 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.08.21  16:14:32
 running on    1 nodes
 each image running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_GGA Al 05Jan2001                   
 POTCAR:   PAW_GGA Al 05Jan2001                   
   VRHFIN =Al: s2p1                                                             
   LEXCH  = 91                                                                  
   EATOM  =    53.6910 eV,    3.9462 Ry                                         
                                                                                
   TITEL  = PAW_GGA Al 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   26.982; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.437; ENMIN  =  180.327 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  291.052                                                            
   DEXC   =    -.017                                                            
   RMAX   =    2.974    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.966    core radius for depl-charge                             
   QCUT   =   -4.204; QGAM   =    8.408    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1  1.000     23  1.900                                                     
     2   .000      7  1.900                                                     
  local pseudopotential read in
  partial core-charges 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_GGA Al 05Jan2001                   :
 energy of atom  1       EATOM=  -53.6910
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
 
 
 POSCAR: Al3                                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        7
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP QUASI-newton optimizer
 CHAIN: Read ICHAIN            0
 CHAIN: Running the NEB
 NEB:          SPRING     -5.000000
 NEB:          LCLIMB      T
 NEB:     LTANGENTOLD      F
 NEB:           LDNEB      F
 NEB:        LDNEBORG      F
 NEB:          EFIRST      0.000000
 NEB:           ELAST      0.000000
 
 POSCAR: Al3                                     
  positions in direct lattice
  No initial velocities read in
 
 POSCAR: Al3                                     
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.250  0.250  0.000-   2 2.22   3 2.22   2 2.22   3 2.22   2 3.23   2 3.23   3 3.23   3 3.23
                             2 3.23   2 3.23   3 3.23   3 3.23
   2  0.973  0.527  0.500-   3 2.20   1 2.22   1 2.22   3 2.49   3 2.49   3 2.75   1 3.23   1 3.23
                             1 3.23   1 3.23
   3  0.527  0.973  0.500-   2 2.20   1 2.22   1 2.22   2 2.49   2 2.49   2 2.75   1 3.23   1 3.23
                             1 3.23   1 3.23
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.5000000000
  
  Lattice vectors:
  
 A1 = (   3.5000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.5000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.5000000000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

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


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


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

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

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


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

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      4.000000
 -0.250000  0.250000  0.250000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.071429  0.071429  0.071429      4.000000
 -0.071429  0.071429  0.071429      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12747
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               3
 NGX,Y,Z   is equivalent  to a cutoff of  11.40, 11.40, 11.40 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  22.80, 22.80, 22.80 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    22 NGY =   22 NGZ =   22
 SYSTEM =  unknown system                          
 POSCAR =  Al3                                     

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

 Electronic Relaxation 1
   ENCUT  =  360.7 eV  26.51 Ry    5.15 a.u.   5.42  5.42  5.42*2*pi/ulx,y,z
   ENINI  =  360.7     initial cutoff
   ENAUG  =  291.1 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
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =    191    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    191    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.280E-27a.u.
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
   NELECT =       9.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      14.29        96.44
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.972944  1.838597 12.879534  0.946619
  Thomas-Fermi vector in A             =   2.103283
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

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

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

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



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


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            3
 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  :      360.66
  volume of cell :       42.88
      direct lattice vectors                 reciprocal lattice vectors
     3.500000000  0.000000000  0.000000000     0.285714286  0.000000000  0.000000000
     0.000000000  3.500000000  0.000000000     0.000000000  0.285714286  0.000000000
     0.000000000  0.000000000  3.500000000     0.000000000  0.000000000  0.285714286

  length of vectors
     3.500000000  3.500000000  3.500000000     0.285714286  0.285714286  0.285714286


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.07142857  0.07142857  0.07142857       0.500
  -0.07142857  0.07142857  0.07142857       0.500
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.25000000  0.25000000  0.25000000       0.500
  -0.25000000  0.25000000  0.25000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.25000000  0.25000000  0.00000000
   0.97253600  0.52746400  0.50000000
   0.52746400  0.97253600  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.87500000  0.87500000  0.00000000
   3.40387600  1.84612400  1.75000000
   1.84612400  3.40387600  1.75000000
 


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


 k-point  1 :  0.25000.25000.2500  plane waves:     675
 k-point  2 :  -.25000.25000.2500  plane waves:     675

 maximum and minimum number of plane-waves per node :     675    675

 maximum number of plane-waves:     675
 maximal index in each direction: 
   IXMAX=  5   IYMAX=  5   IZMAX=  5
   IXMIN= -5   IYMIN= -5   IZMIN= -5

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

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


 total amount of memory used by VASP on root node  40239. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      118. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:        9. kBytes
   wavefun   :      178. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 11
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   1331 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    9.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        12188 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.506
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

