.52992949     -0.00000013
      0.00508386     -0.02987830     -0.00000012
      0.00000000      0.58968610      0.00000012
 OPT: LBFGS, DeltaR:
      0.00180178      0.00080777      0.00000002
      0.00000000     -0.00646878      0.00000001
     -0.00180178      0.00080777      0.00000002
      0.00000000      0.00485324      0.00000000
 OPT: LBFGS, itr, rho:           11   58.692296407894993     
 OPT: LBFGS, bound:           11
 OPT: LBFGS: positions in Cartesian coordinates
      3.87157381      4.00274799      4.00000017
      3.00000000      2.49400410      4.00000015
      2.12842619      4.00274799      4.00000017
      3.00000000      3.49979291      3.99999994
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.0938: real time    0.0935
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0028
     LOOP+:  cpu time    1.5625: real time    1.5589


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


    POTLOK:  cpu time    0.1250: real time    0.1272
    SETDIJ:  cpu time    0.0156: real time    0.0035
     EDDAV:  cpu time    0.0312: real time    0.0420
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0133
    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) :-0.3569826E-03  (-0.2187766E-02)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3303062 magnetization 

 Broyden mixing:
  rms(total) = 0.39552E-02    rms(broyden)= 0.39347E-02
  rms(prec ) = 0.51843E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.38281954
  -Hartree energ DENC   =      -310.50125546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94962119
  PAW double counting   =       598.73133080     -600.37742348
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07054416
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27586729 eV

  energy without entropy =      -19.28746310  energy(sigma->0) =      -19.27973256


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1321
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0385
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0138
    MIXING:  cpu time    0.0000: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1932

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1197760E-04  (-0.2421685E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3302444 magnetization 

 Broyden mixing:
  rms(total) = 0.23644E-02    rms(broyden)= 0.23625E-02
  rms(prec ) = 0.30559E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7276
  1.7276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.38281954
  -Hartree energ DENC   =      -310.53100426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95134892
  PAW double counting   =       599.02193886     -600.66842677
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.04211588
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27585531 eV

  energy without entropy =      -19.28745112  energy(sigma->0) =      -19.27972058


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1310
    SETDIJ:  cpu time    0.0000: real time    0.0031
     EDDAV:  cpu time    0.0312: real time    0.0324
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0133
    MIXING:  cpu time    0.0156: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1848

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9156387E-05  (-0.5049995E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3301770 magnetization 

 Broyden mixing:
  rms(total) = 0.49450E-03    rms(broyden)= 0.49292E-03
  rms(prec ) = 0.60767E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5334
  1.1795  1.8873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.38281954
  -Hartree energ DENC   =      -310.54436224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95213503
  PAW double counting   =       599.25891059     -600.90565913
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.02927423
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27584616 eV

  energy without entropy =      -19.28744197  energy(sigma->0) =      -19.27971143


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




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


    POTLOK:  cpu time    0.1250: real time    0.1368
    SETDIJ:  cpu time    0.0156: real time    0.0024
     EDDAV:  cpu time    0.0312: real time    0.0438
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1831

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7095624E-06  (-0.7230841E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3301770 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.38281954
  -Hartree energ DENC   =      -310.53729475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95174852
  PAW double counting   =       599.25615006     -600.90282641
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.03602811
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27584687 eV

  energy without entropy =      -19.28744268  energy(sigma->0) =      -19.27971214


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0526       2 -43.0555       3 -43.0526       4 -72.3632



 E-fermi :  -4.9230     XC(G=0):  -1.7088     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4435      2.00000
      2     -11.4943      2.00000
      3     -11.4889      2.00000
      4      -5.0914      2.00000
      5      -1.1099     -0.00000
      6       1.3669      0.00000
      7       1.6596      0.00000
      8       1.7221      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
 -2.362  -4.074   0.001   0.000   0.002
 -4.074  -6.941   0.004   0.000   0.006
  0.001   0.004  -0.328   0.000   0.003
  0.000   0.000   0.000  -0.331   0.000
  0.002   0.006   0.003   0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.890  -0.781  -0.306   0.000  -0.530
 -0.781   0.176   0.062   0.000   0.107
 -0.306   0.062   0.033   0.000   0.036
  0.000   0.000   0.000   0.033   0.000
 -0.530   0.107   0.036   0.000   0.075


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


    CHARGE:  cpu time    0.0156: real time    0.0094
    FORLOC:  cpu time    0.0156: real time    0.0071
    FORNL :  cpu time    0.0000: real time    0.0107
    STRESS:  cpu time    0.0469: real time    0.0514
    FORCOR:  cpu time    0.1250: real time    0.1089
    FORHAR:  cpu time    0.0469: real time    0.0476
    MIXING:  cpu time    0.0000: real time    0.0043
    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      88.39778    59.98642   -90.00140     0.00000     0.00000    -0.00000
  Hartree   137.83750   111.35066    61.34743    -0.00000     0.00000    -0.00000
  E(xc)     -30.78999   -30.79103   -31.25158     0.00000     0.00000    -0.00000
  Local    -291.00463  -236.08359   -69.92700     0.00000    -0.00000     0.00000
  n-local   -23.09015   -23.07973   -25.35010    -0.00000     0.00000    -0.00000
  augment     1.19235     1.19060     2.12429    -0.00000    -0.00000    -0.00000
  Kinetic   116.00378   115.93936   151.51694     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76628    -0.80022    -0.85433     0.00000     0.00000     0.00000
  in kB      -3.65391    -3.81577    -4.07378     0.00000     0.00000     0.00000
  external pressure =       -3.85 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
 -----------------------------------------------------------------------------------------------
   -.600E+02 -.353E+02 -.190E-04   0.664E+02 0.390E+02 0.163E-04   -.650E+01 -.375E+01 0.000E+00   -.114E-03 -.512E-04 0.343E-08
   0.174E-13 0.705E+02 -.182E-04   0.858E-16 -.780E+02 0.154E-04   0.000E+00 0.752E+01 0.000E+00   0.307E-14 -.662E-04 0.314E-08
   0.600E+02 -.353E+02 -.196E-04   -.664E+02 0.390E+02 0.163E-04   0.650E+01 -.375E+01 0.000E+00   0.114E-03 -.512E-04 0.343E-08
   0.100E-12 0.493E-01 0.623E-04   0.720E-14 -.562E-01 -.481E-04   0.000E+00 0.511E-01 0.000E+00   0.268E-13 0.990E-03 0.374E-07
 -----------------------------------------------------------------------------------------------
   0.576E-13 -.674E-01 0.555E-05   -.701E-14 -.555E-16 0.000E+00   -.888E-15 0.666E-01 0.000E+00   0.296E-13 0.822E-03 0.474E-07


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87157      4.00275      4.00000        -0.047798     -0.030228      0.000000
      3.00000      2.49400      4.00000        -0.000000      0.015278      0.000000
      2.12843      4.00275      4.00000         0.047798     -0.030228      0.000000
      3.00000      3.49979      4.00000        -0.000000      0.045179      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000046      0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27584687 eV

  energy  without entropy=      -19.28744268  energy(sigma->0) =      -19.27971214

 d Force = 0.3342651E-03[-0.748E-04, 0.743E-03]  d Energy = 0.3358971E-03-0.163E-05
 d Force =-0.1252647E+00[-0.126E+00,-0.124E+00]  d Ewald  =-0.1252624E+00-0.226E-05


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


    POTLOK:  cpu time    0.1250: real time    0.1216


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.215404    0.215404

 NEB: Tangent
 ----------------------------------------------
      0.00000      0.00000     -0.50967
      0.00000     -0.00000     -0.50032
     -0.00000      0.00000     -0.50967
      0.00000      0.00000      0.47974

 NEB: forces: par spring, perp REAL, dneb     0.000001    0.093120    0.000000
 NEB: distance to prev, next image, angle between     0.401011    0.401011  150.914741
 NEB: projections on to tangent (spring, REAL)     0.000001   -0.000000

 stress matrix after NEB project (eV)
     -0.76628      0.00000      0.00000
      0.00000     -0.80022      0.00000
      0.00000      0.00000     -0.85433
  FORCES: max atom, RMS     0.056555    0.046560
  FORCE total and by dimension    0.093120    0.047798
  Stress total and by dimension    1.399078    0.854331
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    4.6845246811785542E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.03871004      0.03329376     -0.00000015
      0.00000000      0.17553481     -0.00000015
     -0.03871004      0.03329376     -0.00000015
      0.00000000     -0.24212232      0.00000015
 OPT: LBFGS, DeltaR:
      0.00003832      0.00011468     -0.00000001
      0.00000000      0.00180049     -0.00000001
     -0.00003832      0.00011468     -0.00000001
      0.00000000     -0.00202984      0.00000000
 OPT: LBFGS, itr, rho:           12   179.02429622953895     
 OPT: LBFGS, bound:           12
 OPT: LBFGS: positions in Cartesian coordinates
      3.87060867      4.00214476      4.00000016
      3.00000000      2.49511894      4.00000015
      2.12939133      4.00214476      4.00000016
      3.00000000      3.49988453      3.99999994
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    1.2031: real time    1.2154
    FEWALD:  cpu time    0.0000: real time    0.0009
    ORTHCH:  cpu time    0.0156: real time    0.0032
     LOOP+:  cpu time    2.3438: real time    2.3394


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


    POTLOK:  cpu time    0.1250: real time    0.1345
    SETDIJ:  cpu time    0.0156: real time    0.0039
     EDDAV:  cpu time    0.0469: real time    0.0448
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0115
    MIXING:  cpu time    0.0000: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1992

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8029767E-04  (-0.1853818E-03)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3308688 magnetization 

 Broyden mixing:
  rms(total) = 0.28868E-02    rms(broyden)= 0.28855E-02
  rms(prec ) = 0.39947E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.64538780
  -Hartree energ DENC   =      -310.67598351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95913885
  PAW double counting   =       599.32261631     -600.96932764
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.16734254
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27592645 eV

  energy without entropy =      -19.28752226  energy(sigma->0) =      -19.27979172


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1336
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0625: real time    0.0465
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0000: real time    0.0132
    MIXING:  cpu time    0.0156: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2023

