 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2011.11.10  10:51:29
 running on    6 nodes
 each image running on    2 nodes
 distr:  one band on    2 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_PBE Al 04Jan2001                   
 POTCAR:   PAW_PBE Al 04Jan2001                   
   VRHFIN =Al: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =    53.5387 eV,    3.9350 Ry                                         
                                                                                
   TITEL  = PAW_PBE Al 04Jan2001                                                
   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  =  240.300; ENMIN  =  180.225 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  291.052                                                            
   DEXC   =    -.041                                                            
   RMAX   =    2.974    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.966    radius for radial grids                                 
   QCUT   =   -4.203; QGAM   =    8.405    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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection operators      |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: If you want to do a very accurate calculations keep the          |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 PAW_PBE Al 04Jan2001                   :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
 
 
 POSCAR: POSCAR_01:FCC Al endpoint 1             
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 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: POSCAR_00:FCC Al endpoint 1             
  positions in direct lattice
  No initial velocities read in
 
 POSCAR: POSCAR_04:FCC Al endpoint 1             
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.002  0.002  0.500-  16 2.82  17 2.82  24 2.82  25 2.82  20 2.82  21 2.82  26 2.82  27 2.82
                            15 2.83  13 2.83  11 2.83   9 2.83
   2  0.000  0.504  0.000-  14 2.81  26 2.82  27 2.82  22 2.82  23 2.82  12 2.82  10 2.83  24 2.85
                            25 2.85  18 2.85  19 2.85   8 2.92
   3  0.002  0.502  0.500-  24 2.75  25 2.75  26 2.76  27 2.76  18 2.82  19 2.82  15 2.82  22 2.82
                            23 2.82  13 2.82  11 2.82   9 2.83
   4  0.504  0.000  0.000-  14 2.81  20 2.82  21 2.82  30 2.82  31 2.82  10 2.82  12 2.83  16 2.85
                            17 2.85  28 2.85  29 2.85   8 2.92
   5  0.502  0.002  0.500-  16 2.75  17 2.75  20 2.76  21 2.76  28 2.82  29 2.82  15 2.82  30 2.82
                            31 2.82  11 2.82  13 2.82   9 2.83
   6  0.504  0.504  0.000-  14 2.74  12 2.76  10 2.76  22 2.82  23 2.82  30 2.82  31 2.82  28 2.85
                            29 2.85  18 2.85  19 2.85
   7  0.502  0.502  0.500-  18 2.81  19 2.81  28 2.81  29 2.81  15 2.82  22 2.82  23 2.82  30 2.82
                            31 2.82  13 2.82  11 2.82   9 2.82
   8  0.193  0.193  0.000-  16 2.62  17 2.62  24 2.62  25 2.62   2 2.92   4 2.92  18 3.23  19 3.23
                            28 3.23  29 3.23
   9  0.253  0.253  0.500-  16 2.80  17 2.80  24 2.80  25 2.80  18 2.82  19 2.82  28 2.82  29 2.82
                             7 2.82   5 2.83   3 2.83   1 2.83
  10  0.257  0.747  0.000-   6 2.76  18 2.80  19 2.80  30 2.80  31 2.80   4 2.82   2 2.83  16 2.89
                            17 2.89  26 2.89  27 2.89
  11  0.253  0.751  0.500-  16 2.78  17 2.78  18 2.80  19 2.80  26 2.80  27 2.80   7 2.82  30 2.82
                            31 2.82   5 2.82   3 2.82   1 2.83
  12  0.747  0.257  0.000-   6 2.76  28 2.80  29 2.80  22 2.80  23 2.80   2 2.82   4 2.83  24 2.89
                            25 2.89  20 2.89  21 2.89
  13  0.751  0.253  0.500-  24 2.78  25 2.78  28 2.80  29 2.80  20 2.80  21 2.80   7 2.82  22 2.82
                            23 2.82   3 2.82   5 2.82   1 2.83
  14  0.747  0.747  0.000-   6 2.74  22 2.80  23 2.80  30 2.80  31 2.80   4 2.81   2 2.81  26 2.89
                            27 2.89  20 2.89  21 2.89
  15  0.751  0.751  0.500-  20 2.80  21 2.80  26 2.80  27 2.80   7 2.82  22 2.82  23 2.82  30 2.82
                            31 2.82   5 2.82   3 2.82   1 2.83
  16  0.257  0.000  0.257-   8 2.62   5 2.75  11 2.78  30 2.79   9 2.80   1 2.82  28 2.82   4 2.85
                            26 2.88  10 2.89  24 2.91
  17  0.257  0.000  0.743-   8 2.62   5 2.75  11 2.78  31 2.79   9 2.80   1 2.82  29 2.82   4 2.85
                            27 2.88  10 2.89  25 2.91
  18  0.253  0.504  0.252-  26 2.79  11 2.80  10 2.80   7 2.81  30 2.81   3 2.82   9 2.82  24 2.82
                            28 2.84   6 2.85   2 2.85   8 3.23
  19  0.253  0.504  0.748-  27 2.79  11 2.80  10 2.80   7 2.81  31 2.81   3 2.82   9 2.82  25 2.82
                            29 2.84   6 2.85   2 2.85   8 3.23
  20  0.747  0.002  0.256-   5 2.76  28 2.79  15 2.80  30 2.80  13 2.80   4 2.82   1 2.82  24 2.88
                            26 2.88  14 2.89  12 2.89
  21  0.747  0.002  0.744-   5 2.76  29 2.79  15 2.80  31 2.80  13 2.80   4 2.82   1 2.82  25 2.88
                            27 2.88  14 2.89  12 2.89
  22  0.751  0.502  0.251-  24 2.79  26 2.80  14 2.80  12 2.80  28 2.81  30 2.82   7 2.82  15 2.82
                             6 2.82  13 2.82   3 2.82   2 2.82
  23  0.751  0.502  0.749-  25 2.79  27 2.80  14 2.80  12 2.80  29 2.81  31 2.82   7 2.82  15 2.82
                             6 2.82  13 2.82   3 2.82   2 2.82
  24  0.000  0.257  0.257-   8 2.62   3 2.75  13 2.78  22 2.79   9 2.80   1 2.82  18 2.82   2 2.85
                            20 2.88  12 2.89  16 2.91
  25  0.000  0.257  0.743-   8 2.62   3 2.75  13 2.78  23 2.79   9 2.80   1 2.82  19 2.82   2 2.85
                            21 2.88  12 2.89  17 2.91
  26  0.002  0.747  0.256-   3 2.76  18 2.79  15 2.80  22 2.80  11 2.80   2 2.82   1 2.82  16 2.88
                            20 2.88  14 2.89  10 2.89
  27  0.002  0.747  0.744-   3 2.76  19 2.79  15 2.80  23 2.80  11 2.80   2 2.82   1 2.82  17 2.88
                            21 2.88  14 2.89  10 2.89
  28  0.504  0.253  0.252-  20 2.79  13 2.80  12 2.80   7 2.81  22 2.81   5 2.82   9 2.82  16 2.82
                            18 2.84   6 2.85   4 2.85   8 3.23
  29  0.504  0.253  0.748-  21 2.79  13 2.80  12 2.80   7 2.81  23 2.81   5 2.82   9 2.82  17 2.82
                            19 2.84   6 2.85   4 2.85   8 3.23
  30  0.502  0.751  0.251-  16 2.79  20 2.80  14 2.80  10 2.80  18 2.81  22 2.82   7 2.82  15 2.82
                             6 2.82  11 2.82   5 2.82   4 2.82
  31  0.502  0.751  0.749-  17 2.79  21 2.80  14 2.80  10 2.80  19 2.81  23 2.82   7 2.82  15 2.82
                             6 2.82  11 2.82   5 2.82   4 2.82
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     7.9894616391
  
  Lattice vectors:
  
 A1 = (   7.9894616391,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   7.9894616391,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   7.9894616391)
 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  4 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.