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


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


    POTLOK:  cpu time    0.67: real time    0.50
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.76: real time    0.21
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    0.74

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9316908E+01  (-0.2645065E+03)
 number of electron    9.0000000 magnetization 
 augmentation part     9.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.63441899
  -1/2 Hartree   DENC   =        -1.99746987
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.37261781
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =        -0.02102256
  eigenvalues    EBANDS =        54.64597512
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         9.31690805 eV

  energy without entropy =        9.33793060  energy(sigma->0) =        9.32391556


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




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


     EDDAV:  cpu time    0.95: real time    0.24
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.24

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1658982E+02  (-0.1654049E+02)
 number of electron    9.0000000 magnetization 
 augmentation part     9.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.63441899
  -1/2 Hartree   DENC   =        -1.99746987
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.37261781
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =         0.00853558
  eigenvalues    EBANDS =        38.02659261
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.27291632 eV

  energy without entropy =       -7.28145190  energy(sigma->0) =       -7.27576152


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




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


     EDDAV:  cpu time    0.79: real time    0.20
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.80: real time    0.20

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1189909E+00  (-0.1191211E+00)
 number of electron    9.0000000 magnetization 
 augmentation part     9.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.63441899
  -1/2 Hartree   DENC   =        -1.99746987
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.37261781
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =         0.01221404
  eigenvalues    EBANDS =        37.90392324
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.39190724 eV

  energy without entropy =       -7.40412128  energy(sigma->0) =       -7.39597859


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




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


     EDDAV:  cpu time    0.77: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.78: real time    0.20

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.9515043E-04  (-0.9515227E-04)
 number of electron    9.0000000 magnetization 
 augmentation part     9.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.63441899
  -1/2 Hartree   DENC   =        -1.99746987
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.37261781
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =         0.01222895
  eigenvalues    EBANDS =        37.90381318
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.39200239 eV

  energy without entropy =       -7.40423134  energy(sigma->0) =       -7.39607871


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




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


     EDDAV:  cpu time    0.60: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.79: real time    0.20

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6098105E-08  (-0.6954880E-08)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1394844 magnetization 

 Broyden mixing:
  rms(total) = 0.28164E+00    rms(broyden)= 0.28164E+00
  rms(prec ) = 0.80926E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.63441899
  -1/2 Hartree   DENC   =        -1.99746987
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.37261781
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =         0.01222895
  eigenvalues    EBANDS =        37.90381317
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.39200240 eV

  energy without entropy =       -7.40423135  energy(sigma->0) =       -7.39607871


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




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


    POTLOK:  cpu time    0.31: real time    0.27
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.73: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    0.54

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.2341453E+00  (-0.2605620E-01)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1383726 magnetization 

 Broyden mixing:
  rms(total) = 0.16305E+00    rms(broyden)= 0.16305E+00
  rms(prec ) = 0.43813E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2817
  2.2817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.63441899
  -1/2 Hartree   DENC   =        -2.75636553
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.15241318
  PAW double counting   =       110.85061741      -14.87581849
  entropy T*S    EENTRO =         0.02107325
  eigenvalues    EBANDS =        38.85283078
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.15785710 eV

  energy without entropy =       -7.17893035  energy(sigma->0) =       -7.16488151


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




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


    POTLOK:  cpu time    0.31: real time    0.28
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.73: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    0.54

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.8587370E-01  (-0.2203920E-01)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1379237 magnetization 

 Broyden mixing:
  rms(total) = 0.32087E-01    rms(broyden)= 0.32087E-01
  rms(prec ) = 0.83672E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9721
  2.3535  1.5906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.63441899
  -1/2 Hartree   DENC   =        -3.76205326
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.84010592
  PAW double counting   =       116.00405562      -20.28131695
  entropy T*S    EENTRO =         0.02304590
  eigenvalues    EBANDS =        39.88217255
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.07198340 eV

  energy without entropy =       -7.09502930  energy(sigma->0) =       -7.07966536


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




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


    POTLOK:  cpu time    0.34: real time    0.28
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    0.50

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1361599E-02  (-0.1056085E-02)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1384347 magnetization 

 Broyden mixing:
  rms(total) = 0.76272E-02    rms(broyden)= 0.76272E-02
  rms(prec ) = 0.19548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9482
  2.6551  1.5169  1.6727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.63441899
  -1/2 Hartree   DENC   =        -3.83570521
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.77567102
  PAW double counting   =       116.65369865      -20.96649725
  entropy T*S    EENTRO =         0.02136585
  eigenvalues    EBANDS =        39.92996852
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.07062180 eV

  energy without entropy =       -7.09198764  energy(sigma->0) =       -7.07774374


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




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


    POTLOK:  cpu time    0.39: real time    0.27
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.65: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.07: real time    0.47