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1798525E-04  (-0.7346507E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3306872 magnetization 

 Broyden mixing:
  rms(total) = 0.11443E-02    rms(broyden)= 0.11426E-02
  rms(prec ) = 0.13445E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3722
  1.3722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.64538780
  -Hartree energ DENC   =      -310.73500660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96252844
  PAW double counting   =       599.93041653     -601.57799754
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11082139
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27590847 eV

  energy without entropy =      -19.28750428  energy(sigma->0) =      -19.27977374


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1280
    SETDIJ:  cpu time    0.0000: real time    0.0027
     EDDAV:  cpu time    0.0469: real time    0.0530
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1839

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3819498E-06  (-0.8336437E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3306872 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.64538780
  -Hartree energ DENC   =      -310.74968250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96338662
  PAW double counting   =       600.32751151     -601.97543313
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.09666267
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27590809 eV

  energy without entropy =      -19.28750390  energy(sigma->0) =      -19.27977336


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0652       2 -43.0660       3 -43.0652       4 -72.3614



 E-fermi :  -4.9243     XC(G=0):  -1.7146     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4546      2.00000
      2     -11.5022      2.00000
      3     -11.4989      2.00000
      4      -5.0927      2.00000
      5      -1.1087     -0.00000
      6       1.3571      0.00000
      7       1.6591      0.00000
      8       1.7242      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
 -2.362  -4.074   0.001   0.000   0.002
 -4.074  -6.941   0.004   0.000   0.006
  0.001   0.004  -0.328   0.000   0.003
  0.000   0.000   0.000  -0.331   0.000
  0.002   0.006   0.003   0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.896  -0.781  -0.307   0.000  -0.532
 -0.781   0.176   0.062   0.000   0.107
 -0.307   0.062   0.034   0.000   0.037
  0.000   0.000   0.000   0.033   0.000
 -0.532   0.107   0.037   0.000   0.076


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


    CHARGE:  cpu time    0.0156: real time    0.0101
    FORLOC:  cpu time    0.0000: real time    0.0094
    FORNL :  cpu time    0.0156: real time    0.0091
    STRESS:  cpu time    0.0469: real time    0.0575
    FORCOR:  cpu time    0.1250: real time    0.1228
    FORHAR:  cpu time    0.0469: real time    0.0388
    MIXING:  cpu time    0.0000: real time    0.0041
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      88.55047    60.09558   -90.00069    -0.00000     0.00000     0.00000
  Hartree   137.90564   111.41067    61.42097    -0.00000     0.00000    -0.00000
  E(xc)     -30.80236   -30.80353   -31.26366     0.00000    -0.00000    -0.00000
  Local    -291.17330  -236.21329   -70.02784     0.00000    -0.00000     0.00000
  n-local   -23.12447   -23.11324   -25.37203    -0.00000     0.00000    -0.00000
  augment     1.19236     1.19091     2.12555     0.00000    -0.00000     0.00000
  Kinetic   116.07293   116.01627   151.57393     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.69164    -0.72954    -0.85670     0.00000     0.00000     0.00000
  in kB      -3.29801    -3.47874    -4.08506     0.00000     0.00000     0.00000
  external pressure =       -3.62 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
 -----------------------------------------------------------------------------------------------
   -.601E+02 -.353E+02 -.187E-04   0.666E+02 0.391E+02 0.162E-04   -.652E+01 -.376E+01 0.000E+00   -.740E-03 -.499E-03 -.539E-08
   0.178E-13 0.706E+02 -.179E-04   0.459E-15 -.781E+02 0.153E-04   0.000E+00 0.754E+01 0.000E+00   -.147E-14 0.916E-03 -.512E-08
   0.601E+02 -.353E+02 -.193E-04   -.666E+02 0.391E+02 0.162E-04   0.652E+01 -.376E+01 0.000E+00   0.740E-03 -.499E-03 -.539E-08
   0.100E-12 0.540E-01 0.620E-04   0.214E-13 -.637E-01 -.476E-04   0.000E+00 0.484E-01 0.000E+00   -.439E-14 -.153E-02 -.381E-07
 -----------------------------------------------------------------------------------------------
   0.164E-12 -.599E-01 0.610E-05   -.701E-14 -.555E-16 0.000E+00   0.000E+00 0.620E-01 0.000E+00   -.703E-14 -.161E-02 -.540E-07


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87061      4.00214      4.00000         0.000084     -0.001835      0.000000
      3.00000      2.49512      4.00000         0.000000     -0.033379      0.000000
      2.12939      4.00214      4.00000        -0.000084     -0.001835      0.000000
      3.00000      3.49988      4.00000         0.000000      0.037049      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000496      0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27590809 eV

  energy  without entropy=      -19.28750390  energy(sigma->0) =      -19.27977336

 d Force = 0.5907014E-04[-0.318E-04, 0.150E-03]  d Energy = 0.6122091E-04-0.215E-05
 d Force =-0.2625684E+00[-0.263E+00,-0.262E+00]  d Ewald  =-0.2625683E+00-0.170E-06


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


    POTLOK:  cpu time    0.1250: real time    0.1274


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.215232    0.215232

 NEB: Tangent
 ----------------------------------------------
      0.00000      0.00000     -0.50683
      0.00000      0.00000     -0.49822
     -0.00000      0.00000     -0.50683
      0.00000     -0.00000      0.48787

 NEB: forces: par spring, perp REAL, dneb     0.000001    0.049935    0.000000
 NEB: distance to prev, next image, angle between     0.397096    0.397097  151.842696
 NEB: projections on to tangent (spring, REAL)     0.000001   -0.000000

 stress matrix after NEB project (eV)
     -0.69164      0.00000      0.00000
      0.00000     -0.72954      0.00000
      0.00000      0.00000     -0.85670
  FORCES: max atom, RMS     0.037049    0.024968
  FORCE total and by dimension    0.049935    0.037049
  Stress total and by dimension    1.320806    0.856696
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    3.5217739115076523E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.04788200     -0.02839316      0.00000001
     -0.00000000      0.04865640      0.00000001
      0.04788200     -0.02839316      0.00000001
     -0.00000000      0.00812991     -0.00000001
 OPT: LBFGS, DeltaR:
     -0.00096515     -0.00060323     -0.00000000
      0.00000000      0.00111484     -0.00000000
      0.00096515     -0.00060323     -0.00000000
      0.00000000      0.00009162      0.00000000
 OPT: LBFGS, itr, rho:           13   1233.6019168714633     
 OPT: LBFGS, bound:           13
 OPT: LBFGS: positions in Cartesian coordinates
      3.86984169      4.00161082      4.00000015
      3.00000000      2.49588857      4.00000014
      2.13015831      4.00161082      4.00000015
      3.00000000      3.50018279      3.99999994
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.1875: real time    0.1951
    FEWALD:  cpu time    0.0000: real time    0.0008
    ORTHCH:  cpu time    0.0000: real time    0.0029
     LOOP+:  cpu time    1.1562: real time    1.1708


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


    POTLOK:  cpu time    0.1250: real time    0.1303
    SETDIJ:  cpu time    0.0156: real time    0.0037
     EDDAV:  cpu time    0.0312: real time    0.0472
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0166
    MIXING:  cpu time    0.0156: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2027

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5859697E-04  (-0.1562242E-03)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3311688 magnetization 

 Broyden mixing:
  rms(total) = 0.24727E-02    rms(broyden)= 0.24712E-02
  rms(prec ) = 0.34155E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.84967584
  -Hartree energ DENC   =      -310.84955791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96873905
  PAW double counting   =       600.62750013     -602.27547034
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.20632091
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27584987 eV

  energy without entropy =      -19.28744568  energy(sigma->0) =      -19.27971514


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1343
    SETDIJ:  cpu time    0.0156: real time    0.0041
     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    0.0138
    MIXING:  cpu time    0.0000: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2032

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1310903E-04  (-0.5493846E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3310147 magnetization 

 Broyden mixing:
  rms(total) = 0.10114E-02    rms(broyden)= 0.10103E-02
  rms(prec ) = 0.12119E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3828
  1.3828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.84967584
  -Hartree energ DENC   =      -310.89914221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97158404
  PAW double counting   =       601.12977796     -602.77848238
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15883428
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27583676 eV

  energy without entropy =      -19.28743257  energy(sigma->0) =      -19.27970203


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1380
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0491
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1910

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3521259E-06  (-0.7483544E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3310147 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.84967584
  -Hartree energ DENC   =      -310.91291554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97237303
  PAW double counting   =       601.47224529     -603.12124737
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14555194
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27583641 eV

  energy without entropy =      -19.28743222  energy(sigma->0) =      -19.27970168


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0764       2 -43.0699       3 -43.0764       4 -72.3608



 E-fermi :  -4.9260     XC(G=0):  -1.7156     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4634      2.00000
      2     -11.5089      2.00000
      3     -11.5060      2.00000
      4      -5.0944      2.00000
      5      -1.1064     -0.00000
      6       1.3550      0.00000
      7       1.6595      0.00000
      8       1.7262      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
 -2.362  -4.074   0.001   0.000   0.002
 -4.074  -6.942   0.004   0.000   0.006
  0.001   0.004  -0.328   0.000   0.003
  0.000   0.000   0.000  -0.331   0.000
  0.002   0.006   0.003   0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.901  -0.782  -0.308   0.000  -0.534
 -0.782   0.176   0.062   0.000   0.107
 -0.308   0.062   0.034   0.000   0.037
  0.000   0.000   0.000   0.034   0.000
 -0.534   0.107   0.037   0.000   0.076