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

 Subroutine DYNSYM returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 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.
 
 
 KPOINTS: FCC test                                

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=     62
   number of dos      NEDOS =    301   number of ions     NIONS =     31
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 125000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   9738
   dimension x,y,z NGX =    50 NGY =   50 NGZ =   50
   dimension x,y,z NGXF=   100 NGYF=  100 NGZF=  100
   support grid    NGXF=   100 NGYF=  100 NGZF=  100
   ions per type =              31
 NGX,Y,Z   is equivalent  to a cutoff of  10.40, 10.40, 10.40 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.81, 20.81, 20.81 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    49 NGY =   49 NGZ =   49
 SYSTEM =  unknown system                          
 POSCAR =  POSCAR_01:FCC Al endpoint 1             

 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  =  360.0 eV  26.46 Ry    5.14 a.u.  12.36 12.36 12.36*2*pi/ulx,y,z
   ENINI  =  360.0     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=  -0.146E-26a.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 =      93.0000    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 =  0.40E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      16.45       111.02
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.928364  1.754354 11.726314  0.861860
  Thomas-Fermi vector in A             =   2.054533
 
 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   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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

 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           15
 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  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 
 k-points in units of 2pi/SCALE and weight: FCC test                                
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: FCC test                                
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00180404  0.00180404  0.50000000
   0.00021658  0.50381568  0.00000000
   0.00180404  0.50222821  0.50000000
   0.50381568  0.00021658  0.00000000
   0.50222821  0.00180404  0.50000000
   0.50381568  0.50381568  0.00000000
   0.50222821  0.50222821  0.50000000
   0.19311528  0.19311528  0.00000000
   0.25265251  0.25265251  0.50000000
   0.25741484  0.74661742  0.00000000
   0.25265251  0.75137975  0.50000000
   0.74661742  0.25741484  0.00000000
   0.75137975  0.25265251  0.50000000
   0.74661742  0.74661742  0.00000000
   0.75137975  0.75137975  0.50000000
   0.25741484  0.00021658  0.25719826
   0.25741484  0.00021658  0.74280174
   0.25265251  0.50381568  0.25243594
   0.25265251  0.50381568  0.74756406
   0.74661742  0.00180404  0.25561079
   0.74661742  0.00180404  0.74438921
   0.75137975  0.50222821  0.25084847
   0.75137975  0.50222821  0.74915153
   0.00021658  0.25741484  0.25719826
   0.00021658  0.25741484  0.74280174
   0.00180404  0.74661742  0.25561079
   0.00180404  0.74661742  0.74438921
   0.50381568  0.25265251  0.25243594
   0.50381568  0.25265251  0.74756406
   0.50222821  0.75137975  0.25084847
   0.50222821  0.75137975  0.74915153
 
 position of ions in cartesian coordinates  (Angst):
   0.01441334  0.01441334  3.99473082
   0.00173032  4.02521607  0.00000000
   0.01441334  4.01253305  3.99473082
   4.02521607  0.00173032  0.00000000
   4.01253305  0.01441334  3.99473082
   4.02521607  4.02521607  0.00000000
   4.01253305  4.01253305  3.99473082
   1.54288715  1.54288715  0.00000000
   2.01855755  2.01855755  3.99473082
   2.05660596  5.96507125  0.00000000
   2.01855755  6.00311966  3.99473082
   5.96507125  2.05660596  0.00000000
   6.00311966  2.01855755  3.99473082
   5.96507125  5.96507125  0.00000000
   6.00311966  6.00311966  3.99473082
   2.05660596  0.00173032  2.05487564
   2.05660596  0.00173032  5.93458600
   2.01855755  4.02521607  2.01682722
   2.01855755  4.02521607  5.97263442
   5.96507125  0.01441334  2.04219262
   5.96507125  0.01441334  5.94726902
   6.00311966  4.01253305  2.00414421
   6.00311966  4.01253305  5.98531743
   0.00173032  2.05660596  2.05487564
   0.00173032  2.05660596  5.93458600
   0.01441334  5.96507125  2.04219262
   0.01441334  5.96507125  5.94726902
   4.02521607  2.01855755  2.01682722
   4.02521607  2.01855755  5.97263442
   4.01253305  6.00311966  2.00414421
   4.01253305  6.00311966  5.98531743
 


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


 k-point  1 :  0.00000.00000.0000  plane waves:    7881

 maximum and minimum number of plane-waves per node :    3953   3928

 maximum number of plane-waves:    7881
 maximal index in each direction: 
   IXMAX= 12   IYMAX= 12   IZMAX= 12
   IXMIN=-12   IYMIN=-12   IZMIN=-12

 NGX is ok and might be reduce to  50
 NGY is ok and might be reduce to  50
 NGZ is ok and might be reduce to  50

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


 total amount of memory used by VASP on root node  90106. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :     2213. kBytes
   fftplans  :    18956. kBytes
   grid      :    34840. kBytes
   one-center:       49. kBytes
   wavefun   :     4048. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 25   NGZ = 25
  (NGX  =100   NGY  =100   NGZ  =100)
  gives a total of  15625 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron   93.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         4648 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.222
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

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


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


    POTLOK:  cpu time    1.17: real time    1.17
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.83: real time    3.84
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.08: real time    5.08

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.1066153E+03  (-0.2630489E+04)
 number of electron   93.0000000 magnetization 
 augmentation part    93.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28315560
  -1/2 Hartree   DENC   =       -22.94381478
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.69968415
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =        -0.03196969
  eigenvalues    EBANDS =       547.60852012
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       106.61525015 eV

  energy without entropy =      106.64721984  energy(sigma->0) =      106.62590671


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




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


     EDDAV:  cpu time    4.22: real time    4.22
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.22: real time    4.22

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.1925934E+03  (-0.1777127E+03)
 number of electron   93.0000000 magnetization 
 augmentation part    93.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28315560
  -1/2 Hartree   DENC   =       -22.94381478
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.69968415
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =        -0.01276055
  eigenvalues    EBANDS =       354.99595919
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -85.97810164 eV

  energy without entropy =      -85.96534109  energy(sigma->0) =      -85.97384813


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




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


     EDDAV:  cpu time    4.72: real time    4.72
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.72: real time    4.72

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1492924E+02  (-0.1428339E+02)
 number of electron   93.0000000 magnetization 
 augmentation part    93.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28315560
  -1/2 Hartree   DENC   =       -22.94381478
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.69968415
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =        -0.04308296
  eigenvalues    EBANDS =       340.09704317
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =      -100.90734007 eV

  energy without entropy =     -100.86425711  energy(sigma->0) =     -100.89297909


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




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


     EDDAV:  cpu time    4.57: real time    4.57
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.57: real time    4.57

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4298939E+00  (-0.4233938E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    93.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28315560
  -1/2 Hartree   DENC   =       -22.94381478
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.69968415
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =        -0.03652078
  eigenvalues    EBANDS =       339.66058708
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =      -101.33723398 eV

  energy without entropy =     -101.30071320  energy(sigma->0) =     -101.32506039


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




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


     EDDAV:  cpu time    4.93: real time    4.93
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.47: real time    5.47

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1070344E-01  (-0.1067207E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9498718 magnetization 

 Broyden mixing:
  rms(total) = 0.68566E+00    rms(broyden)= 0.68565E+00
  rms(prec ) = 0.13802E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28315560
  -1/2 Hartree   DENC   =       -22.94381478
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.69968415
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =        -0.03617965
  eigenvalues    EBANDS =       339.64954251
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =      -101.34793742 eV

  energy without entropy =     -101.31175777  energy(sigma->0) =     -101.33587753


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




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


    POTLOK:  cpu time    1.13: real time    1.13
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.45: real time    4.45
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.18: real time    6.18

