 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.08.21  16:13:16
 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 2.14   3 2.14   2 2.14   3 2.14   2 3.27   2 3.27   3 3.27   3 3.27
                             2 3.27   2 3.27   3 3.27   3 3.27
   2  0.000  0.500  0.500-   1 2.14   1 2.14   3 2.47   3 2.47   3 2.47   3 2.47   1 3.27   1 3.27
                             1 3.27   1 3.27
   3  0.500  0.000  0.500-   1 2.14   1 2.14   2 2.47   2 2.47   2 2.47   2 2.47   1 3.27   1 3.27
                             1 3.27   1 3.27
 
  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      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 =      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                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.25000000  0.25000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.87500000  0.87500000  0.00000000
   0.00000000  1.75000000  1.75000000
   1.75000000  0.00000000  1.75000000
 


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


 k-point  1 :  0.00000.00000.0000  plane waves:     691

 maximum and minimum number of plane-waves per node :     691    691

 maximum number of plane-waves:     691
 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  40111. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :       77. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:        9. kBytes
   wavefun   :       91. 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        12149 (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    0.66: real time    0.49
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.36: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    0.63

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1849216E+02  (-0.2688354E+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  =      -218.45845743
  -1/2 Hartree   DENC   =        -2.84173880
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.34889983
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =        -0.05641872
  eigenvalues    EBANDS =        61.50121318
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        18.49216055 eV

  energy without entropy =       18.54857927  energy(sigma->0) =       18.51096679


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




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


     EDDAV:  cpu time    0.36: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.56: real time    0.18

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1362464E+02  (-0.1363622E+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  =      -218.45845743
  -1/2 Hartree   DENC   =        -2.84173880
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.34889983
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =        -0.03405930
  eigenvalues    EBANDS =        47.85420918
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.86751597 eV

  energy without entropy =        4.90157527  energy(sigma->0) =        4.87886907


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




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


     EDDAV:  cpu time    0.53: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.54: real time    0.14

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2924112E+00  (-0.2856386E+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  =      -218.45845743
  -1/2 Hartree   DENC   =        -2.84173880
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.34889983
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =        -0.06281216
  eigenvalues    EBANDS =        47.59055089
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.57510482 eV

  energy without entropy =        4.63791698  energy(sigma->0) =        4.59604220


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




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


     EDDAV:  cpu time    0.30: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.31: real time    0.08

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3073135E-03  (-0.3072964E-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  =      -218.45845743
  -1/2 Hartree   DENC   =        -2.84173880
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.34889983
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =        -0.06284716
  eigenvalues    EBANDS =        47.59027857
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.57479750 eV

  energy without entropy =        4.63764466  energy(sigma->0) =        4.59574656


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




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


     EDDAV:  cpu time    0.38: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.53: real time    0.14

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9664632E-07  (-0.9692813E-07)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0869038 magnetization 

 Broyden mixing:
  rms(total) = 0.50217E+00    rms(broyden)= 0.50216E+00
  rms(prec ) = 0.14650E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -218.45845743
  -1/2 Hartree   DENC   =        -2.84173880
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.34889983
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =        -0.06284717
  eigenvalues    EBANDS =        47.59027849
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.57479741 eV

  energy without entropy =        4.63764458  energy(sigma->0) =        4.59574646


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




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


    POTLOK:  cpu time    0.28: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.20: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.38

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6414662E+00  (-0.1392841E+00)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0842105 magnetization 

 Broyden mixing:
  rms(total) = 0.27636E+00    rms(broyden)= 0.27635E+00
  rms(prec ) = 0.72642E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7528
  1.7528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -218.45845743
  -1/2 Hartree   DENC   =        -4.46736573
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.03172771
  PAW double counting   =       111.60300381      -15.68904250
  entropy T*S    EENTRO =        -0.02824187
  eigenvalues    EBANDS =        49.75145736
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         5.21626358 eV

  energy without entropy =        5.24450545  energy(sigma->0) =        5.22567754


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




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


    POTLOK:  cpu time    0.31: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.37

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9084022E-01  (-0.4823510E-01)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0861294 magnetization 

 Broyden mixing:
  rms(total) = 0.10897E+00    rms(broyden)= 0.10897E+00
  rms(prec ) = 0.26370E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6922
  2.2574  1.1270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -218.45845743
  -1/2 Hartree   DENC   =        -5.94578989
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.67568952
  PAW double counting   =       116.15514341      -20.49596250
  entropy T*S    EENTRO =        -0.03582332
  eigenvalues    EBANDS =        51.22704538
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         5.30710380 eV

  energy without entropy =        5.34292712  energy(sigma->0) =        5.31904490


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




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


    POTLOK:  cpu time    0.32: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.38

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1595616E-01  (-0.2550661E-02)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0845230 magnetization 

 Broyden mixing:
  rms(total) = 0.39864E-01    rms(broyden)= 0.39864E-01
  rms(prec ) = 0.95948E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6329
  2.6010  0.9449  1.3527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -218.45845743
  -1/2 Hartree   DENC   =        -6.44731169
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.49980316
  PAW double counting   =       117.95126318      -22.39666425
  entropy T*S    EENTRO =        -0.03134055
  eigenvalues    EBANDS =        51.63682389
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         5.29114764 eV

  energy without entropy =        5.32248819  energy(sigma->0) =        5.30159449


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




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


    POTLOK:  cpu time    0.37: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.74: real time    0.36