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


    CHARGE:  cpu time    0.0156: real time    0.0124
    FORLOC:  cpu time    0.0156: real time    0.0093
    FORNL :  cpu time    0.0000: real time    0.0056
    STRESS:  cpu time    0.0625: real time    0.0570
    FORCOR:  cpu time    0.1406: real time    0.1370
    FORHAR:  cpu time    0.0312: real time    0.0443
    MIXING:  cpu time    0.0156: real time    0.0051
    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      88.71669    60.13310   -90.00014    -0.00000     0.00000    -0.00000
  Hartree   137.96430   111.45516    61.48100    -0.00000     0.00000    -0.00000
  E(xc)     -30.81189   -30.81342   -31.27310     0.00000    -0.00000     0.00000
  Local    -291.33874  -236.28000   -70.10933    -0.00000    -0.00000    -0.00000
  n-local   -23.15296   -23.13820   -25.38961    -0.00000     0.00000    -0.00000
  augment     1.19226     1.19147     2.12655     0.00000    -0.00000     0.00000
  Kinetic   116.12346   116.08425   151.61940    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.61978    -0.68057    -0.85815     0.00000     0.00000     0.00000
  in kB      -2.95536    -3.24521    -4.09197     0.00000     0.00000     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
 -----------------------------------------------------------------------------------------------
   -.602E+02 -.354E+02 -.171E-04   0.668E+02 0.392E+02 0.148E-04   -.655E+01 -.377E+01 0.000E+00   -.671E-03 -.578E-03 -.128E-07
   0.176E-13 0.706E+02 -.163E-04   -.133E-16 -.782E+02 0.140E-04   0.000E+00 0.755E+01 0.000E+00   0.229E-14 0.107E-02 -.112E-07
   0.602E+02 -.354E+02 -.176E-04   -.668E+02 0.392E+02 0.148E-04   0.655E+01 -.377E+01 0.000E+00   0.671E-03 -.578E-03 -.128E-07
   0.998E-13 0.792E-01 0.577E-04   -.212E-13 -.109E+00 -.436E-04   0.000E+00 0.388E-01 0.000E+00   0.181E-13 -.368E-02 -.898E-08
 -----------------------------------------------------------------------------------------------
   0.171E-12 -.394E-01 0.674E-05   0.720E-14 -.555E-16 0.000E+00   0.000E+00 0.430E-01 0.000E+00   0.208E-13 -.376E-02 -.458E-07


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.86984      4.00161      4.00000         0.042917      0.025344      0.000000
      3.00000      2.49589      4.00000        -0.000000     -0.055870      0.000000
      2.13016      4.00161      4.00000        -0.042917      0.025344      0.000000
      3.00000      3.50018      4.00000        -0.000000      0.005183      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000175      0.000007


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27583641 eV

  energy  without entropy=      -19.28743222  energy(sigma->0) =      -19.27970168

 d Force =-0.7357914E-04[-0.134E-03,-0.128E-04]  d Energy =-0.7167617E-04-0.190E-05
 d Force =-0.2042881E+00[-0.204E+00,-0.204E+00]  d Ewald  =-0.2042880E+00-0.875E-07


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


    POTLOK:  cpu time    0.1406: real time    0.1442


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.215638    0.215638

 NEB: Tangent
 ----------------------------------------------
     -0.00000     -0.00000     -0.49652
      0.00000     -0.00000     -0.48986
      0.00000     -0.00000     -0.49652
      0.00000      0.00000      0.51669

 NEB: forces: par spring, perp REAL, dneb     0.000001    0.090093    0.000000
 NEB: distance to prev, next image, angle between     0.396161    0.396161  151.586387
 NEB: projections on to tangent (spring, REAL)     0.000001    0.000000

 stress matrix after NEB project (eV)
     -0.61978      0.00000      0.00000
      0.00000     -0.68057      0.00000
      0.00000      0.00000     -0.85815
  FORCES: max atom, RMS     0.055870    0.045046
  FORCE total and by dimension    0.090093    0.055870
  Stress total and by dimension    1.258459    0.858147
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.14561048341208158     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.04283323     -0.02717891     -0.00000002
      0.00000000      0.02249139     -0.00000002
      0.04283323     -0.02717891     -0.00000002
      0.00000000      0.03186643      0.00000002
 OPT: LBFGS, DeltaR:
     -0.00076698     -0.00053394     -0.00000001
      0.00000000      0.00076963     -0.00000001
      0.00076698     -0.00053394     -0.00000001
      0.00000000      0.00029826      0.00000000
 OPT: LBFGS, itr, rho:           14   846.94899956409574     
 OPT: LBFGS, bound:           14
 OPT: LBFGS: positions in Cartesian coordinates
      3.86979102      4.00158532      4.00000013
      3.00000000      2.49579075      4.00000012
      2.13020898      4.00158532      4.00000013
      3.00000000      3.50033160      3.99999994
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    1.0000: real time    1.0167
    FEWALD:  cpu time    0.0000: real time    0.0012
    ORTHCH:  cpu time    0.0000: real time    0.0022
     LOOP+:  cpu time    2.0156: real time    2.0380


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


    POTLOK:  cpu time    0.1250: real time    0.1552
    SETDIJ:  cpu time    0.0000: real time    0.0045
     EDDAV:  cpu time    0.0625: real time    0.0491
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0161
    MIXING:  cpu time    0.0000: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2297

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1804859E-05  (-0.1201940E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3309859 magnetization 

 Broyden mixing:
  rms(total) = 0.37577E-03    rms(broyden)= 0.37470E-03
  rms(prec ) = 0.49402E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.85080880
  -Hartree energ DENC   =      -310.90596602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97201912
  PAW double counting   =       601.67370116     -603.32271470
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.15326760
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27583496 eV

  energy without entropy =      -19.28743077  energy(sigma->0) =      -19.27970023


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1509
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0469: real time    0.0670
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.2218

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1827766E-07  (-0.2390712E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3309859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.85080880
  -Hartree energ DENC   =      -310.91018859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97225085
  PAW double counting   =       601.70698414     -603.35605803
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14921642
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27583498 eV

  energy without entropy =      -19.28743079  energy(sigma->0) =      -19.27970025


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0779       2 -43.0662       3 -43.0779       4 -72.3620



 E-fermi :  -4.9267     XC(G=0):  -1.7142     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4640      2.00000
      2     -11.5108      2.00000
      3     -11.5047      2.00000
      4      -5.0951      2.00000
      5      -1.1059     -0.00000
      6       1.3571      0.00000
      7       1.6601      0.00000
      8       1.7259      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
 -2.362  -4.074   0.001   0.000   0.002
 -4.074  -6.942   0.004   0.000   0.006
  0.001   0.004  -0.328   0.000   0.003
  0.000   0.000   0.000  -0.331   0.000
  0.002   0.006   0.003   0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.901  -0.782  -0.308   0.000  -0.534
 -0.782   0.176   0.062   0.000   0.107
 -0.308   0.062   0.034   0.000   0.037
  0.000   0.000   0.000   0.034   0.000
 -0.534   0.107   0.037   0.000   0.076


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


    CHARGE:  cpu time    0.0312: real time    0.0188
    FORLOC:  cpu time    0.0000: real time    0.0122
    FORNL :  cpu time    0.0156: real time    0.0100
    STRESS:  cpu time    0.0781: real time    0.0711
    FORCOR:  cpu time    0.1562: real time    0.1625
    FORHAR:  cpu time    0.0469: real time    0.0414
    MIXING:  cpu time    0.0000: 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      88.74570    60.10523   -90.00014     0.00000     0.00000     0.00000
  Hartree   137.96880   111.45704    61.48471    -0.00000     0.00000    -0.00000
  E(xc)     -30.81180   -30.81341   -31.27305     0.00000    -0.00000    -0.00000
  Local    -291.35916  -236.26395   -70.11233    -0.00000    -0.00000     0.00000
  n-local   -23.15483   -23.13785   -25.39042    -0.00000     0.00000    -0.00000
  augment     1.19224     1.19177     2.12668    -0.00000    -0.00000    -0.00000
  Kinetic   116.12453   116.09062   151.62290    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.60743    -0.68346    -0.85456     0.00000     0.00000     0.00000
  in kB      -2.89646    -3.25902    -4.07488     0.00000     0.00000     0.00000
  external pressure =       -3.41 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
 -----------------------------------------------------------------------------------------------
   -.602E+02 -.354E+02 -.152E-04   0.668E+02 0.392E+02 0.134E-04   -.655E+01 -.377E+01 0.000E+00   0.443E-03 -.338E-03 -.304E-07
   0.181E-13 0.706E+02 -.146E-04   0.766E-16 -.782E+02 0.126E-04   0.000E+00 0.755E+01 0.000E+00   -.309E-15 0.239E-03 -.270E-07
   0.602E+02 -.354E+02 -.157E-04   -.668E+02 0.392E+02 0.134E-04   0.655E+01 -.377E+01 0.000E+00   -.443E-03 -.338E-03 -.304E-07
   0.100E-12 0.108E+00 0.533E-04   -.701E-14 -.148E+00 -.394E-04   0.000E+00 0.366E-01 0.000E+00   -.534E-14 -.935E-02 -.445E-07
 -----------------------------------------------------------------------------------------------
   0.292E-12 -.226E-01 0.780E-05   0.720E-14 -.555E-16 0.000E+00   0.888E-15 0.337E-01 0.000E+00   -.813E-14 -.978E-02 -.132E-06


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.86979      4.00159      4.00000         0.047032      0.028255      0.000000
      3.00000      2.49579      4.00000        -0.000000     -0.044150      0.000000
      2.13021      4.00159      4.00000        -0.047032      0.028255      0.000000
      3.00000      3.50033      4.00000        -0.000000     -0.012359      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.001286      0.000008


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27583498 eV

  energy  without entropy=      -19.28743079  energy(sigma->0) =      -19.27970025

 d Force =-0.1566415E-05[-0.373E-05, 0.595E-06]  d Energy =-0.1434456E-05-0.132E-06
 d Force =-0.1132958E-02[-0.114E-02,-0.113E-02]  d Ewald  =-0.1132959E-02 0.578E-09


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


    POTLOK:  cpu time    0.1719: real time    0.1668


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.215616    0.215617

 NEB: Tangent
 ----------------------------------------------
      0.00000      0.00000     -0.48798
      0.00000      0.00001     -0.48326
     -0.00000      0.00000     -0.48798
      0.00000     -0.00001      0.53871