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.1499017E+01  (-0.7149088E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9620534 magnetization 

 Broyden mixing:
  rms(total) = 0.40816E+00    rms(broyden)= 0.40816E+00
  rms(prec ) = 0.69932E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7154
  1.7154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28315560
  -1/2 Hartree   DENC   =       -26.60493830
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -811.33123723
  PAW double counting   =      1102.79807833     -112.29525415
  entropy T*S    EENTRO =        -0.04926233
  eigenvalues    EBANDS =       343.56492283
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.84892023 eV

  energy without entropy =      -99.79965790  energy(sigma->0) =      -99.83249945


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




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


    POTLOK:  cpu time    1.12: real time    1.12
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.20: real time    4.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.93: real time    5.94

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.2942736E+00  (-0.1121116E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9711008 magnetization 

 Broyden mixing:
  rms(total) = 0.26446E+00    rms(broyden)= 0.26446E+00
  rms(prec ) = 0.40267E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5851
  2.4500  0.7202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28315560
  -1/2 Hartree   DENC   =       -26.73325871
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -810.49000532
  PAW double counting   =      1102.92173437     -112.48601226
  entropy T*S    EENTRO =        -0.07930235
  eigenvalues    EBANDS =       343.24342702
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.55464662 eV

  energy without entropy =      -99.47534426  energy(sigma->0) =      -99.52821250


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




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


    POTLOK:  cpu time    1.14: real time    1.14
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.51: real time    6.52

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1607181E+00  (-0.2954266E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9863369 magnetization 

 Broyden mixing:
  rms(total) = 0.74293E-01    rms(broyden)= 0.74293E-01
  rms(prec ) = 0.11625E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4159
  2.5550  0.9937  0.6990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28315560
  -1/2 Hartree   DENC   =       -28.43710270
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -809.11496439
  PAW double counting   =      1103.18375334     -112.86898137
  entropy T*S    EENTRO =        -0.07864601
  eigenvalues    EBANDS =       343.85324196
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.39392854 eV

  energy without entropy =      -99.31528253  energy(sigma->0) =      -99.36771320


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.75: real time    4.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.51: real time    6.51

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1389524E-01  (-0.3171242E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9920255 magnetization 

 Broyden mixing:
  rms(total) = 0.19126E-01    rms(broyden)= 0.19126E-01
  rms(prec ) = 0.36933E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4052
  2.5876  1.4515  0.7018  0.8800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28315560
  -1/2 Hartree   DENC   =       -28.93642310
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.62876385
  PAW double counting   =      1103.44799462     -113.18991023
  entropy T*S    EENTRO =        -0.07746664
  eigenvalues    EBANDS =       343.93576528
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.38003330 eV

  energy without entropy =      -99.30256666  energy(sigma->0) =      -99.35421108


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




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


    POTLOK:  cpu time    1.14: real time    1.14
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.72: real time    4.72
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.46: real time    6.46

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1359004E-02  (-0.4484568E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9936762 magnetization 

 Broyden mixing:
  rms(total) = 0.83034E-02    rms(broyden)= 0.83034E-02
  rms(prec ) = 0.15393E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3718
  2.6137  1.8091  0.9634  0.6912  0.7817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28315560
  -1/2 Hartree   DENC   =       -28.96222303
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.53753408
  PAW double counting   =      1103.64419009     -113.40712011
  entropy T*S    EENTRO =        -0.07661945
  eigenvalues    EBANDS =       343.89186164
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.37867429 eV

  energy without entropy =      -99.30205484  energy(sigma->0) =      -99.35313448


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




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


    POTLOK:  cpu time    1.14: real time    1.14
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.65: real time    4.65
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.40: real time    6.40

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1949402E-03  (-0.1116260E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9945388 magnetization 

 Broyden mixing:
  rms(total) = 0.31393E-02    rms(broyden)= 0.31393E-02
  rms(prec ) = 0.49616E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3507
  2.6237  1.9978  1.1519  0.9228  0.7454  0.6629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28315560
  -1/2 Hartree   DENC   =       -28.95941787
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50083191
  PAW double counting   =      1103.79400913     -113.57102496
  entropy T*S    EENTRO =        -0.07635662
  eigenvalues    EBANDS =       343.86637224
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.37847935 eV

  energy without entropy =      -99.30212273  energy(sigma->0) =      -99.35302715


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.34: real time    3.35
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.57: real time    4.57

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.1185146E-04  (-0.1054168E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9945388 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.28315560
  -1/2 Hartree   DENC   =       -28.96935906
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48968280
  PAW double counting   =      1103.85777711     -113.64101460
  entropy T*S    EENTRO =        -0.07661500
  eigenvalues    EBANDS =       343.87163253
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.37849120 eV

  energy without entropy =      -99.30187620  energy(sigma->0) =      -99.35295287


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.7039       2 -72.8229       3 -72.2449       4 -72.8229       5 -72.2449
       6 -72.2848       7 -72.5916       8 -72.8863       9 -72.6231      10 -72.8125
      11 -72.5297      12 -72.8125      13 -72.5297      14 -72.5801      15 -72.6083
      16 -72.6823      17 -72.6823      18 -72.7208      19 -72.7208      20 -72.7683
      21 -72.7683      22 -72.6393      23 -72.6393      24 -72.6823      25 -72.6823
      26 -72.7683      27 -72.7683      28 -72.7208      29 -72.7208      30 -72.6393
      31 -72.6393
 
 
 
 E-fermi :   8.2015     XC(G=0): -10.1711     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2416      2.00000
      2      -1.0812      2.00000
      3      -1.0706      2.00000
      4      -1.0187      2.00000
      5      -0.9954      2.00000
      6      -0.8665      2.00000
      7      -0.5949      2.00000
      8       1.1443      2.00000
      9       1.1480      2.00000
     10       1.1491      2.00000
     11       1.1936      2.00000
     12       1.2054      2.00000
     13       1.2250      2.00000
     14       1.2491      2.00000
     15       1.3854      2.00000
     16       1.4778      2.00000
     17       1.4952      2.00000
     18       1.5202      2.00000
     19       2.2690      2.00000
     20       3.2622      2.00000
     21       3.4065      2.00000
     22       3.4981      2.00000
     23       3.5208      2.00000
     24       3.6495      2.00000
     25       3.6554      2.00000
     26       3.8333      2.00000
     27       4.3992      2.00000
     28       5.1783      2.00000
     29       5.1833      2.00000
     30       5.2283      2.00000
     31       6.4650      2.00000
     32       6.5446      2.00000
     33       6.7612      2.00000
     34       7.0379      2.00000
     35       7.0566      2.00000
     36       7.1021      2.00000
     37       7.1040      2.00000
     38       7.1710      2.00000
     39       7.1712      2.00000
     40       7.2111      2.00000
     41       7.3376      2.00000
     42       7.4354      2.00000
     43       7.6286      2.00039
     44       7.6385      2.00051
     45       7.6428      2.00057
     46       8.0700      1.88849
     47       8.2689      0.46424
     48       8.2861      0.35068
     49       8.3155      0.18808
     50       8.3191      0.17128
     51       8.4796     -0.06423
     52       9.1317      0.00000
     53       9.1327      0.00000
     54       9.1955      0.00000
     55       9.2582      0.00000
     56       9.2722      0.00000
     57       9.3417      0.00000
     58       9.3592      0.00000
     59       9.3686      0.00000
     60       9.4060      0.00000
     61       9.4365      0.00000
     62       9.4775      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
  8.446  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.987   0.000   0.000  -0.026   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.026   0.000
  0.000   0.000   0.000   0.000   1.987   0.000   0.000  -0.026
  0.000   0.000  -0.026   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.026   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.026   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.140  -0.580  -0.004   0.000  -0.004   0.000   0.000   0.000
 -0.580   0.490  -0.002   0.000  -0.002   0.000   0.000   0.000
 -0.004  -0.002   0.848   0.000  -0.004  -0.165   0.000   0.001
  0.000   0.000   0.000   0.791   0.000   0.000  -0.160   0.000
 -0.004  -0.002  -0.004   0.000   0.848   0.001   0.000  -0.165
  0.000   0.000  -0.165   0.000   0.001   0.040   0.000   0.000
  0.000   0.000   0.000  -0.160   0.000   0.000   0.040   0.000
  0.000   0.000   0.001   0.000  -0.165   0.000   0.000   0.040