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6959366E-02  (-0.4814275E-03)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0843207 magnetization 

 Broyden mixing:
  rms(total) = 0.84575E-02    rms(broyden)= 0.84574E-02
  rms(prec ) = 0.22474E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7494
  2.7590  0.9742  1.3031  1.9613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -218.45845743
  -1/2 Hartree   DENC   =        -6.66647269
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.40506255
  PAW double counting   =       118.55052334      -23.03360950
  entropy T*S    EENTRO =        -0.03070068
  eigenvalues    EBANDS =        51.79133012
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         5.28418827 eV

  energy without entropy =        5.31488895  energy(sigma->0) =        5.29442183


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.77: real time    0.37

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3210025E-03  (-0.8653404E-04)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0845266 magnetization 

 Broyden mixing:
  rms(total) = 0.15461E-02    rms(broyden)= 0.15460E-02
  rms(prec ) = 0.38685E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6498
  2.7539  2.1355  0.9213  1.2381  1.2002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -218.45845743
  -1/2 Hartree   DENC   =        -6.67056873
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.39058560
  PAW double counting   =       118.33684825      -22.81110106
  entropy T*S    EENTRO =        -0.03071246
  eigenvalues    EBANDS =        51.77180666
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         5.28386727 eV

  energy without entropy =        5.31457974  energy(sigma->0) =        5.29410476


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




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


    POTLOK:  cpu time    0.29: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.12: real time    0.04
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.55: real time    0.35

 eigenvalue-minimisations  :     8
 total energy-change (2. order) : 0.1327222E-05  (-0.1602714E-05)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0845266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -218.45845743
  -1/2 Hartree   DENC   =        -6.66647878
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.39157098
  PAW double counting   =       118.29611815      -22.76832642
  entropy T*S    EENTRO =        -0.03077011
  eigenvalues    EBANDS =        51.76671652
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         5.28386860 eV

  energy without entropy =        5.31463871  energy(sigma->0) =        5.29412530


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1592       2 -69.4766       3 -69.4766
 
 
 
 E-fermi :   8.8297     XC(G=0): -10.4355     alpha+bet :-17.1703
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.7767      2.00000
      2       7.4699      2.00000
      3       8.1862      2.00005
      4       8.5938      2.07025
      5       8.8379      0.93021
      6       9.3921     -0.00051
      7       9.9771      0.00000
      8      16.6740      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
  8.556  -0.008   0.000   0.000   0.000   0.000   0.000   0.000
 -0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.039   0.000  -0.001  -0.031   0.000   0.000
  0.000   0.000   0.000   2.039   0.000   0.000  -0.032   0.000
  0.000   0.000  -0.001   0.000   2.039   0.000   0.000  -0.031
  0.000   0.000  -0.031   0.000   0.000  -0.011   0.000   0.000
  0.000   0.000   0.000  -0.032   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.031   0.000   0.000  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.297  -0.799   0.000   0.000   0.000   0.000   0.000   0.000
 -0.799   1.403   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.627   0.000  -0.628  -0.045   0.000   0.045
  0.000   0.000   0.000   2.459   0.000   0.000  -0.342   0.000
  0.000   0.000  -0.628   0.000   0.627   0.045   0.000  -0.045
  0.000   0.000  -0.045   0.000   0.045   0.003   0.000  -0.003
  0.000   0.000   0.000  -0.342   0.000   0.000   0.048   0.000
  0.000   0.000   0.045   0.000  -0.045  -0.003   0.000   0.003


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         5.283869 eV

  energy  without entropy=        5.314639  energy(sigma->0) =        5.294125
 
    CHARGE:  cpu time    0.11: real time    0.03
    FORLOC:  cpu time    0.04: real time    0.01
    FORNL :  cpu time    0.08: real time    0.07
    STRESS:  cpu time    0.35: real time    0.14
    FORCOR:  cpu time    0.29: real time    0.29
    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     -79.74322   -79.74322   -58.97212   -13.35657     0.00000     0.00000
  Hartree     2.50118     2.50118     1.66624    -0.38808     0.00000     0.00000
  E(xc)     -28.86522   -28.86522   -30.40170     0.36268     0.00000     0.00000
  Local      -0.42175    -0.42175   -24.64876    12.58964     0.00000     0.00000
  n-local    66.80890    66.80890    84.61956    -4.51731    -0.00003     0.00003
  augment    -2.02555    -2.02555    -2.43978     0.34968     0.00000     0.00000
  Kinetic    66.52098    66.52098    57.66980    -0.00011     0.00000     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      24.24080    24.24080    26.95872    -4.96007     0.00000     0.00000
  in kB     905.84393   905.84393  1007.40885  -185.35066     0.00000     0.00000
  external pressure =      939.70 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
 -----------------------------------------------------------------------------------------------
   -.333E-13 -.247E-13 0.790E-13   -.822E-14 -.244E-14 -.160E-14   0.000E+00 0.000E+00 0.000E+00   -.936E-15 -.313E-15 0.395E-15
   0.122E+02 -.122E+02 -.246E-14   -.113E+02 0.113E+02 0.764E-15   -.411E+01 0.411E+01 0.000E+00   0.282E-03 -.282E-03 -.390E-15
   -.122E+02 0.122E+02 -.125E-12   0.113E+02 -.113E+02 0.796E-15   0.411E+01 -.411E+01 0.000E+00   -.282E-03 0.282E-03 -.338E-15
 -----------------------------------------------------------------------------------------------
   -.481E-13 -.306E-13 -.484E-13   0.000E+00 0.000E+00 -.408E-16   0.000E+00 -.888E-15 0.000E+00   -.111E-14 -.414E-15 -.332E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.87500      0.87500      0.00000         0.000000      0.000000      0.000000
      0.00000      1.75000      1.75000        -3.159425      3.159425      0.000000
      1.75000      0.00000      1.75000         3.159425     -3.159425      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.40: real time    0.30