 NEB: forces: par spring, perp REAL, dneb     0.000002    0.090125    0.000000
 NEB: distance to prev, next image, angle between     0.400129    0.400129  150.419311
 NEB: projections on to tangent (spring, REAL)     0.000002    0.000000

 stress matrix after NEB project (eV)
     -0.60743      0.00000      0.00000
      0.00000     -0.68346      0.00000
      0.00000      0.00000     -0.85456
  FORCES: max atom, RMS     0.054866    0.045063
  FORCE total and by dimension    0.090125    0.047032
  Stress total and by dimension    1.251547    0.854562
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.18631479363911860     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.00411479     -0.00291078     -0.00000030
     -0.00000000     -0.01172052     -0.00000029
      0.00411479     -0.00291078     -0.00000030
     -0.00000000      0.01754209      0.00000033
 OPT: LBFGS, DeltaR:
     -0.00005066     -0.00002550     -0.00000002
      0.00000000     -0.00009781     -0.00000001
      0.00005066     -0.00002550     -0.00000002
      0.00000000      0.00014882      0.00000000
 OPT: LBFGS, itr, rho:           15   1404.8552509375816     
 OPT: LBFGS, bound:           15
 OPT: LBFGS: positions in Cartesian coordinates
      3.87096653      4.00225458      4.00000019
      3.00000000      2.49430769      4.00000018
      2.12903347      4.00225458      4.00000019
      3.00000000      3.50047614      3.99999987
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    1.1562: real time    1.2282
    FEWALD:  cpu time    0.0000: real time    0.0006
    ORTHCH:  cpu time    0.0000: real time    0.0040
     LOOP+:  cpu time    2.0469: real time    2.1789


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


    POTLOK:  cpu time    0.1406: real time    0.1490
    SETDIJ:  cpu time    0.0156: real time    0.0039
     EDDAV:  cpu time    0.0312: real time    0.0423
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0107
    MIXING:  cpu time    0.0000: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2113

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1026231E-03  (-0.2883469E-03)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3301520 magnetization 

 Broyden mixing:
  rms(total) = 0.35374E-02    rms(broyden)= 0.35356E-02
  rms(prec ) = 0.49515E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.52589166
  -Hartree energ DENC   =      -310.73899853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96313208
  PAW double counting   =       601.74820289     -603.39729712
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.98645283
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27593758 eV

  energy without entropy =      -19.28753339  energy(sigma->0) =      -19.27980285


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1354
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0464
       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    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2072

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2894799E-04  (-0.1184514E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3303848 magnetization 

 Broyden mixing:
  rms(total) = 0.13515E-02    rms(broyden)= 0.13494E-02
  rms(prec ) = 0.15987E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3329
  1.3329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.52589166
  -Hartree energ DENC   =      -310.66475171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95887960
  PAW double counting   =       601.04918789     -602.69721416
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.05748619
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27590863 eV

  energy without entropy =      -19.28750444  energy(sigma->0) =      -19.27977390


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1531
    SETDIJ:  cpu time    0.0156: real time    0.0044
     EDDAV:  cpu time    0.0625: real time    0.0696
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0188
    MIXING:  cpu time    0.0156: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.2656: real time    0.2507

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9150310E-06  (-0.1192234E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3304627 magnetization 

 Broyden mixing:
  rms(total) = 0.83591E-03    rms(broyden)= 0.83546E-03
  rms(prec ) = 0.92668E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5667
  1.3945  1.7388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.52589166
  -Hartree energ DENC   =      -310.64744990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95785884
  PAW double counting   =       600.60078080     -602.24841522
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07415817
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27590772 eV

  energy without entropy =      -19.28750353  energy(sigma->0) =      -19.27977299


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1434
    SETDIJ:  cpu time    0.0000: real time    0.0038
     EDDAV:  cpu time    0.0625: real time    0.0552
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2026

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1823105E-07  (-0.4122601E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3304627 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.52589166
  -Hartree energ DENC   =      -310.65649596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95829003
  PAW double counting   =       600.23108241     -601.87865504
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.06560512
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27590774 eV

  energy without entropy =      -19.28750355  energy(sigma->0) =      -19.27977301


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0642       2 -43.0500       3 -43.0642       4 -72.3612



 E-fermi :  -4.9236     XC(G=0):  -1.7094     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4490      2.00000
      2     -11.5001      2.00000
      3     -11.4917      2.00000
      4      -5.0919      2.00000
      5      -1.1086     -0.00000
      6       1.3662      0.00000
      7       1.6602      0.00000
      8       1.7212      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
 -2.362  -4.074   0.001   0.000   0.002
 -4.074  -6.941   0.004   0.000   0.006
  0.001   0.004  -0.328   0.000   0.003
  0.000   0.000   0.000  -0.331   0.000
  0.002   0.006   0.003   0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.895  -0.781  -0.307   0.000  -0.532
 -0.781   0.176   0.062   0.000   0.107
 -0.307   0.062   0.034   0.000   0.036
  0.000   0.000   0.000   0.033   0.000
 -0.532   0.107   0.036   0.000   0.076


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


    CHARGE:  cpu time    0.0000: real time    0.0121
    FORLOC:  cpu time    0.0156: real time    0.0099
    FORNL :  cpu time    0.0156: real time    0.0076
    STRESS:  cpu time    0.0625: real time    0.0597
    FORCOR:  cpu time    0.1250: real time    0.1287
    FORHAR:  cpu time    0.0312: real time    0.0368
    MIXING:  cpu time    0.0156: real time    0.0040
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      88.61037    59.91653   -90.00102    -0.00000     0.00000     0.00000
  Hartree   137.88149   111.37087    61.38562    -0.00000     0.00000    -0.00000
  E(xc)     -30.79673   -30.79851   -31.25853     0.00000    -0.00000    -0.00000
  Local    -291.18530  -236.06005   -69.98240     0.00000    -0.00000     0.00000
  n-local   -23.11234   -23.09310   -25.36133    -0.00000     0.00000    -0.00000
  augment     1.19169     1.19135     2.12477     0.00000    -0.00000     0.00000
  Kinetic   116.02419   115.99330   151.54391    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.69955    -0.79252    -0.86189     0.00000     0.00000     0.00000
  in kB      -3.33573    -3.77906    -4.10984     0.00000     0.00000     0.00000
  external pressure =       -3.74 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
 -----------------------------------------------------------------------------------------------
   -.601E+02 -.353E+02 -.214E-04   0.666E+02 0.391E+02 0.221E-04   -.652E+01 -.376E+01 0.000E+00   -.146E-02 -.833E-03 -.253E-06
   0.181E-13 0.705E+02 -.209E-04   -.467E-15 -.779E+02 0.213E-04   0.000E+00 0.751E+01 0.000E+00   0.181E-14 0.173E-02 -.252E-06
   0.601E+02 -.353E+02 -.219E-04   -.666E+02 0.391E+02 0.221E-04   0.652E+01 -.376E+01 0.000E+00   0.146E-02 -.833E-03 -.253E-06
   0.102E-12 0.121E+00 0.122E-03   0.951E-16 -.182E+00 -.655E-04   0.000E+00 0.304E-01 0.000E+00   0.220E-13 -.958E-04 -.253E-05
 -----------------------------------------------------------------------------------------------
   0.230E-12 -.210E-01 0.577E-04   0.951E-16 -.555E-16 0.000E+00   0.888E-15 0.214E-01 0.000E+00   0.241E-13 -.341E-04 -.329E-05


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87097      4.00225      4.00000        -0.004403     -0.000473      0.000000
      3.00000      2.49431      4.00000         0.000000      0.031219      0.000000
      2.12903      4.00225      4.00000         0.004403     -0.000473      0.000000
      3.00000      3.50048      4.00000         0.000000     -0.030273      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000332      0.000054


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27590774 eV

  energy  without entropy=      -19.28750355  energy(sigma->0) =      -19.27977301

 d Force = 0.7521047E-04[-0.617E-04, 0.212E-03]  d Energy = 0.7276007E-04 0.245E-05
 d Force = 0.3249175E+00[ 0.324E+00, 0.325E+00]  d Ewald  = 0.3249171E+00 0.330E-06


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


    POTLOK:  cpu time    0.1250: real time    0.1393


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.214853    0.214856

 NEB: Tangent
 ----------------------------------------------
     -0.00007     -0.00006     -0.48393
      0.00000     -0.00018     -0.48156
      0.00007     -0.00006     -0.48393
      0.00000      0.00029      0.54747

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.043936    0.000000
 NEB: distance to prev, next image, angle between     0.407419    0.407419  148.193663
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000014

 stress matrix after NEB project (eV)
     -0.69955      0.00000      0.00000
      0.00000     -0.79252      0.00000
      0.00000      0.00000     -0.86189
  FORCES: max atom, RMS     0.031219    0.021968
  FORCE total and by dimension    0.043936    0.031219
  Stress total and by dimension    1.363938    0.861893
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    4.6170465210135909E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.05143526      0.02872728      0.00001341
     -0.00000000     -0.07536853      0.00001334
     -0.05143526      0.02872728      0.00001341
     -0.00000000      0.01791396     -0.00001516
 OPT: LBFGS, DeltaR:
      0.00117551      0.00066926      0.00000005
      0.00000000     -0.00148306      0.00000005
     -0.00117551      0.00066926      0.00000005
      0.00000000      0.00014454     -0.00000007
 OPT: LBFGS, itr, rho:           16   486.06273695949903     
 OPT: LBFGS, bound:           16
 OPT: LBFGS: positions in Cartesian coordinates
      3.87127344      4.00247748      3.99999976
      3.00000000      2.49401636      3.99999975
      2.12872656      4.00247748      3.99999976
      3.00000000      3.50032167      4.00000036
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.9062: real time    0.9228
    FEWALD:  cpu time    0.0000: real time    0.0003
    ORTHCH:  cpu time    0.0156: real time    0.0026
     LOOP+:  cpu time    2.1875: real time    2.2042


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1458
    SETDIJ:  cpu time    0.0000: real time    0.0040
     EDDAV:  cpu time    0.0469: real time    0.0457
       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    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2148

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1721302E-04  (-0.2659776E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3302417 magnetization 