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.1540683E-05  (-0.3511507E-04)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1384347 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.63441899
  -1/2 Hartree   DENC   =        -3.86998644
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.75220499
  PAW double counting   =       116.77390958      -21.09467471
  entropy T*S    EENTRO =         0.02149431
  eigenvalues    EBANDS =        39.94862332
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.07062026 eV

  energy without entropy =       -7.09211457  energy(sigma->0) =       -7.07778503


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.1498       2 -70.2909       3 -70.2909
 
 
 
 E-fermi :  10.2881     XC(G=0): -10.5783     alpha+bet :-17.1703
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.6453      2.00000
      2       5.0729      2.00000
      3       5.2135      2.00000
      4       5.2551      2.00000
      5      10.4875     -0.04954
      6      10.7883     -0.00231
      7      11.4262      0.00000
      8      15.9164      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.6479      2.00000
      2       5.1063      2.00000
      3       5.2088      2.00000
      4       5.3095      2.00000
      5      10.0865      2.05191
      6      10.9275     -0.00006
      7      11.3442      0.00000
      8      15.8434      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
  8.531  -0.010   0.000   0.000   0.000   0.000   0.000   0.000
 -0.010   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.045   0.000  -0.001  -0.035   0.000   0.000
  0.000   0.000   0.000   2.047   0.000   0.000  -0.035   0.000
  0.000   0.000  -0.001   0.000   2.045   0.000   0.000  -0.035
  0.000   0.000  -0.035   0.000   0.000  -0.010   0.000   0.000
  0.000   0.000   0.000  -0.035   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.035   0.000   0.000  -0.010
 total augmentation occupancy for first ion, spin component:           1
  1.661  -0.827   0.000   0.000   0.000   0.000   0.000   0.000
 -0.827   0.858   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.953   0.000  -0.487  -0.187   0.000   0.070
  0.000   0.000   0.000   1.451   0.000   0.000  -0.317   0.000
  0.000   0.000  -0.487   0.000   0.953   0.070   0.000  -0.187
  0.000   0.000  -0.187   0.000   0.070   0.045   0.000  -0.015
  0.000   0.000   0.000  -0.317   0.000   0.000   0.085   0.000
  0.000   0.000   0.070   0.000  -0.187  -0.015   0.000   0.045


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -7.070620 eV

  energy  without entropy=       -7.092115  energy(sigma->0) =       -7.077785
 
    CHARGE:  cpu time    0.14: real time    0.04
    FORLOC:  cpu time    0.04: real time    0.01
    FORNL :  cpu time    0.08: real time    0.08
    STRESS:  cpu time    0.41: real time    0.17
    FORCOR:  cpu time    0.28: real time    0.28
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.53452    -0.53452    -0.53452
  Ewald     -75.17160   -75.17160   -71.29132   -14.55419     0.00000     0.00000
  Hartree     1.70718     1.70718     0.44504    -0.14517     0.00000     0.00000
  E(xc)     -28.67192   -28.67192   -28.97510     0.60833     0.00000     0.00000
  Local      -5.52095    -5.52095    -6.73620    16.35697     0.00000     0.00000
  n-local    73.88962    73.88955    77.41171    -7.36708     2.05905    -1.75762
  augment    -3.49093    -3.49093    -3.72726     0.46483     0.00000     0.00000
  Kinetic    52.45889    52.45888    53.20307    -1.98255    -9.28551    -1.89767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      14.66573    14.66573    19.79542    -6.61886     0.00000     0.00000
  in kB     548.03742   548.03742   739.72630  -247.33727     0.00000     0.00000
  external pressure =      611.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       42.88
      direct lattice vectors                 reciprocal lattice vectors
     3.500000000  0.000000000  0.000000000     0.285714286  0.000000000  0.000000000
     0.000000000  3.500000000  0.000000000     0.000000000  0.285714286  0.000000000
     0.000000000  0.000000000  3.500000000     0.000000000  0.000000000  0.285714286

  length of vectors
     3.500000000  3.500000000  3.500000000     0.285714286  0.285714286  0.285714286


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.607E-13 -.177E-13 0.566E-13   -.155E-14 -.666E-15 0.233E-17   0.000E+00 0.000E+00 0.000E+00   0.502E-16 -.119E-16 0.219E-14
   0.411E+01 -.411E+01 0.231E-12   -.509E+01 0.509E+01 -.164E-16   0.342E+00 -.342E+00 0.000E+00   0.451E-03 -.451E-03 -.208E-14
   -.411E+01 0.411E+01 -.216E-13   0.509E+01 -.509E+01 -.267E-16   -.342E+00 0.342E+00 0.000E+00   -.451E-03 0.451E-03 -.208E-14
 -----------------------------------------------------------------------------------------------
   -.751E-13 0.187E-13 0.266E-12   0.000E+00 -.888E-15 -.408E-16   0.000E+00 0.000E+00 0.000E+00   -.767E-16 -.788E-16 -.198E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.87500      0.87500      0.00000         0.000000      0.000000      0.000000
      3.40388      1.84612      1.75000        -0.638515      0.638515      0.000000
      1.84612      3.40388      1.75000         0.638515     -0.638515      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.45: real time    0.29