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.378491 eV

  energy  without entropy=      -99.301876  energy(sigma->0) =      -99.352953
 
    CHARGE:  cpu time    0.49: real time    0.49
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.65: real time    1.65
    STRESS:  cpu time    2.03: real time    2.03
    FORCOR:  cpu time    1.34: real time    1.34
    FORHAR:  cpu time    0.54: real time    0.54
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -751.66697  -751.66697  -745.95837    -8.51966     0.00000     0.00000
  Hartree    11.17451    11.17451     6.64180    -1.11498     0.00000     0.00000
  E(xc)    -266.41718  -266.41718  -266.60422     0.07935     0.00000     0.00000
  Local      -6.36740    -6.36740    -6.03639     9.84589     0.00000     0.00000
  n-local   562.55540   562.55541   564.36510    -1.11836     0.00001     0.00001
  augment   -26.57225   -26.57225   -26.48074     0.05271     0.00000     0.00000
  Kinetic   486.87248   486.87252   485.84703     0.50994    -0.00002     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.24930     3.24930     5.44489    -0.26510     0.00000     0.00000
  in kB      10.20816    10.20816    17.10595    -0.83286     0.00000     0.00000
  external pressure =       12.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.639E-01 0.639E-01 -.170E-06   -.715E-01 -.715E-01 -.311E-14   0.498E-01 0.498E-01 0.000E+00   0.678E-04 0.678E-04 -.620E-13
   -.448E+01 0.185E+00 -.428E-07   0.381E+01 -.121E+00 0.111E-14   0.525E+00 -.370E+00 0.000E+00   0.574E-03 0.156E-02 0.615E-13
   -.613E+00 -.205E+00 -.186E-06   0.621E+00 -.808E-01 -.250E-14   -.265E+00 0.150E+00 0.000E+00   -.748E-03 -.315E-03 -.607E-13
   0.185E+00 -.448E+01 -.428E-07   -.121E+00 0.381E+01 0.228E-14   -.370E+00 0.525E+00 0.000E+00   0.156E-02 0.574E-03 0.932E-13
   -.205E+00 -.613E+00 -.186E-06   -.808E-01 0.621E+00 -.183E-14   0.150E+00 -.265E+00 0.000E+00   -.315E-03 -.748E-03 -.923E-13
   0.601E+01 0.601E+01 -.263E-06   -.580E+01 -.580E+01 0.167E-15   -.403E+00 -.403E+00 0.000E+00   -.594E-03 -.594E-03 0.848E-13
   0.952E+00 0.952E+00 -.200E-06   -.703E+00 -.703E+00 0.822E-14   -.109E+00 -.109E+00 0.000E+00   0.841E-03 0.841E-03 -.828E-13
   0.208E+01 0.208E+01 -.147E-07   -.423E+01 -.423E+01 0.511E-14   0.269E+01 0.269E+01 0.000E+00   -.155E-02 -.155E-02 0.680E-13
   0.168E+01 0.168E+01 -.240E-06   -.149E+01 -.149E+01 0.444E-14   -.202E+00 -.202E+00 0.000E+00   -.232E-02 -.232E-02 -.702E-13
   0.120E+02 -.881E+01 0.575E-07   -.111E+02 0.801E+01 0.611E-15   -.912E+00 0.100E+01 0.000E+00   -.249E-02 0.372E-03 0.612E-13
   0.222E+01 -.181E+01 -.177E-06   -.227E+01 0.174E+01 0.311E-14   0.318E+00 0.110E+00 0.000E+00   -.162E-02 0.285E-02 -.592E-13
   -.881E+01 0.120E+02 0.575E-07   0.801E+01 -.111E+02 -.289E-14   0.100E+01 -.912E+00 0.000E+00   0.372E-03 -.249E-02 0.940E-13
   -.181E+01 0.222E+01 -.177E-06   0.174E+01 -.227E+01 0.389E-15   0.110E+00 0.318E+00 0.000E+00   0.285E-02 -.162E-02 -.935E-13
   -.120E+02 -.120E+02 0.683E-08   0.115E+02 0.115E+02 -.117E-14   0.609E+00 0.609E+00 0.000E+00   0.231E-02 0.231E-02 0.762E-13
   -.255E+01 -.255E+01 -.123E-06   0.230E+01 0.230E+01 -.611E-15   0.103E+00 0.103E+00 0.000E+00   0.158E-02 0.158E-02 -.752E-13
   0.979E+01 -.165E+00 0.100E+02   -.895E+01 0.251E+00 -.976E+01   -.576E+00 -.420E+00 0.160E-01   -.179E-02 -.108E-02 -.431E-03
   0.979E+01 -.165E+00 -.100E+02   -.895E+01 0.251E+00 0.976E+01   -.576E+00 -.420E+00 -.160E-01   -.179E-02 -.108E-02 0.431E-03
   0.130E+01 0.410E+01 0.811E+01   -.101E+01 -.365E+01 -.756E+01   -.244E+00 -.577E+00 -.631E+00   -.149E-02 0.415E-03 -.272E-02
   0.130E+01 0.410E+01 -.811E+01   -.101E+01 -.365E+01 0.756E+01   -.244E+00 -.577E+00 0.631E+00   -.149E-02 0.415E-03 0.272E-02
   -.116E+02 -.224E+00 0.130E+02   0.108E+02 0.127E+00 -.123E+02   0.828E+00 0.726E-02 -.781E+00   0.228E-02 -.113E-03 -.221E-02
   -.116E+02 -.224E+00 -.130E+02   0.108E+02 0.127E+00 0.123E+02   0.828E+00 0.726E-02 0.781E+00   0.228E-02 -.113E-03 0.221E-02
   -.132E+01 0.152E+00 0.345E+01   0.160E+01 -.270E+00 -.331E+01   -.581E-01 -.332E-01 0.217E-01   0.170E-02 0.166E-03 -.135E-02
   -.132E+01 0.152E+00 -.345E+01   0.160E+01 -.270E+00 0.331E+01   -.581E-01 -.332E-01 -.217E-01   0.170E-02 0.166E-03 0.135E-02
   -.165E+00 0.979E+01 0.100E+02   0.251E+00 -.895E+01 -.976E+01   -.420E+00 -.576E+00 0.160E-01   -.108E-02 -.179E-02 -.431E-03
   -.165E+00 0.979E+01 -.100E+02   0.251E+00 -.895E+01 0.976E+01   -.420E+00 -.576E+00 -.160E-01   -.108E-02 -.179E-02 0.431E-03
   -.224E+00 -.116E+02 0.130E+02   0.127E+00 0.108E+02 -.123E+02   0.726E-02 0.828E+00 -.781E+00   -.113E-03 0.228E-02 -.221E-02
   -.224E+00 -.116E+02 -.130E+02   0.127E+00 0.108E+02 0.123E+02   0.726E-02 0.828E+00 0.781E+00   -.113E-03 0.228E-02 0.221E-02
   0.410E+01 0.130E+01 0.811E+01   -.365E+01 -.101E+01 -.756E+01   -.577E+00 -.244E+00 -.631E+00   0.415E-03 -.149E-02 -.272E-02
   0.410E+01 0.130E+01 -.811E+01   -.365E+01 -.101E+01 0.756E+01   -.577E+00 -.244E+00 0.631E+00   0.415E-03 -.149E-02 0.272E-02
   0.152E+00 -.132E+01 0.345E+01   -.270E+00 0.160E+01 -.331E+01   -.332E-01 -.581E-01 0.217E-01   0.166E-03 0.170E-02 -.135E-02
   0.152E+00 -.132E+01 -.345E+01   -.270E+00 0.160E+01 0.331E+01   -.332E-01 -.581E-01 -.217E-01   0.166E-03 0.170E-02 0.135E-02
 -----------------------------------------------------------------------------------------------
   -.115E+01 -.115E+01 -.348E-05   -.805E-14 0.222E-14 0.178E-14   0.115E+01 0.115E+01 0.000E+00   0.702E-03 0.702E-03 -.931E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01441      0.01441      3.99473         0.042249      0.042249      0.000000
      0.00173      4.02522      0.00000        -0.145672     -0.304983      0.000000
      0.01441      4.01253      3.99473        -0.258014     -0.136325      0.000000
      4.02522      0.00173      0.00000        -0.304983     -0.145672      0.000000
      4.01253      0.01441      3.99473        -0.136325     -0.258014      0.000000
      4.02522      4.02522      0.00000        -0.191921     -0.191921      0.000000
      4.01253      4.01253      3.99473         0.140369      0.140369      0.000000
      1.54289      1.54289      0.00000         0.542267      0.542267      0.000000
      2.01856      2.01856      3.99473        -0.012033     -0.012033      0.000000
      2.05661      5.96507      0.00000         0.057986      0.196693      0.000000
      2.01856      6.00312      3.99473         0.263277      0.042309      0.000000
      5.96507      2.05661      0.00000         0.196693      0.057986      0.000000
      6.00312      2.01856      3.99473         0.042309      0.263277      0.000000
      5.96507      5.96507      0.00000         0.141146      0.141146      0.000000
      6.00312      6.00312      3.99473        -0.142808     -0.142808      0.000000
      2.05661      0.00173      2.05488         0.266745     -0.335077      0.264102
      2.05661      0.00173      5.93459         0.266745     -0.335077     -0.264102
      2.01856      4.02522      2.01683         0.051665     -0.122843     -0.080651
      2.01856      4.02522      5.97263         0.051665     -0.122843      0.080651
      5.96507      0.01441      2.04219         0.043002     -0.089191     -0.106433
      5.96507      0.01441      5.94727         0.043002     -0.089191      0.106433
      6.00312      4.01253      2.00414         0.219240     -0.150810      0.161667
      6.00312      4.01253      5.98532         0.219240     -0.150810     -0.161667
      0.00173      2.05661      2.05488        -0.335077      0.266745      0.264102
      0.00173      2.05661      5.93459        -0.335077      0.266745     -0.264102
      0.01441      5.96507      2.04219        -0.089191      0.043002     -0.106433
      0.01441      5.96507      5.94727        -0.089191      0.043002      0.106433
      4.02522      2.01856      2.01683        -0.122843      0.051665     -0.080651
      4.02522      2.01856      5.97263        -0.122843      0.051665      0.080651
      4.01253      6.00312      2.00414        -0.150810      0.219240      0.161667
      4.01253      6.00312      5.98532        -0.150810      0.219240     -0.161667
 -----------------------------------------------------------------------------------
    total drift:                               -0.000253     -0.000253     -0.000003