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


 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):     5.283869    5.283869

 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    6.318850    0.000000
 NEB: distance to prev, next image, angle between     1.237437    1.237437  179.999999
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     4.468102    3.648190
  FORCE total and by dimension    6.318850    3.159425
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.193E+01   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.00
     LOOP+:  cpu time    8.65: real time    4.43
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.76: real time    0.36

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6404611E+00  (-0.2378200E+01)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1056116 magnetization 

 Broyden mixing:
  rms(total) = 0.27163E+00    rms(broyden)= 0.27163E+00
  rms(prec ) = 0.91776E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.31462882
  -1/2 Hartree   DENC   =        -4.91930632
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.48752689
  PAW double counting   =       118.27000512      -22.74098270
  entropy T*S    EENTRO =        -0.02404562
  eigenvalues    EBANDS =        53.32325371
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.64340612 eV

  energy without entropy =        4.66745175  energy(sigma->0) =        4.65142133


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




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


    POTLOK:  cpu time    0.30: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.37

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2781819E+00  (-0.1194726E+00)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1037690 magnetization 

 Broyden mixing:
  rms(total) = 0.96654E-01    rms(broyden)= 0.96653E-01
  rms(prec ) = 0.28513E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4449
  1.4449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.31462882
  -1/2 Hartree   DENC   =        -4.63933507
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.52279114
  PAW double counting   =       118.71867765      -23.20226424
  entropy T*S    EENTRO =        -0.04705875
  eigenvalues    EBANDS =        53.39235069
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.92158798 eV

  energy without entropy =        4.96864673  energy(sigma->0) =        4.93727423


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




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


    POTLOK:  cpu time    0.28: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.20: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.38

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1729855E-01  (-0.1988982E-01)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1014932 magnetization 

 Broyden mixing:
  rms(total) = 0.28058E-01    rms(broyden)= 0.28058E-01
  rms(prec ) = 0.72436E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5435
  1.5435  1.5435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.31462882
  -1/2 Hartree   DENC   =        -4.61987027
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.53202915
  PAW double counting   =       118.79262966      -23.27451320
  entropy T*S    EENTRO =        -0.04990404
  eigenvalues    EBANDS =        53.40056470
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.93888653 eV

  energy without entropy =        4.98879057  energy(sigma->0) =        4.95552121


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




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


    POTLOK:  cpu time    0.27: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.71: real time    0.41

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1135410E-02  (-0.1220866E-02)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1003176 magnetization 

 Broyden mixing:
  rms(total) = 0.17275E-01    rms(broyden)= 0.17275E-01
  rms(prec ) = 0.52063E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3318
  1.0784  1.0784  1.8386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.31462882
  -1/2 Hartree   DENC   =        -4.64705214
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.53361862
  PAW double counting   =       118.60314232      -23.07465920
  entropy T*S    EENTRO =        -0.04070376
  eigenvalues    EBANDS =        53.40863370
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.93775112 eV

  energy without entropy =        4.97845488  energy(sigma->0) =        4.95131904


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




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


    POTLOK:  cpu time    0.37: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.73: real time    0.36

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4295199E-03  (-0.3439322E-03)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1006024 magnetization 

 Broyden mixing:
  rms(total) = 0.86093E-02    rms(broyden)= 0.86093E-02
  rms(prec ) = 0.20337E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4742
  2.7514  1.2407  0.9952  0.9096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.31462882
  -1/2 Hartree   DENC   =        -4.64987905
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.53389853
  PAW double counting   =       118.58613181      -23.05649647
  entropy T*S    EENTRO =        -0.04619881
  eigenvalues    EBANDS =        53.41651286
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.93818064 eV

  energy without entropy =        4.98437945  energy(sigma->0) =        4.95358024


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.77: real time    0.36

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1250974E-03  (-0.2543744E-04)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1004749 magnetization 