 Broyden mixing:
  rms(total) = 0.89623E-03    rms(broyden)= 0.89541E-03
  rms(prec ) = 0.12326E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.44489018
  -Hartree energ DENC   =      -310.60723561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95564950
  PAW double counting   =       600.12272808     -601.77018266
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.03132427
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27589050 eV

  energy without entropy =      -19.28748632  energy(sigma->0) =      -19.27975577


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1094: real time    0.1339
    SETDIJ:  cpu time    0.0000: real time    0.0028
     EDDAV:  cpu time    0.0469: real time    0.0412
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0138
    MIXING:  cpu time    0.0000: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1954

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1686447E-05  (-0.7737702E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3302965 magnetization 

 Broyden mixing:
  rms(total) = 0.38973E-03    rms(broyden)= 0.38923E-03
  rms(prec ) = 0.47500E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3900
  1.3900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.44489018
  -Hartree energ DENC   =      -310.58984600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95465161
  PAW double counting   =       599.94220145     -601.58939480
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.04797554
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27588882 eV

  energy without entropy =      -19.28748463  energy(sigma->0) =      -19.27975409


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1446
    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
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1936

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9899583E-07  (-0.1212038E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3302965 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.44489018
  -Hartree energ DENC   =      -310.58457717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95435213
  PAW double counting   =       599.81710062     -601.46418510
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.05305365
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27588872 eV

  energy without entropy =      -19.28748453  energy(sigma->0) =      -19.27975399


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0595       2 -43.0492       3 -43.0595       4 -72.3637



 E-fermi :  -4.9239     XC(G=0):  -1.7080     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4465      2.00000
      2     -11.4965      2.00000
      3     -11.4913      2.00000
      4      -5.0923      2.00000
      5      -1.1090     -0.00000
      6       1.3685      0.00000
      7       1.6601      0.00000
      8       1.7211      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
 -2.362  -4.074   0.001  -0.000   0.002
 -4.074  -6.941   0.004  -0.000   0.006
  0.001   0.004  -0.328  -0.000   0.003
 -0.000  -0.000  -0.000  -0.331  -0.000
  0.002   0.006   0.003  -0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.893  -0.781  -0.306   0.000  -0.531
 -0.781   0.176   0.062   0.000   0.107
 -0.306   0.062   0.033   0.000   0.036
  0.000   0.000   0.000   0.033   0.000
 -0.531   0.107   0.036   0.000   0.076


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


    CHARGE:  cpu time    0.0312: real time    0.0155
    FORLOC:  cpu time    0.0000: real time    0.0115
    FORNL :  cpu time    0.0156: real time    0.0097
    STRESS:  cpu time    0.0625: real time    0.0643
    FORCOR:  cpu time    0.1406: real time    0.1367
    FORHAR:  cpu time    0.0469: real time    0.0507
    MIXING:  cpu time    0.0156: real time    0.0034
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      88.53688    59.90923   -90.00124    -0.00000     0.00000     0.00000
  Hartree   137.86308   111.35938    61.36726    -0.00000     0.00000    -0.00000
  E(xc)     -30.79257   -30.79417   -31.25437    -0.00000     0.00000    -0.00000
  Local    -291.11761  -236.04298   -69.95300    -0.00000    -0.00000    -0.00000
  n-local   -23.10208   -23.08467   -25.35580    -0.00000     0.00000    -0.00000
  augment     1.19196     1.19128     2.12468     0.00000    -0.00000    -0.00000
  Kinetic   116.01116   115.97116   151.53261    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.72209    -0.80369    -0.85278     0.00000     0.00000     0.00000
  in kB      -3.44320    -3.83228    -4.06638     0.00000     0.00000     0.00000
  external pressure =       -3.78 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
 -----------------------------------------------------------------------------------------------
   -.601E+02 -.353E+02 0.289E-04   0.665E+02 0.390E+02 -.425E-04   -.651E+01 -.375E+01 0.000E+00   0.272E-03 0.241E-03 0.326E-05
   0.179E-13 0.704E+02 0.292E-04   0.576E-16 -.779E+02 -.429E-04   0.000E+00 0.750E+01 0.000E+00   0.280E-14 -.462E-03 0.326E-05
   0.601E+02 -.353E+02 0.283E-04   -.665E+02 0.390E+02 -.425E-04   0.651E+01 -.375E+01 0.000E+00   -.272E-03 0.241E-03 0.326E-05
   0.103E-12 0.107E+00 -.347E-03   0.214E-13 -.158E+00 0.128E-03   0.000E+00 0.354E-01 0.000E+00   0.160E-13 0.183E-02 0.375E-04
 -----------------------------------------------------------------------------------------------
   0.160E-12 -.321E-01 -.260E-03   -.701E-14 -.555E-16 0.000E+00   -.888E-15 0.313E-01 0.000E+00   0.182E-13 0.185E-02 0.473E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87127      4.00248      4.00000        -0.023319     -0.012736      0.000000
      3.00000      2.49402      4.00000         0.000000      0.039140      0.000000
      2.12873      4.00248      4.00000         0.023319     -0.012736      0.000000
      3.00000      3.50032      4.00000         0.000000     -0.013667      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.001047     -0.000213


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27588872 eV

  energy  without entropy=      -19.28748453  energy(sigma->0) =      -19.27975399

 d Force =-0.1830761E-04[-0.293E-04,-0.733E-05]  d Energy =-0.1901669E-04 0.709E-06
 d Force = 0.8100149E-01[ 0.810E-01, 0.810E-01]  d Ewald  = 0.8100148E-01 0.576E-08


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


    POTLOK:  cpu time    0.1250: real time    0.1297


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.215336    0.215353

 NEB: Tangent
 ----------------------------------------------
      0.00015      0.00011     -0.49112
      0.00000      0.00037     -0.48760
     -0.00015      0.00011     -0.49112
      0.00000     -0.00060      0.52901

 NEB: forces: par spring, perp REAL, dneb     0.000006    0.055952    0.000000
 NEB: distance to prev, next image, angle between     0.407041    0.407039  148.603156
 NEB: projections on to tangent (spring, REAL)    -0.000006    0.000013

 stress matrix after NEB project (eV)
     -0.72209      0.00000      0.00000
      0.00000     -0.80369      0.00000
      0.00000      0.00000     -0.85278
  FORCES: max atom, RMS     0.039140    0.027976
  FORCE total and by dimension    0.055952    0.039140
  Stress total and by dimension    1.376429    0.852779
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.19117065346720827     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.01891524      0.01226358     -0.00002603
     -0.00000000     -0.00792082     -0.00002587
     -0.01891524      0.01226358     -0.00002603
     -0.00000000     -0.01660635      0.00002875
 OPT: LBFGS, DeltaR:
      0.00030691      0.00022290     -0.00000042
      0.00000000     -0.00029133     -0.00000042
     -0.00030691      0.00022290     -0.00000042
      0.00000000     -0.00015447      0.00000049
 OPT: LBFGS, itr, rho:           17   2429.8269204817398     
 OPT: LBFGS, bound:           17
 OPT: LBFGS: positions in Cartesian coordinates
      3.87387968      4.00427926      4.00000818
      3.00000000      2.49204943      4.00000811
      2.12612032      4.00427926      4.00000818
      3.00000000      3.49868505      3.99999125
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    0.6094: real time    0.6160
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0023
     LOOP+:  cpu time    1.6250: real time    1.6517


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1602
    SETDIJ:  cpu time    0.0000: real time    0.0041
     EDDAV:  cpu time    0.0469: real time    0.0487
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0153
    MIXING:  cpu time    0.0156: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2337

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8554424E-03  (-0.2386936E-02)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3287348 magnetization 

 Broyden mixing:
  rms(total) = 0.73124E-02    rms(broyden)= 0.73033E-02
  rms(prec ) = 0.99970E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.80612238
  -Hartree energ DENC   =      -310.24924086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93649125
  PAW double counting   =       599.75596374     -601.40304950
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.73090465
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27503338 eV

  energy without entropy =      -19.28662919  energy(sigma->0) =      -19.27889865


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1357
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0469: real time    0.0465
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0312: real time    0.0183
    MIXING:  cpu time    0.0000: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2094

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1034422E-03  (-0.5306358E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3291220 magnetization 

 Broyden mixing:
  rms(total) = 0.33657E-02    rms(broyden)= 0.33623E-02
  rms(prec ) = 0.41841E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4453
  1.4453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.80612238
  -Hartree energ DENC   =      -310.11181417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92854598
  PAW double counting   =       598.35918120     -600.00420778
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.86234182
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27492993 eV

  energy without entropy =      -19.28652574  energy(sigma->0) =      -19.27879520


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1459
    SETDIJ:  cpu time    0.0000: real time    0.0033
     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    0.0154
    MIXING:  cpu time    0.0000: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2215

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1022395E-04  (-0.1108170E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3293556 magnetization 

 Broyden mixing:
  rms(total) = 0.17613E-02    rms(broyden)= 0.17597E-02
  rms(prec ) = 0.20576E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3477
  1.3477  1.3477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.80612238
  -Hartree energ DENC   =      -310.05978829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92556220
  PAW double counting   =       597.31851417     -598.96254314
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.91237131
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27491971 eV

  energy without entropy =      -19.28651552  energy(sigma->0) =      -19.27878498


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1468
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0469: real time    0.0494
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0192
    MIXING:  cpu time    0.0000: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2245

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5112103E-06  (-0.2289502E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3292356 magnetization 

 Broyden mixing:
  rms(total) = 0.90435E-03    rms(broyden)= 0.90425E-03
  rms(prec ) = 0.10659E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5662
  2.5842  1.0572  1.0572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.80612238
  -Hartree energ DENC   =      -310.08495627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92690705
  PAW double counting   =       596.94864581     -598.59278924
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.88843320
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27491920 eV

  energy without entropy =      -19.28651501  energy(sigma->0) =      -19.27878447


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1463
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0625: real time    0.0576
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2084

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4576157E-06  (-0.5475617E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3292356 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        57.80612238
  -Hartree energ DENC   =      -310.07196640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92614400
  PAW double counting   =       596.40922922     -598.05300572
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -96.90102742
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27491966 eV

  energy without entropy =      -19.28651547  energy(sigma->0) =      -19.27878493


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0193       2 -43.0483       3 -43.0193       4 -72.3662