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


    POTLOK:  cpu time    1.18: real time    1.18


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


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

 NEB: Tangent
 ----------------------------------------------
      0.01946      0.01946      0.00000
      0.00234      0.04115      0.00000
      0.01946      0.02403      0.00000
      0.04115      0.00234      0.00000
      0.02403      0.01946      0.00000
      0.04115      0.04115      0.00000
      0.02403      0.02403      0.00000
     -0.69109     -0.69109      0.00000
      0.01945      0.01945      0.00000
      0.00234      0.04115      0.00000
      0.01945      0.02403      0.00000
      0.04115      0.00234      0.00000
      0.02403      0.01945      0.00000
      0.04115      0.04115      0.00000
      0.02403      0.02403      0.00000
      0.00234      0.00234      0.00000
      0.00234      0.00234      0.00000
      0.01945      0.04115      0.01712
      0.01945      0.04115     -0.01712
      0.04115      0.01946     -0.01712
      0.04115      0.01946      0.01712
      0.02403      0.02403      0.00000
      0.02403      0.02403      0.00000
      0.00234      0.00234      0.00000
      0.00234      0.00234      0.00000
      0.01946      0.04115     -0.01712
      0.01946      0.04115      0.01712
      0.04115      0.01945      0.01712
      0.04115      0.01945     -0.01712
      0.02403      0.02403      0.00000
      0.02403      0.02403      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000000    1.546872    0.000000
 NEB: distance to prev, next image, angle between     0.740845    0.740845  179.999999
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.774621

  FORCES: max atom, RMS     0.502930    0.277826
  FORCE total and by dimension    1.546872    0.333268
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.530E+00   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.36: real time    0.36
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.21: real time    0.22
     LOOP+:  cpu time   75.08: real time   75.11
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.17: real time    1.17
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.40: real time    4.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.17: real time    6.17

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.9885974E-01  (-0.1059932E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9947028 magnetization 

 Broyden mixing:
  rms(total) = 0.34842E-01    rms(broyden)= 0.34841E-01
  rms(prec ) = 0.91140E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.94184761
  -1/2 Hartree   DENC   =       -29.38987586
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48262610
  PAW double counting   =      1103.89246337     -113.67936839
  entropy T*S    EENTRO =        -0.05038005
  eigenvalues    EBANDS =       343.82236930
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.47733909 eV

  energy without entropy =      -99.42695905  energy(sigma->0) =      -99.46054574


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




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


    POTLOK:  cpu time    1.14: real time    1.14
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.26: real time    4.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.52: real time    0.52
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.02: real time    6.02

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.7611712E-02  (-0.8072621E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9952178 magnetization 

 Broyden mixing:
  rms(total) = 0.11114E-01    rms(broyden)= 0.11113E-01
  rms(prec ) = 0.24244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1344
  1.1344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.94184761
  -1/2 Hartree   DENC   =       -29.47371745
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48069026
  PAW double counting   =      1103.89078141     -113.67759202
  entropy T*S    EENTRO =        -0.05638195
  eigenvalues    EBANDS =       343.91779427
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.46972738 eV

  energy without entropy =      -99.41334543  energy(sigma->0) =      -99.45093340


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




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


    POTLOK:  cpu time    1.15: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.63: real time    4.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.52: real time    0.52
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.41: real time    6.41

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.5074844E-03  (-0.5270238E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9951681 magnetization 

 Broyden mixing:
  rms(total) = 0.51514E-02    rms(broyden)= 0.51514E-02
  rms(prec ) = 0.93375E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2184
  0.8823  1.5546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.94184761
  -1/2 Hartree   DENC   =       -29.46574201
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48154430
  PAW double counting   =      1103.87646753     -113.66298446
  entropy T*S    EENTRO =        -0.05852001
  eigenvalues    EBANDS =       343.91302473
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.46921990 eV

  energy without entropy =      -99.41069989  energy(sigma->0) =      -99.44971323


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




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


    POTLOK:  cpu time    1.14: real time    1.14
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.40: real time    4.40
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.61: real time    5.61