 Broyden mixing:
  rms(total) = 0.75375E-03    rms(broyden)= 0.75370E-03
  rms(prec ) = 0.22933E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4593
  2.6955  0.9043  1.0797  1.0797  1.5374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.31462882
  -1/2 Hartree   DENC   =        -4.66319613
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.53454653
  PAW double counting   =       118.49680021      -22.96178330
  entropy T*S    EENTRO =        -0.04531753
  eigenvalues    EBANDS =        53.42408999
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.93805554 eV

  energy without entropy =        4.98337307  energy(sigma->0) =        4.95316139


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.11: real time    0.04
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.55: real time    0.31

 eigenvalue-minimisations  :     8
 total energy-change (2. order) : 0.6423838E-06  (-0.1777161E-05)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1004749 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.31462882
  -1/2 Hartree   DENC   =        -4.66153436
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.53474302
  PAW double counting   =       118.50013412      -22.96519950
  entropy T*S    EENTRO =        -0.04504792
  eigenvalues    EBANDS =        53.42243803
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.93805618 eV

  energy without entropy =        4.98310410  energy(sigma->0) =        4.95307216


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.8245       2 -69.3359       3 -69.3359
 
 
 
 E-fermi :   8.9267     XC(G=0): -10.4570     alpha+bet :-17.1703
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.6120      2.00000
      2       7.8906      2.00000
      3       8.2061      2.00000
      4       8.7640      1.98695
      5       8.9247      1.01672
      6       9.4055     -0.00367
      7      10.1596      0.00000
      8      16.9849      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
  8.532  -0.008   0.000   0.000   0.000   0.000   0.000   0.000
 -0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.034   0.000   0.000  -0.032   0.000   0.000
  0.000   0.000   0.000   2.033   0.000   0.000  -0.032   0.000
  0.000   0.000   0.000   0.000   2.034   0.000   0.000  -0.032
  0.000   0.000  -0.032   0.000   0.000  -0.011   0.000   0.000
  0.000   0.000   0.000  -0.032   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.032   0.000   0.000  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.390  -0.643   0.000   0.000   0.000   0.000   0.000   0.000
 -0.643   1.263   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.618   0.000  -0.620  -0.056   0.000   0.057
  0.000   0.000   0.000   1.988   0.000   0.000  -0.292   0.000
  0.000   0.000  -0.620   0.000   0.618   0.057   0.000  -0.056
  0.000   0.000  -0.056   0.000   0.057   0.005   0.000  -0.005
  0.000   0.000   0.000  -0.292   0.000   0.000   0.043   0.000
  0.000   0.000   0.057   0.000  -0.056  -0.005   0.000   0.005


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         4.938056 eV

  energy  without entropy=        4.983104  energy(sigma->0) =        4.953072
 
    CHARGE:  cpu time    0.11: real time    0.03
    FORLOC:  cpu time    0.04: real time    0.01
    FORNL :  cpu time    0.08: real time    0.07
    STRESS:  cpu time    0.33: real time    0.13
    FORCOR:  cpu time    0.26: real time    0.26
    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     -72.38532   -72.38532   -77.54409   -16.81417     0.00000     0.00000
  Hartree     2.54541     2.54541    -0.43026    -0.25384     0.00000     0.00000
  E(xc)     -28.92467   -28.92467   -29.85603     0.59351     0.00000     0.00000
  Local      -5.93957    -5.93957    -7.93876    15.59218     0.00000     0.00000
  n-local    70.83180    70.83180    81.03674    -7.68043     0.00000     0.00000
  augment    -2.50301    -2.50301    -2.70966     0.49740     0.00000     0.00000
  Kinetic    65.19317    65.19317    57.43271    -0.82004     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      28.28329    28.28329    19.45614    -8.88539     0.00000     0.00000
  in kB    1056.90608  1056.90608   727.04811  -332.03430     0.00000     0.00000
  external pressure =      946.95 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
 -----------------------------------------------------------------------------------------------
   -.487E-13 -.176E-13 0.599E-13   0.133E-14 0.244E-14 -.186E-15   0.000E+00 0.000E+00 0.000E+00   -.553E-15 -.231E-15 0.834E-15
   -.887E+00 0.887E+00 0.361E-13   -.841E+00 0.841E+00 0.893E-16   0.459E+01 -.459E+01 0.000E+00   0.177E-02 -.177E-02 -.848E-15
   0.887E+00 -.887E+00 0.265E-13   0.841E+00 -.841E+00 0.554E-16   -.459E+01 0.459E+01 0.000E+00   -.177E-02 0.177E-02 -.828E-15
 -----------------------------------------------------------------------------------------------
   -.462E-13 -.465E-13 0.123E-12   -.444E-15 0.666E-15 -.408E-16   0.888E-15 0.000E+00 0.000E+00   -.300E-15 -.215E-15 -.842E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.87500      0.87500      0.00000         0.000000      0.000000      0.000000
     -0.15242      1.90242      1.75000         2.861226     -2.861226      0.000000
      1.90242     -0.15242      1.75000        -2.861226      2.861226      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.9090246E-01[-0.174E+01, 0.193E+01]  d Energy = 0.3458124E+00-0.255E+00
 d Force = 0.3696152E+01[ 0.513E+00, 0.688E+01]  d Ewald  = 0.3856171E+01-0.160E+00


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


    POTLOK:  cpu time    0.43: real time    0.27


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


 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):     4.938056    4.938056

 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    5.722452    0.000000
 NEB: distance to prev, next image, angle between     1.274432    1.274432  152.321897
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     4.046384    3.303859
  FORCE total and by dimension    5.722452    2.861226
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.158E+01   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5248
 eigenvalue spectrum of G is  0.5248


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    6.33: real time    3.47
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.76: real time    0.36

