 vasp.6.2.0 18Jan21 (build May 29 2021 13:05:38) complex                         
 executed on             LinuxGNU date 2022.02.10  19:58:44
 running on    3 total cores
 each image running on    1 cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   ALGO = normal
   EDIFFG = -0.02
   IBRION = 3
   IMAGES = 3
   IOPT = 1
   NSW = 50
   POTIM = 0.0
   SPRING = -5

 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:  INIT
  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:  INIT
  positions in direct lattice
  No initial velocities read in

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



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


 ion  position               nearest neighbor table
   1  0.636  0.567  0.549-   4 1.02
   2  0.500  0.365  0.549-   4 1.02
   3  0.364  0.567  0.549-   4 1.02
   4  0.500  0.500  0.500-   2 1.02   1 1.02   3 1.02

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


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :     336.0000

  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

  position of ions in fractional coordinates (direct lattice)
     0.636428000  0.567457000  0.549164500
     0.500000000  0.364985000  0.549133000
     0.363572000  0.567457000  0.549164500
     0.500000000  0.500000000  0.500000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4

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



 KPOINTS: # No comment                            

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.166666667  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.142857143  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.125000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.166666667  0.142857143  0.125000000

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 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:  INIT     

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

 Electronic Relaxation 1
   ENCUT  =  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= -5     # of ELM steps 
   EDIFF  = 0.1E-03   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 = -.2E-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 = 0.00E+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-05  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



 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  0.54916450
   0.50000000  0.36498500  0.54913300
   0.36357200  0.56745700  0.54916450
   0.50000000  0.50000000  0.50000000

 position of ions in cartesian coordinates  (Angst):
   3.81856800  3.97219900  4.39331600
   3.00000000  2.55489500  4.39306400
   2.18143200  3.97219900  4.39331600
   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    65462. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1166. kBytes
   fftplans  :      12060. kBytes
   grid      :      21444. kBytes
   one-center:         12. kBytes
   wavefun   :        780. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 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

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1535 (set IRDMAX)


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


 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    0.0003: real time    0.0003


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


    POTLOK:  cpu time    0.1307: real time    0.1307
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0450: real time    0.0450
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1785: real time    0.1785

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5201784E+02  (-0.2385479E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -270.69989122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.54553943
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =         0.01159969
  eigenvalues    EBANDS =       -61.24690312
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        52.01783786 eV

  energy without entropy =       52.00623817  energy(sigma->0) =       52.01397129


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




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


     EDDAV:  cpu time    0.0566: real time    0.0566
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0566: real time    0.0566

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7022883E+02  (-0.7022886E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -270.69989122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.54553943
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -131.47572694
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.21098984 eV

  energy without entropy =      -18.22258565  energy(sigma->0) =      -18.21485511


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




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


     EDDAV:  cpu time    0.0432: real time    0.0464
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0433: real time    0.0465

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4255261E+01  (-0.4255261E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -270.69989122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.54553943
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -135.73098823
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.46625113 eV

  energy without entropy =      -22.47784694  energy(sigma->0) =      -22.47011640


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




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


     EDDAV:  cpu time    0.0774: real time    0.0774
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0775: real time    0.0776

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6491192E-01  (-0.6491192E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -270.69989122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.54553943
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -135.79590015
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.53116305 eV

  energy without entropy =      -22.54275886  energy(sigma->0) =      -22.53502832


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




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


     EDDAV:  cpu time    0.0855: real time    0.0855
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0115: real time    0.0115
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.1022: real time    0.1023

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5122914E-05  (-0.5122859E-05)
 number of electron       8.0000065 magnetization 
 augmentation part        0.3996763 magnetization 

 Broyden mixing:
  rms(total) = 0.90288E+00    rms(broyden)= 0.90206E+00
  rms(prec ) = 0.14053E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -270.69989122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        26.54553943
  PAW double counting   =       211.33481392     -212.55243136
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -135.79590527
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.53116817 eV

  energy without entropy =      -22.54276398  energy(sigma->0) =      -22.53503344


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




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


    POTLOK:  cpu time    0.1370: real time    0.1370
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.0377: real time    0.0377
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0110: real time    0.0110
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.1936: real time    0.1936