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.6311730E-04  (-0.5864432E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9951681 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.94184761
  -1/2 Hartree   DENC   =       -29.46047469
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48205846
  PAW double counting   =      1103.87187698     -113.65846185
  entropy T*S    EENTRO =        -0.05824202
  eigenvalues    EBANDS =       343.90812464
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.46915678 eV

  energy without entropy =      -99.41091476  energy(sigma->0) =      -99.44974277


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.7007       2 -72.8246       3 -72.2371       4 -72.8246       5 -72.2371
       6 -72.2941       7 -72.5836       8 -72.8957       9 -72.6177      10 -72.8139
      11 -72.5155      12 -72.8139      13 -72.5155      14 -72.5959      15 -72.6042
      16 -72.6684      17 -72.6684      18 -72.7265      19 -72.7265      20 -72.7816
      21 -72.7816      22 -72.6309      23 -72.6309      24 -72.6684      25 -72.6684
      26 -72.7816      27 -72.7816      28 -72.7265      29 -72.7265      30 -72.6309
      31 -72.6309
 
 
 
 E-fermi :   8.2030     XC(G=0): -10.1710     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2418      2.00000
      2      -1.1128      2.00000
      3      -1.0525      2.00000
      4      -1.0033      2.00000
      5      -0.9950      2.00000
      6      -0.8626      2.00000
      7      -0.5891      2.00000
      8       1.1129      2.00000
      9       1.1198      2.00000
     10       1.1914      2.00000
     11       1.1930      2.00000
     12       1.2262      2.00000
     13       1.2632      2.00000
     14       1.2677      2.00000
     15       1.3537      2.00000
     16       1.4713      2.00000
     17       1.4803      2.00000
     18       1.5278      2.00000
     19       2.2616      2.00000
     20       3.2903      2.00000
     21       3.4494      2.00000
     22       3.5134      2.00000
     23       3.5244      2.00000
     24       3.6210      2.00000
     25       3.6512      2.00000
     26       3.8044      2.00000
     27       4.4032      2.00000
     28       5.1735      2.00000
     29       5.1834      2.00000
     30       5.2158      2.00000
     31       6.4601      2.00000
     32       6.5440      2.00000
     33       6.7621      2.00000
     34       7.0277      2.00000
     35       7.0837      2.00000
     36       7.0845      2.00000
     37       7.1227      2.00000
     38       7.1264      2.00000
     39       7.2063      2.00000
     40       7.2389      2.00000
     41       7.3385      2.00000
     42       7.4247      2.00000
     43       7.6334      2.00043
     44       7.6351      2.00045
     45       7.6357      2.00045
     46       8.0445      1.97632
     47       8.2759      0.42635
     48       8.2891      0.34117
     49       8.3226      0.16208
     50       8.3269      0.14301
     51       8.5141     -0.05026
     52       9.1227      0.00000
     53       9.1772      0.00000
     54       9.1996      0.00000
     55       9.2706      0.00000
     56       9.3042      0.00000
     57       9.3548      0.00000
     58       9.3563      0.00000
     59       9.3675      0.00000
     60       9.4086      0.00000
     61       9.4110      0.00000
     62       9.4462      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
  8.446  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.987   0.000   0.000  -0.026   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.026   0.000
  0.000   0.000   0.000   0.000   1.987   0.000   0.000  -0.026
  0.000   0.000  -0.026   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.026   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.026   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.141  -0.577  -0.004   0.000  -0.004   0.000   0.000   0.000
 -0.577   0.486  -0.004   0.000  -0.004   0.001   0.000   0.001
 -0.004  -0.004   0.846   0.000  -0.003  -0.165   0.000   0.001
  0.000   0.000   0.000   0.789   0.000   0.000  -0.159   0.000
 -0.004  -0.004  -0.003   0.000   0.846   0.001   0.000  -0.165
  0.000   0.001  -0.165   0.000   0.001   0.040   0.000   0.000
  0.000   0.000   0.000  -0.159   0.000   0.000   0.040   0.000
  0.000   0.001   0.001   0.000  -0.165   0.000   0.000   0.040