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3386628E+00  (-0.5296271E+00)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0875083 magnetization 

 Broyden mixing:
  rms(total) = 0.13176E+00    rms(broyden)= 0.13176E+00
  rms(prec ) = 0.44459E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.26970746
  -1/2 Hartree   DENC   =        -5.12732723
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.48499226
  PAW double counting   =       118.50268139      -22.96777374
  entropy T*S    EENTRO =        -0.04205677
  eigenvalues    EBANDS =        52.45193112
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.59939270 eV

  energy without entropy =        4.64144947  energy(sigma->0) =        4.61341162


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




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


    POTLOK:  cpu time    0.30: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.20: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.37

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5713726E-01  (-0.3294793E-01)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0899416 magnetization 

 Broyden mixing:
  rms(total) = 0.40946E-01    rms(broyden)= 0.40946E-01
  rms(prec ) = 0.11336E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2719
  1.2719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.26970746
  -1/2 Hartree   DENC   =        -5.24130079
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.48140121
  PAW double counting   =       118.03323599      -22.48195386
  entropy T*S    EENTRO =        -0.03229746
  eigenvalues    EBANDS =        52.59331710
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.65652996 eV

  energy without entropy =        4.68882742  energy(sigma->0) =        4.66729578


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.20: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.41

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1786280E-02  (-0.2376605E-02)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0906269 magnetization 

 Broyden mixing:
  rms(total) = 0.15098E-01    rms(broyden)= 0.15098E-01
  rms(prec ) = 0.33927E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4534
  1.2375  1.6693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.26970746
  -1/2 Hartree   DENC   =        -5.29299665
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.47914030
  PAW double counting   =       117.87661642      -22.32128844
  entropy T*S    EENTRO =        -0.03389684
  eigenvalues    EBANDS =        52.64209186
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.65831624 eV

  energy without entropy =        4.69221308  energy(sigma->0) =        4.66961518


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




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


    POTLOK:  cpu time    0.34: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.71: real time    0.37

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2299935E-03  (-0.7701895E-04)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0905447 magnetization 

 Broyden mixing:
  rms(total) = 0.66212E-02    rms(broyden)= 0.66212E-02
  rms(prec ) = 0.14078E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6521
  2.6150  1.1707  1.1707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.26970746
  -1/2 Hartree   DENC   =        -5.29078515
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.47924527
  PAW double counting   =       117.84916901      -22.29354599
  entropy T*S    EENTRO =        -0.03506271
  eigenvalues    EBANDS =        52.64062617
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.65808624 eV

  energy without entropy =        4.69314896  energy(sigma->0) =        4.66977381


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




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


    POTLOK:  cpu time    0.37: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.59: real time    0.33

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7751300E-04  (-0.1584091E-04)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0905447 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.26970746
  -1/2 Hartree   DENC   =        -5.29325897
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.47883468
  PAW double counting   =       117.83245805      -22.27652462
  entropy T*S    EENTRO =        -0.03499980
  eigenvalues    EBANDS =        52.64223856
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.65800873 eV

  energy without entropy =        4.69300853  energy(sigma->0) =        4.66967533


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.9863       2 -69.3780       3 -69.3780
 
 
 
 E-fermi :   8.8655     XC(G=0): -10.4531     alpha+bet :-17.1703
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.6841      2.00000
      2       7.7101      2.00000
      3       8.2010      2.00003
      4       8.6637      2.05214
      5       8.8717      0.94799
      6       9.4700     -0.00016
      7      10.0608      0.00000
      8      16.7938      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
  8.543  -0.008   0.000   0.000   0.000   0.000   0.000   0.000
 -0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.037   0.000   0.000  -0.032   0.000   0.000
  0.000   0.000   0.000   2.036   0.000   0.000  -0.032   0.000
  0.000   0.000   0.000   0.000   2.037   0.000   0.000  -0.032
  0.000   0.000  -0.032   0.000   0.000  -0.011   0.000   0.000
  0.000   0.000   0.000  -0.032   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.032   0.000   0.000  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.353  -0.713   0.000   0.000   0.000   0.000   0.000   0.000
 -0.713   1.328   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.610   0.000  -0.610  -0.050   0.000   0.050
  0.000   0.000   0.000   2.214   0.000   0.000  -0.317   0.000
  0.000   0.000  -0.610   0.000   0.610   0.050   0.000  -0.050
  0.000   0.000  -0.050   0.000   0.050   0.004   0.000  -0.004
  0.000   0.000   0.000  -0.317   0.000   0.000   0.045   0.000
  0.000   0.000   0.050   0.000  -0.050  -0.004   0.000   0.004