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2718400E+01  (-0.1187020E+01)
 number of electron       8.0000056 magnetization 
 augmentation part        0.3091141 magnetization 

 Broyden mixing:
  rms(total) = 0.41957E+00    rms(broyden)= 0.41935E+00
  rms(prec ) = 0.53318E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9893
  0.9893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -294.36037476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.92326924
  PAW double counting   =       341.69202338     -343.15946324
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -110.54492885
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.81276790 eV

  energy without entropy =      -19.82436371  energy(sigma->0) =      -19.81663317


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




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


    POTLOK:  cpu time    0.1288: real time    0.1288
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.0488: real time    0.0488
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.1999: real time    0.1999

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2140338E+00  (-0.2311470E-01)
 number of electron       8.0000056 magnetization 
 augmentation part        0.3016134 magnetization 

 Broyden mixing:
  rms(total) = 0.26560E+00    rms(broyden)= 0.26557E+00
  rms(prec ) = 0.33063E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8207
  1.1052  2.5361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -300.39672150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.32230810
  PAW double counting   =       439.26013509     -440.77518188
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -104.64598021
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.59873406 eV

  energy without entropy =      -19.61032987  energy(sigma->0) =      -19.60259933


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




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


    POTLOK:  cpu time    0.1191: real time    0.1191
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.0474: real time    0.0474
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0086: real time    0.0086
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.1845: real time    0.1845

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1275653E+00  (-0.1505266E-01)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2997417 magnetization 

 Broyden mixing:
  rms(total) = 0.44883E-01    rms(broyden)= 0.44861E-01
  rms(prec ) = 0.66002E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4067
  2.3562  1.1153  0.7485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -307.13743479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.82972942
  PAW double counting   =       599.51216802     -601.07131509
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.24102266
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47116876 eV

  energy without entropy =      -19.48276457  energy(sigma->0) =      -19.47503403


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




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


    POTLOK:  cpu time    0.1339: real time    0.1339
    SETDIJ:  cpu time    0.0042: real time    0.0042
     EDDAV:  cpu time    0.0827: real time    0.0827
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0110: real time    0.0110
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.2373: real time    0.2373

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3407703E-02  (-0.2100607E-03)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2987580 magnetization 

 Broyden mixing:
  rms(total) = 0.26412E-01    rms(broyden)= 0.26407E-01
  rms(prec ) = 0.48588E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8149
  1.0729  1.0729  2.5569  2.5569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -307.16697857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.81626672
  PAW double counting   =       585.80960804     -587.36569542
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -98.20448357
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.47457646 eV

  energy without entropy =      -19.48617227  energy(sigma->0) =      -19.47844173


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




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


    POTLOK:  cpu time    0.1111: real time    0.1111
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.0423: real time    0.0423
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0111: real time    0.0111
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.1733: real time    0.1734

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8983052E-02  (-0.5909439E-03)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2985509 magnetization 

 Broyden mixing:
  rms(total) = 0.10101E-01    rms(broyden)= 0.10099E-01
  rms(prec ) = 0.15429E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7554
  3.2231  2.4157  1.0025  1.0025  1.1332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -308.12837760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84532323
  PAW double counting   =       566.06334046     -567.60953642
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.29101553
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48355952 eV

  energy without entropy =      -19.49515533  energy(sigma->0) =      -19.48742479


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




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


    POTLOK:  cpu time    0.1328: real time    0.1328
    SETDIJ:  cpu time    0.0040: real time    0.0040
     EDDAV:  cpu time    0.0762: real time    0.0762
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0097: real time    0.0097
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.2291: real time    0.2291

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2693457E-02  (-0.1166232E-03)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2977969 magnetization 