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     7.070620    7.070620

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

 NEB: forces: par spring, perp REAL, dneb     0.000000    1.277030    0.000000
 NEB: distance to prev, next image, angle between     1.252282    1.252282  162.338268
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     0.902997    0.737294
  FORCE total and by dimension    1.277030    0.638515
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.787E-01   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.05: real time    0.02
     LOOP+:  cpu time   11.18: real time    4.70
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.58: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    0.49

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7609512E-02  (-0.9429034E-01)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1384233 magnetization 

 Broyden mixing:
  rms(total) = 0.37676E-01    rms(broyden)= 0.37676E-01
  rms(prec ) = 0.13739E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.12529995
  -1/2 Hartree   DENC   =        -3.61707062
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.77403901
  PAW double counting   =       116.70124376      -21.01890180
  entropy T*S    EENTRO =         0.02483394
  eigenvalues    EBANDS =        40.19436472
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.07823131 eV

  energy without entropy =       -7.10306525  energy(sigma->0) =       -7.08650929


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




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


    POTLOK:  cpu time    0.31: real time    0.28
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    0.49

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6233910E-02  (-0.3813196E-02)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1392867 magnetization 

 Broyden mixing:
  rms(total) = 0.16345E-01    rms(broyden)= 0.16345E-01
  rms(prec ) = 0.52742E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6752
  1.6752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.12529995
  -1/2 Hartree   DENC   =        -3.57014793
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.77575235
  PAW double counting   =       116.66702557      -20.98263694
  entropy T*S    EENTRO =         0.02598269
  eigenvalues    EBANDS =        40.15219386
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.07199740 eV

  energy without entropy =       -7.09798009  energy(sigma->0) =       -7.08065830


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




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


    POTLOK:  cpu time    0.31: real time    0.28
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.74: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    0.54

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.9104616E-03  (-0.8636419E-03)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1395137 magnetization 

 Broyden mixing:
  rms(total) = 0.35490E-02    rms(broyden)= 0.35490E-02
  rms(prec ) = 0.10170E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4858
  1.4858  1.4858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.12529995
  -1/2 Hartree   DENC   =        -3.54705454
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.77591886
  PAW double counting   =       116.64756846      -20.96235157
  entropy T*S    EENTRO =         0.02557786
  eigenvalues    EBANDS =        40.12975400
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.07108694 eV

  energy without entropy =       -7.09666479  energy(sigma->0) =       -7.07961289


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




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


    POTLOK:  cpu time    0.34: real time    0.28
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.94: real time    0.45

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8445213E-05  (-0.5354092E-04)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1395137 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.12529995
  -1/2 Hartree   DENC   =        -3.54965155
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.77538083
  PAW double counting   =       116.64287555      -20.95761254
  entropy T*S    EENTRO =         0.02566616
  eigenvalues    EBANDS =        40.13167012
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.07109538 eV

  energy without entropy =       -7.09676155  energy(sigma->0) =       -7.07965077


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.1843       2 -70.2748       3 -70.2748
 
 
 
 E-fermi :  10.2984     XC(G=0): -10.5859     alpha+bet :-17.1703
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.6062      2.00000
      2       5.0683      2.00000
      3       5.2295      2.00000
      4       5.3093      2.00000
      5      10.5197     -0.06586
      6      10.7702     -0.00425
      7      11.4136      0.00000
      8      15.8352      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.6085      2.00000
      2       5.0981      2.00000
      3       5.2624      2.00000
      4       5.3331      2.00000
      5      10.0624      2.07027
      6      10.9048     -0.00016
      7      11.3677      0.00000
      8      15.8715      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
  8.527  -0.010   0.000   0.000   0.000   0.000   0.000   0.000
 -0.010   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.042   0.000   0.000  -0.035   0.000   0.000
  0.000   0.000   0.000   2.044   0.000   0.000  -0.035   0.000
  0.000   0.000   0.000   0.000   2.042   0.000   0.000  -0.035
  0.000   0.000  -0.035   0.000   0.000  -0.010   0.000   0.000
  0.000   0.000   0.000  -0.035   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.035   0.000   0.000  -0.010
 total augmentation occupancy for first ion, spin component:           1
  1.647  -0.775   0.000   0.000   0.000   0.000   0.000   0.000
 -0.775   0.818   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.941   0.000  -0.480  -0.186   0.000   0.070
  0.000   0.000   0.000   1.369   0.000   0.000  -0.305   0.000
  0.000   0.000  -0.480   0.000   0.941   0.070   0.000  -0.186
  0.000   0.000  -0.186   0.000   0.070   0.045   0.000  -0.015
  0.000   0.000   0.000  -0.305   0.000   0.000   0.082   0.000
  0.000   0.000   0.070   0.000  -0.186  -0.015   0.000   0.045