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         4.658009 eV

  energy  without entropy=        4.693009  energy(sigma->0) =        4.669675
 
    CHARGE:  cpu time    0.11: real time    0.03
    FORLOC:  cpu time    0.04: real time    0.01
    FORNL :  cpu time    0.08: real time    0.07
    STRESS:  cpu time    0.33: real time    0.13
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.05: 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     -75.95159   -75.95159   -69.36664   -14.11535     0.00000     0.00000
  Hartree     2.52849     2.52849     0.23149    -0.30339     0.00000     0.00000
  E(xc)     -28.79623   -28.79623   -30.02138     0.42820     0.00000     0.00000
  Local      -3.18895    -3.18895   -14.36029    13.20735     0.00000     0.00000
  n-local    67.98057    67.98057    81.80517    -5.40084     0.00000     0.00000
  augment    -2.22706    -2.22706    -2.51975     0.38109     0.00000     0.00000
  Kinetic    65.53668    65.53668    57.34003    -0.05257     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      25.34740    25.34740    22.57412    -5.85550     0.00000     0.00000
  in kB     947.19618   947.19618   843.56259  -218.81168     0.00000     0.00000
  external pressure =      912.65 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
 -----------------------------------------------------------------------------------------------
   -.361E-13 -.199E-13 0.683E-13   0.178E-14 -.888E-15 -.429E-15   0.000E+00 0.000E+00 0.000E+00   0.656E-15 -.873E-15 0.117E-14
   0.542E+01 -.542E+01 0.144E-13   -.620E+01 0.620E+01 0.116E-14   0.142E+00 -.142E+00 0.000E+00   0.450E-02 -.450E-02 -.112E-14
   -.542E+01 0.542E+01 0.467E-13   0.620E+01 -.620E+01 -.770E-15   -.142E+00 0.142E+00 0.000E+00   -.450E-02 0.450E-02 -.115E-14
 -----------------------------------------------------------------------------------------------
   -.630E-13 -.193E-13 0.129E-12   0.000E+00 -.888E-15 -.408E-16   0.000E+00 0.000E+00 0.000E+00   0.401E-15 -.660E-15 -.110E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.87500      0.87500      0.00000         0.000000      0.000000      0.000000
     -0.07998      1.82998      1.75000        -0.638244      0.638244      0.000000
      1.82998     -0.07998      1.75000         0.638244     -0.638244      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.3220429E+00[-0.185E+00, 0.829E+00]  d Energy = 0.2800475E+00 0.420E-01
 d Force =-0.1020158E+01[-0.180E+01,-0.244E+00]  d Ewald  =-0.1044921E+01 0.248E-01


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


    POTLOK:  cpu time    0.43: real time    0.27


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


 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):     4.658009    4.658009

 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    1.276489    0.000000
 NEB: distance to prev, next image, angle between     1.247734    1.247734  165.268007
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     0.902614    0.736981
  FORCE total and by dimension    1.276489    0.638244
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.786E-01   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4291
 eigenvalue spectrum of G is  0.4291


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


    WAVPRE:  cpu time    0.08: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.00
     LOOP+:  cpu time    4.91: real time    2.74
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.76: real time    0.36

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2251742E-01  (-0.1809212E-01)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0925883 magnetization 

 Broyden mixing:
  rms(total) = 0.25492E-01    rms(broyden)= 0.25491E-01
  rms(prec ) = 0.86680E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.57357774
  -1/2 Hartree   DENC   =        -5.17093557
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.48681040
  PAW double counting   =       117.84054327      -22.28486319
  entropy T*S    EENTRO =        -0.03477179
  eigenvalues    EBANDS =        52.80934659
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.63556882 eV

  energy without entropy =        4.67034061  energy(sigma->0) =        4.64715942


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




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


    POTLOK:  cpu time    0.30: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.20: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.37

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2269184E-02  (-0.1196852E-02)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0921838 magnetization 

 Broyden mixing:
  rms(total) = 0.76614E-02    rms(broyden)= 0.76613E-02
  rms(prec ) = 0.21732E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2803
  1.2803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.57357774
  -1/2 Hartree   DENC   =        -5.14294166
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.48903520
  PAW double counting   =       117.88965655      -22.33546406
  entropy T*S    EENTRO =        -0.03707545
  eigenvalues    EBANDS =        52.78963791
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.63783801 eV

  energy without entropy =        4.67491346  energy(sigma->0) =        4.65019649


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




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


    POTLOK:  cpu time    0.30: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.53: real time    0.33

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.7588435E-04  (-0.9703740E-04)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0921838 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.57357774
  -1/2 Hartree   DENC   =        -5.13441993
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.48990145
  PAW double counting   =       117.89928599      -22.34501033
  entropy T*S    EENTRO =        -0.03676603
  eigenvalues    EBANDS =        52.78166573
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.63791389 eV

  energy without entropy =        4.67467993  energy(sigma->0) =        4.65016924


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.9570       2 -69.3647       3 -69.3647
 
 
 
 E-fermi :   8.8736     XC(G=0): -10.4548     alpha+bet :-17.1703
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.6704      2.00000
      2       7.7454      2.00000
      3       8.2011      2.00002
      4       8.6797      2.04334
      5       8.8787      0.95685
      6       9.4689     -0.00021
      7      10.0769      0.00000
      8      16.8212      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
  8.541  -0.008   0.000   0.000   0.000   0.000   0.000   0.000
 -0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.036   0.000   0.000  -0.032   0.000   0.000
  0.000   0.000   0.000   2.035   0.000   0.000  -0.032   0.000
  0.000   0.000   0.000   0.000   2.036   0.000   0.000  -0.032
  0.000   0.000  -0.032   0.000   0.000  -0.011   0.000   0.000
  0.000   0.000   0.000  -0.032   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.032   0.000   0.000  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.363  -0.702   0.000   0.000   0.000   0.000   0.000   0.000
 -0.702   1.314   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.610   0.000  -0.611  -0.051   0.000   0.051
  0.000   0.000   0.000   2.169   0.000   0.000  -0.314   0.000
  0.000   0.000  -0.611   0.000   0.610   0.051   0.000  -0.051
  0.000   0.000  -0.051   0.000   0.051   0.004   0.000  -0.004
  0.000   0.000   0.000  -0.314   0.000   0.000   0.045   0.000
  0.000   0.000   0.051   0.000  -0.051  -0.004   0.000   0.004