 E-fermi :  -4.9189     XC(G=0):  -1.7041     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4188      2.00000
      2     -11.4857      2.00000
      3     -11.4587      2.00000
      4      -5.0873      2.00000
      5      -1.1153     -0.00000
      6       1.3736      0.00000
      7       1.6593      0.00000
      8       1.7175      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   0.000   0.002
 -4.073  -6.940   0.004   0.000   0.006
  0.001   0.004  -0.329   0.000   0.003
  0.000   0.000   0.000  -0.331   0.000
  0.002   0.006   0.003   0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.875  -0.779  -0.303   0.000  -0.524
 -0.779   0.175   0.061   0.000   0.106
 -0.303   0.061   0.033   0.000   0.036
  0.000   0.000   0.000   0.033   0.000
 -0.524   0.106   0.036   0.000   0.074


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


    CHARGE:  cpu time    0.0156: real time    0.0174
    FORLOC:  cpu time    0.0156: real time    0.0095
    FORNL :  cpu time    0.0000: real time    0.0069
    STRESS:  cpu time    0.0625: real time    0.0640
    FORCOR:  cpu time    0.1406: real time    0.1383
    FORHAR:  cpu time    0.0469: real time    0.0390
    MIXING:  cpu time    0.0000: real time    0.0037
    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      87.88320    59.92585   -90.00294     0.00000     0.00000    -0.00000
  Hartree   137.67432   111.22707    61.18089    -0.00000     0.00000    -0.00000
  E(xc)     -30.76302   -30.76285   -31.22478     0.00000     0.00000    -0.00000
  Local    -290.51218  -235.91947   -69.69973     0.00000    -0.00000     0.00000
  n-local   -23.00805   -23.01182   -25.30126    -0.00000    -0.00000    -0.00000
  augment     1.19282     1.18897     2.12161     0.00000    -0.00000     0.00000
  Kinetic   115.86546   115.74895   151.39055     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.98037    -0.91623    -0.84857     0.00000     0.00000     0.00000
  in kB      -4.67479    -4.36893    -4.04630     0.00000     0.00000     0.00000
  external pressure =       -4.36 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
 -----------------------------------------------------------------------------------------------
   -.597E+02 -.352E+02 -.961E-03   0.660E+02 0.388E+02 0.118E-02   -.642E+01 -.372E+01 0.000E+00   0.988E-03 0.219E-03 -.126E-04
   0.170E-13 0.704E+02 -.956E-03   -.883E-15 -.778E+02 0.119E-02   0.000E+00 0.750E+01 0.000E+00   0.115E-14 -.638E-03 -.126E-04
   0.597E+02 -.352E+02 -.961E-03   -.660E+02 0.388E+02 0.118E-02   0.642E+01 -.372E+01 0.000E+00   -.988E-03 0.219E-03 -.126E-04
   0.103E-12 -.672E-01 0.835E-02   -.141E-13 0.156E+00 -.355E-02   0.000E+00 0.880E-01 0.000E+00   0.131E-13 -.581E-02 -.110E-03
 -----------------------------------------------------------------------------------------------
   0.110E-12 -.136E+00 0.547E-02   0.951E-16 -.555E-16 0.434E-18   0.000E+00 0.145E+00 0.000E+00   0.132E-13 -.601E-02 -.148E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87388      4.00428      4.00001        -0.176982     -0.112754      0.000000
      3.00000      2.49205      4.00001         0.000000      0.055552      0.000000
      2.12612      4.00428      4.00001         0.176982     -0.112754      0.000000
      3.00000      3.49869      3.99999         0.000000      0.169956      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.002576      0.005326


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27491966 eV

  energy  without entropy=      -19.28651547  energy(sigma->0) =      -19.27878493

 d Force =-0.9691577E-03[-0.172E-02,-0.222E-03]  d Energy =-0.9690631E-03-0.946E-07
 d Force = 0.6387713E+00[ 0.637E+00, 0.641E+00]  d Ewald  = 0.6387678E+00 0.349E-05


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


    POTLOK:  cpu time    0.1406: real time    0.1465


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.189703    0.196000

 NEB: Tangent
 ----------------------------------------------
     -0.00613     -0.00498     -0.54700
      0.00000     -0.02150     -0.53237
      0.00613     -0.00498     -0.54700
      0.00000      0.03146      0.34146

 NEB: forces: par spring, perp REAL, dneb     0.000369    0.346393    0.000000
 NEB: distance to prev, next image, angle between     0.398934    0.399007  155.036009
 NEB: projections on to tangent (spring, REAL)     0.000369    0.007445

 stress matrix after NEB project (eV)
     -0.98037      0.00000      0.00000
      0.00000     -0.91623      0.00000
      0.00000      0.00000     -0.84857
  FORCES: max atom, RMS     0.209889    0.173236
  FORCE total and by dimension    0.346473    0.176891
  Stress total and by dimension    1.587662    0.980372
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    6.9498581367695461E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
      0.15357208      0.09994365     -0.00813151
      0.00000000     -0.01673239     -0.00791386
     -0.15357208      0.09994365     -0.00813151
      0.00000000     -0.18315490      0.00507018
 OPT: LBFGS, DeltaR:
      0.00260624      0.00180178      0.00000842
      0.00000000     -0.00196693      0.00000836
     -0.00260624      0.00180178      0.00000842
      0.00000000     -0.00163663     -0.00000911
 OPT: LBFGS, itr, rho:           18   8.9721399117738869     
 OPT: LBFGS, bound:           18
 OPT: LBFGS: positions in Cartesian coordinates
      3.87104400      4.00241921      4.00004314
      3.00000000      2.49462925      4.00004203
      2.12895600      4.00241921      4.00004314
      3.00000000      3.49982532      3.99997184
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    1.2969: real time    1.3196
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0027
     LOOP+:  cpu time    2.8125: real time    2.8526


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1498
    SETDIJ:  cpu time    0.0000: real time    0.0035
     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    0.0163
    MIXING:  cpu time    0.0156: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2344: real time    0.2237

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1121533E-02  (-0.1990620E-02)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3310639 magnetization 

 Broyden mixing:
  rms(total) = 0.79205E-02    rms(broyden)= 0.79142E-02
  rms(prec ) = 0.10907E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.52772131
  -Hartree energ DENC   =      -310.45657613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94665459
  PAW double counting   =       596.43143388     -598.07525254
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.25960612
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27604073 eV

  energy without entropy =      -19.28763654  energy(sigma->0) =      -19.27990600


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1393
    SETDIJ:  cpu time    0.0156: real time    0.0042
     EDDAV:  cpu time    0.0312: real time    0.0443
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0312: real time    0.0151
    MIXING:  cpu time    0.0000: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2086

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1314962E-03  (-0.5621716E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3306092 magnetization 

 Broyden mixing:
  rms(total) = 0.33407E-02    rms(broyden)= 0.33368E-02
  rms(prec ) = 0.41040E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4271
  1.4271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.52772131
  -Hartree energ DENC   =      -310.61355418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95570138
  PAW double counting   =       598.02976040     -599.67590229
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.10922013
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27590924 eV

  energy without entropy =      -19.28750505  energy(sigma->0) =      -19.27977451


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1209
    SETDIJ:  cpu time    0.0000: real time    0.0027
     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    0.0118
    MIXING:  cpu time    0.0000: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1821

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6918592E-05  (-0.1099147E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3303691 magnetization 

 Broyden mixing:
  rms(total) = 0.18483E-02    rms(broyden)= 0.18468E-02
  rms(prec ) = 0.21334E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2750
  1.2750  1.2750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.52772131
  -Hartree energ DENC   =      -310.66758379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95882829
  PAW double counting   =       599.11988919     -600.76707832
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.05726327
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27590232 eV

  energy without entropy =      -19.28749813  energy(sigma->0) =      -19.27976759


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1430
    SETDIJ:  cpu time    0.0000: real time    0.0043
     EDDAV:  cpu time    0.0625: real time    0.0701
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0156
    MIXING:  cpu time    0.0156: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.2500: real time    0.2395

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1149588E-05  (-0.2033922E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3304824 magnetization 

 Broyden mixing:
  rms(total) = 0.90840E-03    rms(broyden)= 0.90833E-03
  rms(prec ) = 0.10479E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5337
  2.5252  1.0380  1.0380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.52772131
  -Hartree energ DENC   =      -310.64438932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95761002
  PAW double counting   =       599.52917515     -601.17629416
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07930844
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27590117 eV

  energy without entropy =      -19.28749698  energy(sigma->0) =      -19.27976644


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1277
    SETDIJ:  cpu time    0.0000: real time    0.0034
     EDDAV:  cpu time    0.0469: real time    0.0514
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1826

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2055642E-06  (-0.3918453E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3304824 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.52772131
  -Hartree energ DENC   =      -310.65610278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.95831905
  PAW double counting   =       600.10386595     -601.75136137
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.06792781
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27590137 eV

  energy without entropy =      -19.28749718  energy(sigma->0) =      -19.27976664


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0586       2 -43.0614       3 -43.0586       4 -72.3621



 E-fermi :  -4.9238     XC(G=0):  -1.7158     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4494      2.00000
      2     -11.4986      2.00000
      3     -11.4938      2.00000
      4      -5.0922      2.00000
      5      -1.1090     -0.00000
      6       1.3518      0.00000
      7       1.6593      0.00000
      8       1.7236      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
 -2.362  -4.074   0.001   0.000   0.002
 -4.074  -6.941   0.004   0.000   0.006
  0.001   0.004  -0.328   0.000   0.003
  0.000   0.000   0.000  -0.331   0.000
  0.002   0.006   0.003   0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.893  -0.781  -0.307   0.000  -0.531
 -0.781   0.176   0.062   0.000   0.107
 -0.307   0.062   0.034   0.000   0.036
  0.000   0.000   0.000   0.033   0.000
 -0.531   0.107   0.036   0.000   0.076