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -7.071095 eV

  energy  without entropy=       -7.096762  energy(sigma->0) =       -7.079651
 
    CHARGE:  cpu time    0.14: real time    0.04
    FORLOC:  cpu time    0.04: real time    0.01
    FORNL :  cpu time    0.07: real time    0.07
    STRESS:  cpu time    0.39: real time    0.15
    FORCOR:  cpu time    0.28: real time    0.28
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.53452    -0.53452    -0.53452
  Ewald     -73.66198   -73.66198   -74.80144   -15.65221     0.00000     0.00000
  Hartree     1.74415     1.74415     0.05911    -0.10070     0.00000     0.00000
  E(xc)     -28.68820   -28.68820   -28.84762     0.65334     0.00000     0.00000
  Local      -6.75888    -6.75888    -3.36417    16.67533     0.00000     0.00000
  n-local    74.54631    74.54563    76.24190    -7.89950     2.18222    -1.88242
  augment    -3.55305    -3.55305    -3.67026     0.50973     0.00000     0.00000
  Kinetic    52.68686    52.68672    52.32998    -2.96493    -9.79116    -1.55614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.78029    15.78029    17.41299    -8.77893     0.00000     0.00000
  in kB     589.68676   589.68676   650.69862  -328.05605     0.00000     0.00000
  external pressure =      610.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       42.88
      direct lattice vectors                 reciprocal lattice vectors
     3.500000000  0.000000000  0.000000000     0.285714286  0.000000000  0.000000000
     0.000000000  3.500000000  0.000000000     0.000000000  0.285714286  0.000000000
     0.000000000  0.000000000  3.500000000     0.000000000  0.000000000  0.285714286

  length of vectors
     3.500000000  3.500000000  3.500000000     0.285714286  0.285714286  0.285714286


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.250E-13 -.256E-13 0.556E-13   0.666E-15 0.888E-15 0.100E-14   0.000E+00 -.169E-20 0.000E+00   0.344E-15 -.236E-14 -.106E-13
   0.136E+01 -.136E+01 0.236E-12   -.285E+01 0.285E+01 -.514E-15   0.216E+01 -.216E+01 0.000E+00   0.528E-02 -.528E-02 0.108E-13
   -.136E+01 0.136E+01 -.115E-13   0.285E+01 -.285E+01 -.527E-15   -.216E+01 0.216E+01 0.000E+00   -.528E-02 0.528E-02 0.104E-13
 -----------------------------------------------------------------------------------------------
   -.134E-12 -.239E-12 0.280E-12   0.888E-15 0.888E-15 -.408E-16   0.000E+00 0.000E+00 0.000E+00   0.138E-15 -.124E-14 0.105E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.87500      0.87500      0.00000         0.000000      0.000000      0.000000
      3.37307      1.87693      1.75000         0.677861     -0.677861      0.000000
      1.87693      3.37307      1.75000        -0.677861      0.677861      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force =-0.2423969E-02[-0.835E-01, 0.787E-01]  d Energy = 0.4751264E-03-0.290E-02
 d Force = 0.4890543E+00[ 0.351E+00, 0.627E+00]  d Ewald  = 0.4908810E+00-0.183E-02


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


    POTLOK:  cpu time    0.39: real time    0.29


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     7.071095    7.071095

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

 NEB: forces: par spring, perp REAL, dneb     0.000000    1.355721    0.000000
 NEB: distance to prev, next image, angle between     1.263207    1.263207  156.813683
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     0.958640    0.782726
  FORCE total and by dimension    1.355721    0.677861
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.887E-01   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4851
 eigenvalue spectrum of G is  0.4851


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.08: real time    0.03
     LOOP+:  cpu time    6.11: real time    3.04
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.43: real time    0.27
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    0.49

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2179655E-01  (-0.2526538E-01)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1395204 magnetization 

 Broyden mixing:
  rms(total) = 0.19472E-01    rms(broyden)= 0.19472E-01
  rms(prec ) = 0.71072E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.90701346
  -1/2 Hartree   DENC   =        -3.65985817
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76443809
  PAW double counting   =       116.63466004      -20.94919134
  entropy T*S    EENTRO =         0.02288255
  eigenvalues    EBANDS =        39.99343733
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.09288348 eV

  energy without entropy =       -7.11576603  energy(sigma->0) =       -7.10051100


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




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


    POTLOK:  cpu time    0.31: real time    0.27
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.41: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.92: real time    0.45