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         4.637914 eV

  energy  without entropy=        4.674680  energy(sigma->0) =        4.650169
 
    CHARGE:  cpu time    0.11: real time    0.03
    FORLOC:  cpu time    0.04: real time    0.01
    FORNL :  cpu time    0.08: real time    0.07
    STRESS:  cpu time    0.34: real time    0.13
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.05: 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     -75.31364   -75.31364   -70.94641   -14.46752     0.00000     0.00000
  Hartree     2.53270     2.53270     0.07164    -0.29300     0.00000     0.00000
  E(xc)     -28.80568   -28.80568   -29.97808     0.45232     0.00000     0.00000
  Local      -3.67044    -3.67044   -12.99215    13.53834     0.00000     0.00000
  n-local    68.35790    68.35790    81.52586    -5.71951     0.00000     0.00000
  augment    -2.26897    -2.26897    -2.54419     0.39669     0.00000     0.00000
  Kinetic    65.44035    65.44035    57.33119    -0.14614     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      25.73771    25.73771    21.93335    -6.23883     0.00000     0.00000
  in kB     961.78125   961.78125   819.61780  -233.13622     0.00000     0.00000
  external pressure =      914.39 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
 -----------------------------------------------------------------------------------------------
   -.408E-13 -.189E-13 0.671E-13   0.115E-13 0.733E-14 0.147E-15   0.000E+00 0.000E+00 0.000E+00   -.518E-15 -.423E-15 0.249E-14
   0.430E+01 -.430E+01 -.495E-14   -.530E+01 0.530E+01 -.111E-15   0.879E+00 -.879E+00 0.000E+00   -.116E-02 0.116E-02 -.245E-14
   -.430E+01 0.430E+01 0.205E-14   0.530E+01 -.530E+01 -.764E-16   -.879E+00 0.879E+00 0.000E+00   0.116E-02 -.116E-02 -.255E-14
 -----------------------------------------------------------------------------------------------
   -.718E-13 -.105E-12 0.642E-13   0.888E-15 0.000E+00 -.408E-16   0.000E+00 0.222E-15 0.000E+00   -.411E-15 -.354E-15 -.251E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.87500      0.87500      0.00000         0.000000      0.000000      0.000000
     -0.09320      1.84320      1.75000        -0.115797      0.115797      0.000000
      1.84320     -0.09320      1.75000         0.115797     -0.115797      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.1992314E-01[ 0.612E-02, 0.337E-01]  d Energy = 0.2009484E-01-0.172E-03
 d Force = 0.3037555E+00[ 0.280E+00, 0.328E+00]  d Ewald  = 0.3038703E+00-0.115E-03


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


    POTLOK:  cpu time    0.33: real time    0.27


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


 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):     4.637914    4.637914

 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    0.231594    0.000000
 NEB: distance to prev, next image, angle between     1.251396    1.251396  162.868327
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     0.163761    0.133711
  FORCE total and by dimension    0.231594    0.115797
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.259E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5242
 eigenvalue spectrum of G is  0.5242


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


    WAVPRE:  cpu time    0.08: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    3.36: real time    1.98
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.77: real time    0.36

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7303649E-03  (-0.9463792E-03)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0924550 magnetization 

 Broyden mixing:
  rms(total) = 0.63081E-02    rms(broyden)= 0.63080E-02
  rms(prec ) = 0.20174E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.63440163
  -1/2 Hartree   DENC   =        -5.11070515
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.49184511
  PAW double counting   =       117.89227533      -22.33750062
  entropy T*S    EENTRO =        -0.03655915
  eigenvalues    EBANDS =        52.81920632
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.63710764 eV

  energy without entropy =        4.67366679  energy(sigma->0) =        4.64929403


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




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


    POTLOK:  cpu time    0.30: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.20: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.37

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1082122E-03  (-0.6040154E-04)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0923704 magnetization 

 Broyden mixing:
  rms(total) = 0.23691E-02    rms(broyden)= 0.23691E-02
  rms(prec ) = 0.59954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3495
  1.3495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.63440163
  -1/2 Hartree   DENC   =        -5.10524545
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.49229718
  PAW double counting   =       117.90199410      -22.34744604
  entropy T*S    EENTRO =        -0.03712401
  eigenvalues    EBANDS =        52.81509840
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.63721586 eV

  energy without entropy =        4.67433987  energy(sigma->0) =        4.64959053


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




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


    POTLOK:  cpu time    0.30: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.12: real time    0.04
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.45: real time    0.31

 eigenvalue-minimisations  :     8
 total energy-change (2. order) : 0.1352694E-05  (-0.4847837E-05)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.0923704 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.63440163
  -1/2 Hartree   DENC   =        -5.10349909
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.49250548
  PAW double counting   =       117.90303184      -22.34837527
  entropy T*S    EENTRO =        -0.03702334
  eigenvalues    EBANDS =        52.81335251
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         4.63721721 eV

  energy without entropy =        4.67424055  energy(sigma->0) =        4.64955832


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.9519       2 -69.3608       3 -69.3608
 