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


    CHARGE:  cpu time    0.0156: real time    0.0112
    FORLOC:  cpu time    0.0156: real time    0.0086
    FORNL :  cpu time    0.0000: real time    0.0087
    STRESS:  cpu time    0.0781: real time    0.0673
    FORCOR:  cpu time    0.1406: real time    0.1410
    FORHAR:  cpu time    0.0312: real time    0.0375
    MIXING:  cpu time    0.0156: real time    0.0041
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      88.47838    60.05032   -90.00101     0.00000     0.00009     0.00000
  Hartree   137.87452   111.38367    61.38871    -0.00000     0.00000    -0.00000
  E(xc)     -30.79702   -30.79812   -31.25850     0.00000     0.00000    -0.00000
  Local    -291.09402  -236.15658   -69.98399     0.00000    -0.00006     0.00000
  n-local   -23.10879   -23.09823   -25.36207    -0.00000    -0.00000    -0.00000
  augment     1.19241     1.19079     2.12490     0.00000    -0.00000    -0.00000
  Kinetic   116.04278   115.98155   151.54717    -0.00000    -0.00002    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.72464    -0.75952    -0.85770     0.00000     0.00000     0.00000
  in kB      -3.45536    -3.62170    -4.08984     0.00000     0.00000     0.00000
  external pressure =       -3.72 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
 -----------------------------------------------------------------------------------------------
   -.600E+02 -.353E+02 -.503E-02   0.665E+02 0.391E+02 0.504E-02   -.651E+01 -.376E+01 0.000E+00   -.768E-03 -.193E-03 -.948E-05
   0.167E-13 0.705E+02 -.491E-02   0.408E-15 -.781E+02 0.495E-02   0.000E+00 0.753E+01 0.000E+00   0.168E-14 0.572E-03 -.967E-05
   0.600E+02 -.353E+02 -.503E-02   -.665E+02 0.391E+02 0.504E-02   0.651E+01 -.376E+01 0.000E+00   0.768E-03 -.193E-03 -.948E-05
   0.104E-12 0.454E-01 0.270E-01   0.720E-14 -.566E-01 -.150E-01   0.000E+00 0.482E-01 0.000E+00   0.207E-13 0.391E-02 -.103E-03
 -----------------------------------------------------------------------------------------------
   0.610E-13 -.690E-01 0.120E-01   -.701E-14 -.555E-16 -.173E-17   -.888E-15 0.636E-01 0.000E+00   0.221E-13 0.410E-02 -.132E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87104      4.00242      4.00004        -0.021594     -0.014587      0.000000
      3.00000      2.49463      4.00004         0.000000     -0.012157      0.000000
      2.12896      4.00242      4.00004         0.021594     -0.014587      0.000000
      3.00000      3.49983      3.99997         0.000000      0.041332      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.001376      0.011909


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27590137 eV

  energy  without entropy=      -19.28749718  energy(sigma->0) =      -19.27976664

 d Force = 0.9763995E-03[ 0.193E-03, 0.176E-02]  d Energy = 0.9817170E-03-0.532E-05
 d Force =-0.7216032E+00[-0.724E+00,-0.719E+00]  d Ewald  =-0.7215989E+00-0.422E-05


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


    POTLOK:  cpu time    0.1406: real time    0.1441


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.214711    0.214837

 NEB: Tangent
 ----------------------------------------------
      0.00114      0.00090     -0.51079
      0.00000      0.00324     -0.50326
     -0.00114      0.00090     -0.51079
      0.00000     -0.00503      0.47420

 NEB: forces: par spring, perp REAL, dneb     0.000333    0.056694    0.000000
 NEB: distance to prev, next image, angle between     0.398963    0.399030  151.812712
 NEB: projections on to tangent (spring, REAL)     0.000333   -0.000323

 stress matrix after NEB project (eV)
     -0.72464      0.00000      0.00000
      0.00000     -0.75952      0.00000
      0.00000      0.00000     -0.85770
  FORCES: max atom, RMS     0.041330    0.028347
  FORCE total and by dimension    0.056695    0.041329
  Stress total and by dimension    1.355592    0.857700
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =    3.7948294891653342E-002
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.15529735     -0.09809317      0.00847429
     -0.00000000      0.06802702      0.00825169
      0.15529735     -0.09809317      0.00847429
     -0.00000000      0.12815931     -0.00539033
 OPT: LBFGS, DeltaR:
     -0.00283568     -0.00186005      0.00003495
      0.00000000      0.00257982      0.00003392
      0.00283568     -0.00186005      0.00003495
      0.00000000      0.00114028     -0.00001941
 OPT: LBFGS, itr, rho:           19   9.9537970281434536     
 OPT: LBFGS, bound:           19
 OPT: LBFGS: positions in Cartesian coordinates
      3.87043815      4.00193508      4.00002846
      3.00000000      2.49494948      4.00002757
      2.12956185      4.00193508      4.00002846
      3.00000000      3.50047337      3.99998545
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    1.8594: real time    1.8800
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0030
     LOOP+:  cpu time    3.3281: real time    3.3509


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1289
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0469: real time    0.0492
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0083
    MIXING:  cpu time    0.0000: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.1963

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1103465E-04  (-0.2605691E-03)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3307946 magnetization 

 Broyden mixing:
  rms(total) = 0.18601E-02    rms(broyden)= 0.18556E-02
  rms(prec ) = 0.25159E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.67135473
  -Hartree energ DENC   =      -310.72839875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96214577
  PAW double counting   =       600.08720755     -601.73466044
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.14314534
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27591220 eV

  energy without entropy =      -19.28750801  energy(sigma->0) =      -19.27977747


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1406
    SETDIJ:  cpu time    0.0000: real time    0.0042
     EDDAV:  cpu time    0.0625: real time    0.0544
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0101
    MIXING:  cpu time    0.0000: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2125

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4839793E-05  (-0.4689241E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3307131 magnetization 

 Broyden mixing:
  rms(total) = 0.96052E-03    rms(broyden)= 0.95967E-03
  rms(prec ) = 0.12059E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4325
  1.4325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.67135473
  -Hartree energ DENC   =      -310.75957405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96394804
  PAW double counting   =       600.40143922     -602.04935115
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11330843
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27590736 eV

  energy without entropy =      -19.28750317  energy(sigma->0) =      -19.27977263


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1376
    SETDIJ:  cpu time    0.0156: real time    0.0052
     EDDAV:  cpu time    0.0625: real time    0.0603
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2033

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8170876E-06  (-0.6991046E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3307131 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.67135473
  -Hartree energ DENC   =      -310.77049457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96456862
  PAW double counting   =       600.65649744     -602.30464058
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.10277646
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27590655 eV

  energy without entropy =      -19.28750236  energy(sigma->0) =      -19.27977182


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0712       2 -43.0563       3 -43.0712       4 -72.3614



 E-fermi :  -4.9247     XC(G=0):  -1.7157     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4557      2.00000
      2     -11.5057      2.00000
      3     -11.4969      2.00000
      4      -5.0931      2.00000
      5      -1.1077     -0.00000
      6       1.3530      0.00000
      7       1.6596      0.00000
      8       1.7235      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
 -2.362  -4.074   0.001   0.000   0.002
 -4.074  -6.942   0.004   0.000   0.006
  0.001   0.004  -0.328   0.000   0.003
  0.000   0.000   0.000  -0.331   0.000
  0.002   0.006   0.003   0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.898  -0.782  -0.307   0.000  -0.533
 -0.782   0.176   0.062   0.000   0.107
 -0.307   0.062   0.034   0.000   0.037
  0.000   0.000   0.000   0.034   0.000
 -0.533   0.107   0.037   0.000   0.076


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


    CHARGE:  cpu time    0.0156: real time    0.0103
    FORLOC:  cpu time    0.0000: real time    0.0099
    FORNL :  cpu time    0.0156: real time    0.0101
    STRESS:  cpu time    0.0625: real time    0.0638
    FORCOR:  cpu time    0.1406: real time    0.1449
    FORHAR:  cpu time    0.0469: real time    0.0494
    MIXING:  cpu time    0.0156: real time    0.0050
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.68709     0.68709     0.68709
  Ewald      88.68411    59.98785   -90.00063     0.00000     0.00008    -0.00000
  Hartree   137.92189   111.40748    61.42904    -0.00000     0.00000    -0.00000
  E(xc)     -30.80339   -30.80517   -31.26498    -0.00000    -0.00000     0.00000
  Local    -291.27417  -236.14062   -70.03889     0.00000    -0.00005    -0.00000
  n-local   -23.13169   -23.11286   -25.37434    -0.00000     0.00001    -0.00000
  augment     1.19180     1.19158     2.12563    -0.00000    -0.00000     0.00000
  Kinetic   116.06610   116.03876   151.57950    -0.00000    -0.00005     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.65826    -0.74591    -0.85758     0.00000     0.00000     0.00000
  in kB      -3.13886    -3.55677    -4.08929     0.00000     0.00000     0.00000
  external pressure =       -3.59 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
 -----------------------------------------------------------------------------------------------
   -.601E+02 -.353E+02 -.331E-02   0.667E+02 0.391E+02 0.305E-02   -.654E+01 -.377E+01 0.000E+00   -.530E-03 -.713E-03 0.754E-04
   0.166E-13 0.705E+02 -.320E-02   -.887E-16 -.780E+02 0.297E-02   0.000E+00 0.752E+01 0.000E+00   0.377E-15 0.127E-02 0.756E-04
   0.601E+02 -.353E+02 -.331E-02   -.667E+02 0.391E+02 0.305E-02   0.654E+01 -.377E+01 0.000E+00   0.530E-03 -.713E-03 0.754E-04
   0.106E-12 0.124E+00 0.140E-01   0.720E-14 -.176E+00 -.906E-02   0.000E+00 0.309E-01 0.000E+00   0.176E-14 -.776E-02 0.889E-03
 -----------------------------------------------------------------------------------------------
   0.120E-12 -.153E-01 0.416E-02   0.720E-14 -.555E-16 0.000E+00   0.000E+00 0.223E-01 0.000E+00   0.923E-15 -.792E-02 0.112E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87044      4.00194      4.00003         0.020097      0.014023      0.000000
      3.00000      2.49495      4.00003         0.000000      0.001152      0.000000
      2.12956      4.00194      4.00003        -0.020097      0.014023      0.000000
      3.00000      3.50047      3.99999         0.000000     -0.029197      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000987      0.005280