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1616283E-02  (-0.1045543E-02)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1391553 magnetization 

 Broyden mixing:
  rms(total) = 0.80128E-02    rms(broyden)= 0.80128E-02
  rms(prec ) = 0.25791E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6350
  1.6350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.90701346
  -1/2 Hartree   DENC   =        -3.68430201
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76360937
  PAW double counting   =       116.63397186      -20.94877787
  entropy T*S    EENTRO =         0.02365645
  eigenvalues    EBANDS =        40.01816956
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.09126720 eV

  energy without entropy =       -7.11492365  energy(sigma->0) =       -7.09915268


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




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


    POTLOK:  cpu time    0.31: real time    0.27
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.73: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    0.53

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.2081864E-03  (-0.2066841E-03)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390556 magnetization 

 Broyden mixing:
  rms(total) = 0.17974E-02    rms(broyden)= 0.17974E-02
  rms(prec ) = 0.49751E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5311
  1.5311  1.5311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.90701346
  -1/2 Hartree   DENC   =        -3.69987238
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76306360
  PAW double counting   =       116.62941520      -20.94408363
  entropy T*S    EENTRO =         0.02404480
  eigenvalues    EBANDS =        40.03287640
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.09105901 eV

  energy without entropy =       -7.11510381  energy(sigma->0) =       -7.09907395


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




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


    POTLOK:  cpu time    0.34: real time    0.27
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.43: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.80: real time    0.41

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2390345E-05  (-0.1314169E-04)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390556 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.90701346
  -1/2 Hartree   DENC   =        -3.69903932
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76329156
  PAW double counting   =       116.62710843      -20.94160565
  entropy T*S    EENTRO =         0.02395653
  eigenvalues    EBANDS =        40.03218598
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.09106140 eV

  energy without entropy =       -7.11501794  energy(sigma->0) =       -7.09904692


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.1731       2 -70.2835       3 -70.2835
 
 
 
 E-fermi :  10.2899     XC(G=0): -10.5824     alpha+bet :-17.1703
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.6267      2.00000
      2       5.0711      2.00000
      3       5.2200      2.00000
      4       5.2807      2.00000
      5      10.5014     -0.06026
      6      10.7785     -0.00297
      7      11.4215      0.00000
      8      15.8833      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.6292      2.00000
      2       5.1012      2.00000
      3       5.2339      2.00000
      4       5.3217      2.00000
      5      10.0735      2.06332
      6      10.9153     -0.00009
      7      11.3562      0.00000
      8      15.8618      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
  8.529  -0.010   0.000   0.000   0.000   0.000   0.000   0.000
 -0.010   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.043   0.000   0.000  -0.035   0.000   0.000
  0.000   0.000   0.000   2.046   0.000   0.000  -0.035   0.000
  0.000   0.000   0.000   0.000   2.043   0.000   0.000  -0.035
  0.000   0.000  -0.035   0.000   0.000  -0.010   0.000   0.000
  0.000   0.000   0.000  -0.035   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.035   0.000   0.000  -0.010
 total augmentation occupancy for first ion, spin component:           1
  1.652  -0.813   0.000   0.000   0.000   0.000   0.000   0.000
 -0.813   0.854   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.946   0.000  -0.483  -0.186   0.000   0.070
  0.000   0.000   0.000   1.409   0.000   0.000  -0.309   0.000
  0.000   0.000  -0.483   0.000   0.946   0.070   0.000  -0.186
  0.000   0.000  -0.186   0.000   0.070   0.045   0.000  -0.015
  0.000   0.000   0.000  -0.309   0.000   0.000   0.083   0.000
  0.000   0.000   0.070   0.000  -0.186  -0.015   0.000   0.045


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -7.091061 eV

  energy  without entropy=       -7.115018  energy(sigma->0) =       -7.099047
 
    CHARGE:  cpu time    0.13: real time    0.04
    FORLOC:  cpu time    0.04: real time    0.01
    FORNL :  cpu time    0.07: real time    0.07
    STRESS:  cpu time    0.40: real time    0.15
    FORCOR:  cpu time    0.28: real time    0.28
    FORHAR:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.53452    -0.53452    -0.53452
  Ewald     -74.44321   -74.44321   -73.02071   -15.04443     0.00000     0.00000
  Hartree     1.72448     1.72448     0.25260    -0.12508     0.00000     0.00000
  E(xc)     -28.67503   -28.67503   -28.91056     0.63128     0.00000     0.00000
  Local      -6.11192    -6.11192    -5.06898    16.53675     0.00000     0.00000
  n-local    74.17767    74.17785    76.82474    -7.62321     2.12274    -1.82289
  augment    -3.52086    -3.52086    -3.69936     0.48679     0.00000     0.00000
  Kinetic    52.56503    52.56506    52.77359    -2.44054    -9.53335    -1.74220
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.18176    15.18176    18.61680    -7.57844     0.00000     0.00000
  in kB     567.32056   567.32056   695.68318  -283.19546     0.00000     0.00000
  external pressure =      610.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       42.88
      direct lattice vectors                 reciprocal lattice vectors
     3.500000000  0.000000000  0.000000000     0.285714286  0.000000000  0.000000000
     0.000000000  3.500000000  0.000000000     0.000000000  0.285714286  0.000000000
     0.000000000  0.000000000  3.500000000     0.000000000  0.000000000  0.285714286