 
 
 E-fermi :   8.8759     XC(G=0): -10.4550     alpha+bet :-17.1703
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.6674      2.00000
      2       7.7532      2.00000
      3       8.2015      2.00002
      4       8.6831      2.04197
      5       8.8809      0.95824
      6       9.4673     -0.00024
      7      10.0808      0.00000
      8      16.8285      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
  8.541  -0.008   0.000   0.000   0.000   0.000   0.000   0.000
 -0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.036   0.000   0.000  -0.032   0.000   0.000
  0.000   0.000   0.000   2.035   0.000   0.000  -0.032   0.000
  0.000   0.000   0.000   0.000   2.036   0.000   0.000  -0.032
  0.000   0.000  -0.032   0.000   0.000  -0.011   0.000   0.000
  0.000   0.000   0.000  -0.032   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.032   0.000   0.000  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.363  -0.697   0.000   0.000   0.000   0.000   0.000   0.000
 -0.697   1.314   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.609   0.000  -0.610  -0.051   0.000   0.051
  0.000   0.000   0.000   2.162   0.000   0.000  -0.313   0.000
  0.000   0.000  -0.610   0.000   0.609   0.051   0.000  -0.051
  0.000   0.000  -0.051   0.000   0.051   0.004   0.000  -0.004
  0.000   0.000   0.000  -0.313   0.000   0.000   0.045   0.000
  0.000   0.000   0.051   0.000  -0.051  -0.004   0.000   0.004


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         4.637217 eV

  energy  without entropy=        4.674241  energy(sigma->0) =        4.649558
 
    CHARGE:  cpu time    0.11: real time    0.03
    FORLOC:  cpu time    0.04: real time    0.01
    FORNL :  cpu time    0.08: real time    0.07
    STRESS:  cpu time    0.33: real time    0.13
    FORCOR:  cpu time    0.27: real time    0.27
    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     -75.17164   -75.17164   -71.29122   -14.55416     0.00000     0.00000
  Hartree     2.53485     2.53485     0.03421    -0.28941     0.00000     0.00000
  E(xc)     -28.80903   -28.80903   -29.96861     0.45694     0.00000     0.00000
  Local      -3.78931    -3.78931   -12.67339    13.60364     0.00000     0.00000
  n-local    68.45081    68.45081    81.46235    -5.79123     0.00000     0.00000
  augment    -2.27882    -2.27882    -2.54992     0.40016     0.00000     0.00000
  Kinetic    65.41839    65.41839    57.33211    -0.17134     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      25.82072    25.82072    21.81101    -6.34541     0.00000     0.00000
  in kB     964.88329   964.88329   815.04618  -237.11877     0.00000     0.00000
  external pressure =      914.94 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
 -----------------------------------------------------------------------------------------------
   -.416E-13 -.170E-13 0.617E-13   0.466E-14 0.266E-14 -.200E-14   0.000E+00 0.000E+00 0.000E+00   -.231E-14 0.230E-14 -.905E-14
   0.404E+01 -.404E+01 0.135E-14   -.509E+01 0.509E+01 0.101E-14   0.105E+01 -.105E+01 0.000E+00   0.281E-03 -.281E-03 0.871E-14
   -.404E+01 0.404E+01 -.164E-12   0.509E+01 -.509E+01 0.947E-15   -.105E+01 0.105E+01 0.000E+00   -.281E-03 0.281E-03 0.921E-14
 -----------------------------------------------------------------------------------------------
   -.199E-13 0.142E-12 -.101E-12   -.888E-15 -.888E-15 -.408E-16   0.222E-15 0.000E+00 0.000E+00   -.161E-14 0.121E-14 0.887E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.87500      0.87500      0.00000         0.000000      0.000000      0.000000
     -0.09612      1.84612      1.75000         0.001211     -0.001211      0.000000
      1.84612     -0.09612      1.75000        -0.001211      0.001211      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.6710405E-03[-0.142E-04, 0.136E-02]  d Energy = 0.6966844E-03-0.256E-04
 d Force = 0.6082254E-01[ 0.596E-01, 0.620E-01]  d Ewald  = 0.6082389E-01-0.135E-05


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


    POTLOK:  cpu time    0.36: real time    0.30


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


 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):     4.637217    4.637217

 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    0.002422    0.000000
 NEB: distance to prev, next image, angle between     1.252281    1.252281  162.338423
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     0.001712    0.001398
  FORCE total and by dimension    0.002422    0.001211
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.283E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5187
 eigenvalue spectrum of G is  0.5187


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    3.24: real time    1.96
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  40111. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :       77. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:        9. kBytes
   wavefun   :       91. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       27.206
                            User time (sec):       26.936
                          System time (sec):        0.270
                         Elapsed time (sec):       15.133
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        50143
                          Major page faults:            0
                 Voluntary context switches:          571