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27590655 eV

  energy  without entropy=      -19.28750236  energy(sigma->0) =      -19.27977182

 d Force = 0.3350515E-05[-0.565E-04, 0.632E-04]  d Energy = 0.5172202E-05-0.182E-05
 d Force =-0.1436335E+00[-0.144E+00,-0.143E+00]  d Ewald  =-0.1436334E+00-0.397E-07


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


    POTLOK:  cpu time    0.1406: real time    0.1441


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.213914    0.214075

 NEB: Tangent
 ----------------------------------------------
     -0.00137     -0.00104     -0.47903
      0.00000     -0.00364     -0.47777
      0.00137     -0.00104     -0.47903
      0.00000      0.00572      0.55924

 NEB: forces: par spring, perp REAL, dneb     0.000011    0.045329    0.000000
 NEB: distance to prev, next image, angle between     0.407669    0.407671  148.287286
 NEB: projections on to tangent (spring, REAL)     0.000011   -0.000255

 stress matrix after NEB project (eV)
     -0.65826      0.00000      0.00000
      0.00000     -0.74591      0.00000
      0.00000      0.00000     -0.85758
  FORCES: max atom, RMS     0.029195    0.022665
  FORCE total and by dimension    0.045330    0.029194
  Stress total and by dimension    1.313445    0.857584
 
 OPT: Flag T
 OPT: LBFGS Step
 OPT: LBFGS start
 OPT: LBFGS, invcurv =   0.12381828685690821     
 OPT: LBFGS, adding new vector
 OPT: LBFGS, DeltaG:
     -0.04168948     -0.02860893     -0.00008526
     -0.00000000     -0.01330447     -0.00008104
      0.04168948     -0.02860893     -0.00008526
     -0.00000000      0.07052233      0.00002068
 OPT: LBFGS, DeltaR:
     -0.00060585     -0.00048414     -0.00001468
      0.00000000      0.00032023     -0.00001446
      0.00060585     -0.00048414     -0.00001468
      0.00000000      0.00064805      0.00001361
 OPT: LBFGS, itr, rho:           20   69.026677198815207     
 OPT: LBFGS, bound:           20
 OPT: LBFGS: positions in Cartesian coordinates
      3.87077716      4.00225420      3.99999821
      3.00000000      2.49460845      3.99999762
      2.12922284      4.00225420      3.99999821
      3.00000000      3.50017614      4.00001635
 OPT: LBFGS END subroutine


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


    WAVPRE:  cpu time    1.6562: real time    1.6478
    FEWALD:  cpu time    0.0000: real time    0.0002
    ORTHCH:  cpu time    0.0000: real time    0.0026
     LOOP+:  cpu time    2.7188: real time    2.7083


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1563
    SETDIJ:  cpu time    0.0000: real time    0.0027
     EDDAV:  cpu time    0.0469: real time    0.0426
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0156: real time    0.0115
    MIXING:  cpu time    0.0000: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.2188: real time    0.2170

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1321089E-04  (-0.6220214E-04)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3304516 magnetization 

 Broyden mixing:
  rms(total) = 0.93836E-03    rms(broyden)= 0.93626E-03
  rms(prec ) = 0.12958E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.57455305
  -Hartree energ DENC   =      -310.71304042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96151438
  PAW double counting   =       600.75270108     -602.40082551
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.06040743
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27592057 eV

  energy without entropy =      -19.28751638  energy(sigma->0) =      -19.27978584


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1406: real time    0.1398
    SETDIJ:  cpu time    0.0000: real time    0.0047
     EDDAV:  cpu time    0.0469: real time    0.0492
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0165
    MIXING:  cpu time    0.0000: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.2031: real time    0.2149

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1160209E-05  (-0.1299307E-05)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3305014 magnetization 

 Broyden mixing:
  rms(total) = 0.43505E-03    rms(broyden)= 0.43434E-03
  rms(prec ) = 0.55911E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3423
  1.3423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.57455305
  -Hartree energ DENC   =      -310.69487474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96045732
  PAW double counting   =       600.58040010     -602.22825765
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.07778176
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27591941 eV

  energy without entropy =      -19.28751522  energy(sigma->0) =      -19.27978468


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1307
    SETDIJ:  cpu time    0.0000: real time    0.0026
     EDDAV:  cpu time    0.0469: real time    0.0434
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1719: real time    0.1769

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7022084E-07  (-0.2166211E-06)
 number of electron       8.0000050 magnetization 
 augmentation part        0.3305014 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        58.57455305
  -Hartree energ DENC   =      -310.68754544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.96003137
  PAW double counting   =       600.46987952     -602.11761158
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08481054
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.27591934 eV

  energy without entropy =      -19.28751515  energy(sigma->0) =      -19.27978461


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.0641       2 -43.0571       3 -43.0641       4 -72.3635



 E-fermi :  -4.9250     XC(G=0):  -1.7131     alpha+bet : -0.5051


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4522      2.00000
      2     -11.4995      2.00000
      3     -11.4973      2.00000
      4      -5.0934      2.00000
      5      -1.1083     -0.00000
      6       1.3575      0.00000
      7       1.6601      0.00000
      8       1.7229      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
 -2.362  -4.074   0.001  -0.000   0.002
 -4.074  -6.941   0.004  -0.000   0.006
  0.001   0.004  -0.328  -0.000   0.003
 -0.000  -0.000  -0.000  -0.331  -0.000
  0.002   0.006   0.003  -0.000  -0.325
 total augmentation occupancy for first ion, spin component:           1
  3.895  -0.781  -0.307   0.000  -0.532
 -0.781   0.176   0.062   0.000   0.107
 -0.307   0.062   0.034   0.000   0.037
  0.000   0.000   0.000   0.033   0.000
 -0.532   0.107   0.037   0.000   0.076


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


    CHARGE:  cpu time    0.0000: real time    0.0089
    FORLOC:  cpu time    0.0156: real time    0.0110
    FORNL :  cpu time    0.0156: real time    0.0117
    STRESS:  cpu time    0.0781: real time    0.0812
    FORCOR:  cpu time    0.1406: real time    0.1436
    FORHAR:  cpu time    0.0625: real time    0.0544
    MIXING:  cpu time    0.0000: real time    0.0051
    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      88.57011    60.00532   -90.00090    -0.00000     0.00004     0.00000
  Hartree   137.89333   111.39544    61.40562    -0.00000     0.00000    -0.00000
  E(xc)     -30.79879   -30.80017   -31.26031     0.00000    -0.00000    -0.00000
  Local    -291.16795  -236.14135   -70.00462     0.00000    -0.00003     0.00000
  n-local   -23.11836   -23.10256   -25.36706    -0.00000     0.00002    -0.00000
  augment     1.19226     1.19131     2.12535     0.00000    -0.00000     0.00000
  Kinetic   116.05389   116.00446   151.56214     0.00000    -0.00008     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.68842    -0.76046    -0.85270     0.00000     0.00000     0.00000
  in kB      -3.28267    -3.62618    -4.06602     0.00000     0.00000     0.00000
  external pressure =       -3.66 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
 -----------------------------------------------------------------------------------------------
   -.601E+02 -.353E+02 0.265E-03   0.666E+02 0.391E+02 -.128E-02   -.652E+01 -.376E+01 0.000E+00   0.362E-03 0.303E-03 0.212E-03
   0.165E-13 0.705E+02 0.332E-03   -.232E-16 -.780E+02 -.132E-02   0.000E+00 0.752E+01 0.000E+00   0.185E-15 -.640E-03 0.212E-03
   0.601E+02 -.353E+02 0.264E-03   -.666E+02 0.391E+02 -.128E-02   0.652E+01 -.376E+01 0.000E+00   -.362E-03 0.303E-03 0.212E-03
   0.104E-12 0.987E-01 -.156E-01   0.285E-13 -.141E+00 0.389E-02   0.000E+00 0.404E-01 0.000E+00   0.299E-14 0.272E-02 0.243E-02
 -----------------------------------------------------------------------------------------------
   0.175E-12 -.413E-01 -.147E-01   0.951E-16 -.555E-16 0.000E+00   0.888E-15 0.400E-01 0.000E+00   0.193E-14 0.269E-02 0.307E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87078      4.00225      4.00000        -0.003648     -0.002827      0.000000
      3.00000      2.49461      4.00000         0.000000      0.005218      0.000000
      2.12922      4.00225      4.00000         0.003648     -0.002827      0.000000
      3.00000      3.50018      4.00002         0.000000      0.000436      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.001425     -0.011658


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.27591934 eV

  energy  without entropy=      -19.28751515  energy(sigma->0) =      -19.27978461

 d Force = 0.1233687E-04[-0.619E-05, 0.309E-04]  d Energy = 0.1279755E-04-0.461E-06
 d Force = 0.9680169E-01[ 0.968E-01, 0.968E-01]  d Ewald  = 0.9680169E-01 0.746E-08


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


    POTLOK:  cpu time    0.1406: real time    0.1393


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.215721    0.215723

 NEB: Tangent
 ----------------------------------------------
      0.00002      0.00006     -0.49622
      0.00000     -0.00019     -0.49220
     -0.00002      0.00006     -0.49622
      0.00000      0.00007      0.51505

 NEB: forces: par spring, perp REAL, dneb     0.000272    0.008368    0.000000
 NEB: distance to prev, next image, angle between     0.402333    0.402278  150.024696
 NEB: projections on to tangent (spring, REAL)    -0.000272   -0.000001

 stress matrix after NEB project (eV)
     -0.68842      0.00000      0.00000
      0.00000     -0.76046      0.00000
      0.00000      0.00000     -0.85270
  FORCES: max atom, RMS     0.005218    0.004184
  FORCE total and by dimension    0.008368    0.005218
  Stress total and by dimension    1.333917    0.852703
 OPT: skip step - force has converged


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    2.5156: real time    2.5403
    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):       58.250
                            User time (sec):       55.188
                          System time (sec):        3.062
                         Elapsed time (sec):       59.189
  
                   Maximum memory used (kb):       54232.
                   Average memory used (kb):           0.
  
                          Minor page faults:       641699
                          Major page faults:            0
                 Voluntary context switches:            0