  length of vectors
     3.500000000  3.500000000  3.500000000     0.285714286  0.285714286  0.285714286


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.626E-13 -.189E-13 0.517E-13   -.888E-15 0.444E-15 -.479E-15   0.000E+00 0.000E+00 0.000E+00   -.654E-15 0.760E-15 -.141E-15
   0.279E+01 -.279E+01 0.269E-12   -.402E+01 0.402E+01 0.229E-15   0.120E+01 -.120E+01 0.000E+00   -.341E-02 0.341E-02 -.152E-15
   -.279E+01 0.279E+01 -.458E-13   0.402E+01 -.402E+01 0.209E-15   -.120E+01 0.120E+01 0.000E+00   0.341E-02 -.341E-02 0.390E-15
 -----------------------------------------------------------------------------------------------
   -.713E-13 0.137E-12 0.274E-12   -.888E-15 0.000E+00 -.408E-16   0.222E-15 0.222E-15 0.000E+00   -.514E-15 0.319E-15 0.967E-16
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.87500      0.87500      0.00000         0.000000      0.000000      0.000000
      3.38893      1.86107      1.75000        -0.034952      0.034952      0.000000
      1.86107      3.38893      1.75000         0.034952     -0.034952      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.2039587E-01[-0.222E-02, 0.430E-01]  d Energy = 0.1996602E-01 0.430E-03
 d Force =-0.2180217E+00[-0.255E+00,-0.181E+00]  d Ewald  =-0.2182865E+00 0.265E-03


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


    POTLOK:  cpu time    0.42: real time    0.29


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     7.091061    7.091061

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

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.069904    0.000000
 NEB: distance to prev, next image, angle between     1.257216    1.257216  159.646564
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     0.049430    0.040359
  FORCE total and by dimension    0.069904    0.034952
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.236E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4613
 eigenvalue spectrum of G is  0.4613


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


    WAVPRE:  cpu time    0.13: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.01
     LOOP+:  cpu time    5.81: real time    2.93
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.43: real time    0.27
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    0.49

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6771452E-04  (-0.7235717E-04)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390180 magnetization 

 Broyden mixing:
  rms(total) = 0.10189E-02    rms(broyden)= 0.10189E-02
  rms(prec ) = 0.37951E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91944734
  -1/2 Hartree   DENC   =        -3.69493235
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76382299
  PAW double counting   =       116.62658588      -20.94099962
  entropy T*S    EENTRO =         0.02413386
  eigenvalues    EBANDS =        40.04071818
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.09112673 eV

  energy without entropy =       -7.11526059  energy(sigma->0) =       -7.09917135


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




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


    POTLOK:  cpu time    0.31: real time    0.27
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.26: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.37

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4881697E-05  (-0.2909180E-05)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390180 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91944734
  -1/2 Hartree   DENC   =        -3.69338352
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76388719
  PAW double counting   =       116.62631544      -20.94069301
  entropy T*S    EENTRO =         0.02409614
  eigenvalues    EBANDS =        40.03923999
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.09112185 eV

  energy without entropy =       -7.11521799  energy(sigma->0) =       -7.09915389


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.1706       2 -70.2838       3 -70.2838
 
 
 