 Broyden mixing:
  rms(total) = 0.62400E-02    rms(broyden)= 0.62383E-02
  rms(prec ) = 0.10264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9485
  3.7399  2.7078  2.1149  1.1563  0.9860  0.9860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -308.38546540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85750052
  PAW double counting   =       568.04760247     -569.59589975
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.04669715
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48625297 eV

  energy without entropy =      -19.49784878  energy(sigma->0) =      -19.49011824


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




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


    POTLOK:  cpu time    0.1268: real time    0.1268
    SETDIJ:  cpu time    0.0041: real time    0.0041
     EDDAV:  cpu time    0.0459: real time    0.0459
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0153: real time    0.0153
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.1988: real time    0.1988

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4099310E-02  (-0.1167117E-03)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2981136 magnetization 

 Broyden mixing:
  rms(total) = 0.16318E-02    rms(broyden)= 0.16314E-02
  rms(prec ) = 0.31931E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9303
  4.2018  2.7030  2.4096  1.1124  1.1124  0.9865  0.9865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -308.30748201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84836921
  PAW double counting   =       569.96329280     -571.51199454
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.11924408
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49035228 eV

  energy without entropy =      -19.50194809  energy(sigma->0) =      -19.49421755


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




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


    POTLOK:  cpu time    0.1259: real time    0.1259
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.0690: real time    0.0690
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0108: real time    0.0108
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.2155: real time    0.2155

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5644682E-03  (-0.9132903E-05)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2980544 magnetization 

 Broyden mixing:
  rms(total) = 0.15620E-02    rms(broyden)= 0.15618E-02
  rms(prec ) = 0.24642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0432
  4.9862  3.0113  2.3951  1.7009  1.2534  0.9721  0.9721  1.0543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -308.34223160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85041452
  PAW double counting   =       570.82931588     -572.37832404
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.08679785
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49091675 eV

  energy without entropy =      -19.50251256  energy(sigma->0) =      -19.49478202


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




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


    POTLOK:  cpu time    0.1177: real time    0.1177
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0362: real time    0.0362
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0112: real time    0.0112
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.1749: real time    0.1749

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5641611E-03  (-0.1480191E-04)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2980359 magnetization 

 Broyden mixing:
  rms(total) = 0.46371E-03    rms(broyden)= 0.46361E-03
  rms(prec ) = 0.90373E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1210
  5.4498  3.4796  2.5777  2.2321  0.9887  0.9887  1.1378  1.1173  1.1173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -308.30384741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84746873
  PAW double counting   =       570.38689508     -571.93572616
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.12297749
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49148091 eV

  energy without entropy =      -19.50307672  energy(sigma->0) =      -19.49534618


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




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


    POTLOK:  cpu time    0.1124: real time    0.1124
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0479: real time    0.0479
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1631: real time    0.1631

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9410977E-04  (-0.2297784E-05)
 number of electron       8.0000055 magnetization 
 augmentation part        0.2980359 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.68708806
  Ewald energy   TEWEN  =        56.02712206
  -Hartree energ DENC   =      -308.28912301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.84680556
  PAW double counting   =       570.29438836     -571.84309882
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       -97.13725345
  atomic energy  EATOM  =       301.91090041
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49157502 eV

  energy without entropy =      -19.50317083  energy(sigma->0) =      -19.49544029


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -42.9086       2 -42.9084       3 -42.9086       4 -72.5499



 E-fermi :  -5.7167     XC(G=0):  -1.6111     alpha+bet : -0.5051

 Fermi energy:        -5.7167150664

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8488      2.00000
      2     -10.9195      2.00000
      3     -10.9153      2.00000
      4      -5.8851      2.00000
      5      -1.1101     -0.00000
      6       1.5292      0.00000
      7       1.6901      0.00000
      8       1.7911      0.00000


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


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

 pseudopotential strength for first ion, spin component:           1
 -2.360  -4.070   0.001   0.001   0.002
 -4.070  -6.934   0.003   0.002   0.006
  0.001   0.003  -0.330   0.001   0.003
  0.001   0.002   0.001  -0.331   0.002
  0.002   0.006   0.003   0.002  -0.327
 total augmentation occupancy for first ion, spin component:           1
  3.852  -0.774  -0.269  -0.213  -0.466
 -0.774   0.182   0.055   0.047   0.095
 -0.269   0.055   0.030   0.011   0.027
 -0.213   0.047   0.011   0.036   0.020
 -0.466   0.095   0.027   0.020   0.062