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.469157 eV

  energy  without entropy=      -99.410915  energy(sigma->0) =      -99.449743
 
    CHARGE:  cpu time    0.51: real time    0.51
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.63: real time    1.63
    STRESS:  cpu time    2.12: real time    2.12
    FORCOR:  cpu time    1.32: real time    1.32
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -751.29790  -751.29790  -746.35514    -8.08974     0.00000     0.00000
  Hartree    11.38127    11.38127     6.67552    -0.90582     0.00000     0.00000
  E(xc)    -266.42512  -266.42512  -266.55546     0.08120     0.00000     0.00000
  Local      -7.14246    -7.14246    -5.21770     9.15343     0.00000     0.00000
  n-local   562.78930   562.78931   563.80946    -1.14972    -0.00001    -0.00003
  augment   -26.60101   -26.60101   -26.45859     0.04743     0.00000     0.00000
  Kinetic   486.47880   486.47876   486.37704     0.87196     0.00003     0.00005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.85354     2.85354     5.94583     0.00873     0.00000     0.00000
  in kB       8.96484     8.96484    18.67974     0.02742     0.00000     0.00000
  external pressure =       12.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.418E+00 0.418E+00 -.201E-06   -.311E+00 -.311E+00 -.222E-15   -.252E-01 -.252E-01 0.000E+00   0.674E-02 0.674E-02 0.155E-12
   -.509E+01 -.380E+00 -.134E-07   0.428E+01 0.218E+00 0.455E-14   0.721E+00 -.732E-01 0.000E+00   0.500E-02 -.279E-02 -.152E-12
   -.190E+01 -.122E+01 -.889E-07   0.173E+01 0.806E+00 -.372E-14   0.588E-01 0.410E+00 0.000E+00   0.314E-02 -.498E-02 0.140E-12
   -.380E+00 -.509E+01 -.134E-07   0.218E+00 0.428E+01 0.622E-14   -.732E-01 0.721E+00 0.000E+00   -.279E-02 0.500E-02 -.312E-12
   -.122E+01 -.190E+01 -.889E-07   0.806E+00 0.173E+01 0.244E-14   0.410E+00 0.588E-01 0.000E+00   -.498E-02 0.314E-02 0.270E-12
   0.547E+01 0.547E+01 -.259E-06   -.537E+01 -.537E+01 0.000E+00   -.201E+00 -.201E+00 0.000E+00   -.100E-02 -.100E-02 -.321E-12
   0.164E+01 0.164E+01 -.252E-06   -.118E+01 -.118E+01 -.611E-15   -.283E+00 -.283E+00 0.000E+00   -.204E-02 -.204E-02 0.262E-12
   0.234E+01 0.234E+01 -.139E-07   -.450E+01 -.450E+01 -.150E-14   0.260E+01 0.260E+01 0.000E+00   0.438E-03 0.438E-03 -.142E-12
   0.142E+01 0.142E+01 -.232E-06   -.133E+01 -.133E+01 -.500E-15   -.146E+00 -.146E+00 0.000E+00   0.323E-02 0.323E-02 0.125E-12
   0.124E+02 -.800E+01 0.436E-07   -.114E+02 0.745E+01 0.999E-15   -.108E+01 0.702E+00 0.000E+00   0.101E-02 -.324E-02 -.111E-12
   0.356E+01 -.823E+00 -.190E-06   -.340E+01 0.864E+00 0.328E-14   -.306E-01 -.116E+00 0.000E+00   0.620E-02 -.442E-02 0.808E-13
   -.800E+01 0.124E+02 0.436E-07   0.745E+01 -.114E+02 0.494E-14   0.702E+00 -.108E+01 0.000E+00   -.324E-02 0.101E-02 -.283E-12
   -.823E+00 0.356E+01 -.190E-06   0.864E+00 -.340E+01 0.167E-14   -.116E+00 -.306E-01 0.000E+00   -.442E-02 0.620E-02 0.263E-12
   -.114E+02 -.114E+02 0.235E-07   0.110E+02 0.110E+02 0.233E-14   0.428E+00 0.428E+00 0.000E+00   -.517E-02 -.517E-02 -.371E-12
   -.329E+01 -.329E+01 -.439E-07   0.282E+01 0.282E+01 -.361E-14   0.297E+00 0.297E+00 0.000E+00   -.848E-02 -.848E-02 0.350E-12
   0.107E+02 -.139E+01 0.106E+02   -.965E+01 0.122E+01 -.102E+02   -.885E+00 -.186E-01 -.213E+00   0.200E-02 0.480E-02 0.466E-02
   0.107E+02 -.139E+01 -.106E+02   -.965E+01 0.122E+01 0.102E+02   -.885E+00 -.186E-01 0.213E+00   0.200E-02 0.480E-02 -.466E-02
   0.148E+01 0.398E+01 0.803E+01   -.115E+01 -.358E+01 -.754E+01   -.325E+00 -.476E+00 -.555E+00   0.215E-02 -.106E-02 0.813E-02
   0.148E+01 0.398E+01 -.803E+01   -.115E+01 -.358E+01 0.754E+01   -.325E+00 -.476E+00 0.555E+00   0.215E-02 -.106E-02 -.813E-02
   -.115E+02 -.548E+00 0.128E+02   0.108E+02 0.389E+00 -.122E+02   0.753E+00 0.128E+00 -.703E+00   -.620E-02 0.743E-02 0.423E-02
   -.115E+02 -.548E+00 -.128E+02   0.108E+02 0.389E+00 0.122E+02   0.753E+00 0.128E+00 0.703E+00   -.620E-02 0.743E-02 -.423E-02
   -.365E+00 -.501E+00 0.445E+01   0.833E+00 0.270E+00 -.411E+01   -.378E+00 0.187E+00 -.203E+00   -.535E-02 -.412E-02 0.828E-02
   -.365E+00 -.501E+00 -.445E+01   0.833E+00 0.270E+00 0.411E+01   -.378E+00 0.187E+00 0.203E+00   -.535E-02 -.412E-02 -.828E-02
   -.139E+01 0.107E+02 0.106E+02   0.122E+01 -.965E+01 -.102E+02   -.186E-01 -.885E+00 -.213E+00   0.480E-02 0.200E-02 0.466E-02
   -.139E+01 0.107E+02 -.106E+02   0.122E+01 -.965E+01 0.102E+02   -.186E-01 -.885E+00 0.213E+00   0.480E-02 0.200E-02 -.466E-02
   -.548E+00 -.115E+02 0.128E+02   0.389E+00 0.108E+02 -.122E+02   0.128E+00 0.753E+00 -.703E+00   0.743E-02 -.620E-02 0.423E-02
   -.548E+00 -.115E+02 -.128E+02   0.389E+00 0.108E+02 0.122E+02   0.128E+00 0.753E+00 0.703E+00   0.743E-02 -.620E-02 -.423E-02
   0.398E+01 0.148E+01 0.803E+01   -.358E+01 -.115E+01 -.754E+01   -.476E+00 -.325E+00 -.555E+00   -.106E-02 0.215E-02 0.813E-02
   0.398E+01 0.148E+01 -.803E+01   -.358E+01 -.115E+01 0.754E+01   -.476E+00 -.325E+00 0.555E+00   -.106E-02 0.215E-02 -.813E-02
   -.501E+00 -.365E+00 0.445E+01   0.270E+00 0.833E+00 -.411E+01   0.187E+00 -.378E+00 -.203E+00   -.412E-02 -.535E-02 0.828E-02
   -.501E+00 -.365E+00 -.445E+01   0.270E+00 0.833E+00 0.411E+01   0.187E+00 -.378E+00 0.203E+00   -.412E-02 -.535E-02 -.828E-02
 -----------------------------------------------------------------------------------------------
   -.122E+01 -.122E+01 -.290E-05   -.538E-13 -.356E-13 0.533E-14   0.123E+01 0.123E+01 0.194E-15   -.705E-02 -.705E-02 0.255E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01718      0.01718      3.99473         0.088787      0.088787      0.000000
     -0.00521      4.01204      0.00000        -0.090557     -0.238068      0.000000
      0.00269      4.00685      3.99473        -0.110546     -0.012663      0.000000
      4.01204     -0.00521      0.00000        -0.238068     -0.090557      0.000000
      4.00685      0.00269      3.99473        -0.012663     -0.110546      0.000000
      4.01750      4.01750      0.00000        -0.101213     -0.101213      0.000000
      4.02020      4.02020      3.99473         0.175361      0.175361      0.000000
      1.54322      1.54322      0.00000         0.436834      0.436834      0.000000
      2.01870      2.01870      3.99473        -0.051398     -0.051398      0.000000
      2.05949      5.97610      0.00000        -0.006513      0.145126      0.000000
      2.03199      6.00606      3.99473         0.134323     -0.079782      0.000000
      5.97610      2.05949      0.00000         0.145126     -0.006513      0.000000
      6.00606      2.03199      3.99473        -0.079782      0.134323      0.000000
      5.97342      5.97342      0.00000         0.047558      0.047558      0.000000
      5.99713      5.99713      3.99473        -0.181863     -0.181863      0.000000
      2.06956     -0.01435      2.06762         0.137268     -0.179008      0.166766
      2.06956     -0.01435      5.92185         0.137268     -0.179008     -0.166766
      2.02178      4.02083      2.01358         0.007565     -0.069284     -0.058209
      2.02178      4.02083      5.97589         0.007565     -0.069284      0.058209
      5.96868      0.01084      2.03642         0.013147     -0.024017     -0.077154
      5.96868      0.01084      5.95304         0.013147     -0.024017      0.077154
      6.01459      4.00616      2.01194         0.084975     -0.048338      0.140533
      6.01459      4.00616      5.97752         0.084975     -0.048338     -0.140533
     -0.01435      2.06956      2.06762        -0.179008      0.137268      0.166766
     -0.01435      2.06956      5.92185        -0.179008      0.137268     -0.166766
      0.01084      5.96868      2.03642        -0.024017      0.013147     -0.077154
      0.01084      5.96868      5.95304        -0.024017      0.013147      0.077154
      4.02083      2.02178      2.01358        -0.069284      0.007565     -0.058209
      4.02083      2.02178      5.97589        -0.069284      0.007565      0.058209
      4.00616      6.01459      2.01194        -0.048338      0.084975      0.140533
      4.00616      6.01459      5.97752        -0.048338      0.084975     -0.140533
 -----------------------------------------------------------------------------------
    total drift:                               -0.000041     -0.000041     -0.000003
 d Force = 0.9051276E-01[ 0.656E-01, 0.115E+00]  d Energy = 0.9066557E-01-0.153E-03
 d Force =-0.3413243E+00[-0.510E+00,-0.173E+00]  d Ewald  =-0.3413080E+00-0.163E-04


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


    POTLOK:  cpu time    1.15: real time    1.15


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


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

 NEB: Tangent
 ----------------------------------------------
      0.01114      0.01114      0.00000
      0.00962      0.02873      0.00000
      0.00901      0.03056      0.00000
      0.02873      0.00962      0.00000
      0.03056      0.00901      0.00000
      0.03258      0.03258      0.00000
      0.02979      0.02979      0.00000
     -0.68974     -0.68974      0.00000
      0.02375      0.02375      0.00000
      0.00050      0.05625      0.00000
      0.02750      0.02106      0.00000
      0.05625      0.00050      0.00000
      0.02106      0.02750      0.00000
      0.04866      0.04866      0.00000
      0.01588      0.01588      0.00000
      0.01944     -0.01058      0.00672
      0.01944     -0.01058     -0.00672
      0.01709      0.04320      0.01380
      0.01709      0.04320     -0.01380
      0.03993      0.02220     -0.01695
      0.03993      0.02220      0.01695
      0.02572      0.01536      0.01395
      0.02572      0.01536     -0.01395
     -0.01058      0.01944      0.00672
     -0.01058      0.01944     -0.00672
      0.02220      0.03993     -0.01695
      0.02220      0.03993      0.01695
      0.04320      0.01709      0.01380
      0.04320      0.01709     -0.01380
      0.01536      0.02572      0.01395
      0.01536      0.02572     -0.01395