 E-fermi :  10.2903     XC(G=0): -10.5825     alpha+bet :-17.1703
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.6252      2.00000
      2       5.0706      2.00000
      3       5.2207      2.00000
      4       5.2828      2.00000
      5      10.5026     -0.06077
      6      10.7777     -0.00306
      7      11.4214      0.00000
      8      15.8805      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.6277      2.00000
      2       5.1011      2.00000
      3       5.2360      2.00000
      4       5.3221      2.00000
      5      10.0729      2.06392
      6      10.9150     -0.00009
      7      11.3568      0.00000
      8      15.8632      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
  8.529  -0.010   0.000   0.000   0.000   0.000   0.000   0.000
 -0.010   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.043   0.000   0.000  -0.035   0.000   0.000
  0.000   0.000   0.000   2.046   0.000   0.000  -0.035   0.000
  0.000   0.000   0.000   0.000   2.043   0.000   0.000  -0.035
  0.000   0.000  -0.035   0.000   0.000  -0.010   0.000   0.000
  0.000   0.000   0.000  -0.035   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.035   0.000   0.000  -0.010
 total augmentation occupancy for first ion, spin component:           1
  1.652  -0.810   0.000   0.000   0.000   0.000   0.000   0.000
 -0.810   0.851   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.946   0.000  -0.483  -0.186   0.000   0.070
  0.000   0.000   0.000   1.407   0.000   0.000  -0.309   0.000
  0.000   0.000  -0.483   0.000   0.946   0.070   0.000  -0.186
  0.000   0.000  -0.186   0.000   0.070   0.045   0.000  -0.015
  0.000   0.000   0.000  -0.309   0.000   0.000   0.083   0.000
  0.000   0.000   0.070   0.000  -0.186  -0.015   0.000   0.045


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -7.091122 eV

  energy  without entropy=       -7.115218  energy(sigma->0) =       -7.099154
 
    CHARGE:  cpu time    0.13: real time    0.04
    FORLOC:  cpu time    0.04: real time    0.01
    FORNL :  cpu time    0.07: real time    0.07
    STRESS:  cpu time    0.40: real time    0.15
    FORCOR:  cpu time    0.28: real time    0.28
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.53452    -0.53452    -0.53452
  Ewald     -74.40510   -74.40510   -73.10935   -15.07215     0.00000     0.00000
  Hartree     1.72658     1.72658     0.23824    -0.12351     0.00000     0.00000
  E(xc)     -28.67608   -28.67608   -28.90665     0.63205     0.00000     0.00000
  Local      -6.15090    -6.15090    -4.96318    16.54046     0.00000     0.00000
  n-local    74.19408    74.19405    76.78806    -7.63495     2.12593    -1.82678
  augment    -3.52192    -3.52192    -3.69698     0.48804     0.00000     0.00000
  Kinetic    52.57076    52.57076    52.74806    -2.47251    -9.54984    -1.73052
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.20287    15.20287    18.56367    -7.64257     0.00000     0.00000
  in kB     568.10962   568.10962   693.69776  -285.59181     0.00000     0.00000
  external pressure =      609.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       42.88
      direct lattice vectors                 reciprocal lattice vectors
     3.500000000  0.000000000  0.000000000     0.285714286  0.000000000  0.000000000
     0.000000000  3.500000000  0.000000000     0.000000000  0.285714286  0.000000000
     0.000000000  0.000000000  3.500000000     0.000000000  0.000000000  0.285714286

  length of vectors
     3.500000000  3.500000000  3.500000000     0.285714286  0.285714286  0.285714286


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.303E-13 -.197E-13 0.415E-13   0.222E-14 0.178E-14 0.117E-14   0.000E+00 0.000E+00 0.000E+00   -.393E-14 0.347E-14 0.139E-13
   0.270E+01 -.270E+01 -.103E-12   -.397E+01 0.397E+01 -.616E-15   0.126E+01 -.126E+01 0.000E+00   0.262E-02 -.262E-02 -.139E-13
   -.270E+01 0.270E+01 -.134E-12   0.397E+01 -.397E+01 -.590E-15   -.126E+01 0.126E+01 0.000E+00   -.262E-02 0.262E-02 -.153E-13
 -----------------------------------------------------------------------------------------------
   -.202E-13 0.146E-12 -.195E-12   0.444E-15 0.000E+00 -.408E-16   0.000E+00 0.000E+00 0.000E+00   -.237E-14 0.191E-14 -.153E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.87500      0.87500      0.00000         0.000000      0.000000      0.000000
      3.38816      1.86184      1.75000        -0.004279      0.004279      0.000000
      1.86184      3.38816      1.75000         0.004279     -0.004279      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.6102620E-04[ 0.133E-04, 0.109E-03]  d Energy = 0.6044248E-04 0.584E-06
 d Force = 0.1243385E-01[ 0.123E-01, 0.125E-01]  d Ewald  = 0.1243388E-01-0.294E-07


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


    POTLOK:  cpu time    0.29: real time    0.29


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     7.091122    7.091122

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

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.008557    0.000000
 NEB: distance to prev, next image, angle between     1.257492    1.257492  159.507039
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     0.006051    0.004941
  FORCE total and by dimension    0.008557    0.004279
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.353E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5256
 eigenvalue spectrum of G is  0.5256


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    3.17: real time    1.82
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  40239. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      118. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:        9. kBytes
   wavefun   :      178. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       27.093
                            User time (sec):       26.808
                          System time (sec):        0.285
                         Elapsed time (sec):       13.074
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        37646
                          Major page faults:            0
                 Voluntary context switches:          430