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


    CHARGE:  cpu time    0.0103: real time    0.0103
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.0082: real time    0.0082
    STRESS:  cpu time    0.0634: real time    0.0634
    FORCOR:  cpu time    0.1105: real time    0.1105
    FORHAR:  cpu time    0.0356: real time    0.0356
    MIXING:  cpu time    0.0060: 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      71.34783    42.92980   -58.25054     0.00000     0.04227    -0.00000
  Hartree   133.83384   107.38982    67.05637    -0.00000     0.02863    -0.00000
  E(xc)     -30.76072   -30.76163   -31.00750    -0.00000    -0.00009    -0.00000
  Local    -274.84963  -219.97743   -99.07542    -0.00000    -0.06496     0.00000
  n-local   -21.81318   -21.79499   -23.79242    -0.00000     0.00263    -0.00000
  augment     1.18820     1.18731     1.76450    -0.00000    -0.00068     0.00000
  Kinetic   119.74033   119.64872   141.80264    -0.00000    -0.01841     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.62625    -0.69131    -0.81527     0.00000    -0.01060     0.00000
  in kB      -2.98620    -3.29645    -3.88753     0.00000    -0.05055     0.00000
  external pressure =       -3.39 kB  Pullay stress =        0.00 kB


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

  length of vectors
     6.000000000  7.000000000  8.000000000     0.166666667  0.142857143  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.552E+02 -.325E+02 -.238E+02   0.609E+02 0.358E+02 0.263E+02   -.572E+01 -.330E+01 -.252E+01   -.169E-05 -.353E-03 0.241E-03
   0.148E-13 0.648E+02 -.238E+02   0.893E-15 -.715E+02 0.263E+02   0.000E+00 0.661E+01 -.251E+01   0.962E-15 0.395E-03 0.581E-04
   0.552E+02 -.325E+02 -.238E+02   -.609E+02 0.358E+02 0.263E+02   0.572E+01 -.330E+01 -.252E+01   0.169E-05 -.353E-03 0.241E-03
   0.106E-12 0.839E-01 0.494E+02   0.722E-14 -.773E-01 -.789E+02   0.000E+00 0.814E-02 0.295E+02   0.111E-13 -.365E-02 -.117E-02
 -----------------------------------------------------------------------------------------------
   0.563E-13 -.115E-01 -.220E+02   0.114E-15 -.355E-14 -.142E-13   0.000E+00 0.159E-01 0.220E+02   0.124E-13 -.396E-02 -.631E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81857      3.97220      4.39332         0.001712      0.002752     -0.005775
      3.00000      2.55489      4.39306         0.000000     -0.016445      0.000079
      2.18143      3.97220      4.39332        -0.001712      0.002752     -0.005775
      3.00000      3.50000      4.00000        -0.000000      0.010941      0.011470
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000532      0.000757


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.49157502 eV

  energy  without entropy=      -19.50317083  energy(sigma->0) =      -19.49544029



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


    POTLOK:  cpu time    0.1235: real time    0.1235


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


 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):     0.000000    0.000000

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

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.024687    0.000000
 NEB: distance to prev, next image, angle between     0.000000    0.000000   90.000000
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

 stress matrix after NEB project (eV)
     -0.62625      0.00000      0.00000
      0.00000     -0.69131     -0.01060
      0.00000     -0.01060     -0.81527
  FORCES: max atom, RMS     0.016446    0.012343
  FORCE total and by dimension    0.024687    0.016445
  Stress total and by dimension    1.238950    0.815273
 OPT: skip step - force has converged


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    3.1473: real time    3.1507
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    65462. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1166. kBytes
   fftplans  :      12060. kBytes
   grid      :      21444. kBytes
   one-center:         12. kBytes
   wavefun   :        780. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.972
                            User time (sec):        3.659
                          System time (sec):        0.313
                         Elapsed time (sec):        3.972
  
                   Maximum memory used (kb):      119340.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        78250
                          Major page faults:           22
                 Voluntary context switches:         1274