 NEB: forces: par spring, perp REAL, dneb     0.009100    0.983004    0.000000
 NEB: distance to prev, next image, angle between     0.744594    0.742774  176.189866
 NEB: projections on to tangent (spring, REAL)    -0.009100   -0.571327

  FORCES: max atom, RMS     0.291988    0.176560
  FORCE total and by dimension    0.983046    0.221915
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.188E+00   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7657
 eigenvalue spectrum of G is  1.7657


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


    WAVPRE:  cpu time    0.36: real time    0.36
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   37.12: real time   37.13
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.21: real time    1.21
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.25: real time    4.25
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.07: real time    6.08

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.7545270E-01  (-0.1275722E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9956519 magnetization 

 Broyden mixing:
  rms(total) = 0.44382E-01    rms(broyden)= 0.44381E-01
  rms(prec ) = 0.11588E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.18435642
  -1/2 Hartree   DENC   =       -30.16067856
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47652649
  PAW double counting   =      1103.86803189     -113.65463035
  entropy T*S    EENTRO =        -0.03697972
  eigenvalues    EBANDS =       343.74854080
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.54467260 eV

  energy without entropy =      -99.50769288  energy(sigma->0) =      -99.53234603


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




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


    POTLOK:  cpu time    1.17: real time    1.17
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.48: real time    4.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.26: real time    6.26

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.1223113E-01  (-0.1229217E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9956970 magnetization 

 Broyden mixing:
  rms(total) = 0.14926E-01    rms(broyden)= 0.14926E-01
  rms(prec ) = 0.36379E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0919
  1.0919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.18435642
  -1/2 Hartree   DENC   =       -30.28153240
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47365291
  PAW double counting   =      1103.90700136     -113.69531544
  entropy T*S    EENTRO =        -0.03995071
  eigenvalues    EBANDS =       343.88343882
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53244147 eV

  energy without entropy =      -99.49249076  energy(sigma->0) =      -99.51912457


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




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


    POTLOK:  cpu time    1.17: real time    1.17
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.44: real time    4.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.21: real time    6.22

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.1039739E-02  (-0.8819802E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9956216 magnetization 

 Broyden mixing:
  rms(total) = 0.73572E-02    rms(broyden)= 0.73572E-02
  rms(prec ) = 0.13073E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1943
  0.8204  1.5682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.18435642
  -1/2 Hartree   DENC   =       -30.25389844
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47428811
  PAW double counting   =      1103.90502375     -113.69335373
  entropy T*S    EENTRO =        -0.04159058
  eigenvalues    EBANDS =       343.85913556
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53140173 eV

  energy without entropy =      -99.48981115  energy(sigma->0) =      -99.51753821


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.52: real time    4.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.29: real time    6.29

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.1070700E-03  (-0.1102025E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9955857 magnetization 

 Broyden mixing:
  rms(total) = 0.32668E-02    rms(broyden)= 0.32668E-02
  rms(prec ) = 0.48551E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2609
  1.8741  1.1001  0.8086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.18435642
  -1/2 Hartree   DENC   =       -30.25972076
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47432261
  PAW double counting   =      1103.91094061     -113.69969117
  entropy T*S    EENTRO =        -0.04177164
  eigenvalues    EBANDS =       343.86570109
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53129466 eV

  energy without entropy =      -99.48952303  energy(sigma->0) =      -99.51737078


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.02: real time    3.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.25: real time    4.25

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.3237527E-05  (-0.8603411E-05)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9955857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.18435642
  -1/2 Hartree   DENC   =       -30.25553046
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47433597
  PAW double counting   =      1103.91419589     -113.70317439
  entropy T*S    EENTRO =        -0.04177593
  eigenvalues    EBANDS =       343.86175314
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53129790 eV

  energy without entropy =      -99.48952197  energy(sigma->0) =      -99.51737259


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6931       2 -72.8277       3 -72.2295       4 -72.8277       5 -72.2295
       6 -72.2987       7 -72.5645       8 -72.9173       9 -72.6107      10 -72.8190
      11 -72.5003      12 -72.8190      13 -72.5003      14 -72.6038      15 -72.5946
      16 -72.6622      17 -72.6622      18 -72.7293      19 -72.7293      20 -72.7910
      21 -72.7910      22 -72.6234      23 -72.6234      24 -72.6622      25 -72.6622
      26 -72.7910      27 -72.7910      28 -72.7293      29 -72.7293      30 -72.6234
      31 -72.6234
 
 
 
 E-fermi :   8.2038     XC(G=0): -10.1707     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2442      2.00000
      2      -1.1646      2.00000
      3      -1.0274      2.00000
      4      -0.9964      2.00000
      5      -0.9838      2.00000
      6      -0.8557      2.00000
      7      -0.5829      2.00000
      8       1.0607      2.00000
      9       1.0933      2.00000
     10       1.2014      2.00000
     11       1.2099      2.00000
     12       1.2552      2.00000
     13       1.2794      2.00000
     14       1.2913      2.00000
     15       1.3230      2.00000
     16       1.4653      2.00000
     17       1.4848      2.00000
     18       1.5488      2.00000
     19       2.2586      2.00000
     20       3.3002      2.00000
     21       3.4715      2.00000
     22       3.5128      2.00000
     23       3.5276      2.00000
     24       3.6201      2.00000
     25       3.6537      2.00000
     26       3.7859      2.00000
     27       4.4110      2.00000
     28       5.1675      2.00000
     29       5.1832      2.00000
     30       5.2042      2.00000
     31       6.4554      2.00000
     32       6.5419      2.00000
     33       6.7623      2.00000
     34       6.9804      2.00000
     35       7.0706      2.00000
     36       7.1051      2.00000
     37       7.1277      2.00000
     38       7.1297      2.00000
     39       7.2295      2.00000
     40       7.2663      2.00000
     41       7.3325      2.00000
     42       7.4303      2.00000
     43       7.6211      2.00030
     44       7.6319      2.00040
     45       7.6468      2.00059
     46       8.0085      2.04496
     47       8.2828      0.38556
     48       8.2845      0.37478
     49       8.3338      0.11747
     50       8.3360      0.10886
     51       8.5536     -0.03292
     52       9.0827      0.00000
     53       9.1910      0.00000
     54       9.2356      0.00000
     55       9.2677      0.00000
     56       9.3277      0.00000
     57       9.3447      0.00000
     58       9.3633      0.00000
     59       9.3650      0.00000
     60       9.3821      0.00000
     61       9.4231      0.00000
     62       9.4419      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
  8.445  -0.006  -0.001   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   1.987   0.000   0.000  -0.026   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.026   0.000
 -0.001   0.000   0.000   0.000   1.987   0.000   0.000  -0.026
  0.000   0.000  -0.026   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.026   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.026   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.142  -0.571  -0.002   0.000  -0.002  -0.003   0.000  -0.003
 -0.571   0.478  -0.008   0.000  -0.008   0.003   0.000   0.003
 -0.002  -0.008   0.845   0.000  -0.001  -0.164   0.000   0.001
  0.000   0.000   0.000   0.789   0.000   0.000  -0.158   0.000
 -0.002  -0.008  -0.001   0.000   0.845   0.001   0.000  -0.164
 -0.003   0.003  -0.164   0.000   0.001   0.040   0.000   0.000
  0.000   0.000   0.000  -0.158   0.000   0.000   0.039   0.000
 -0.003   0.003   0.001   0.000  -0.164   0.000   0.000   0.040


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.531298 eV

  energy  without entropy=      -99.489522  energy(sigma->0) =      -99.517373
 
    CHARGE:  cpu time    0.50: real time    0.50
    FORLOC:  cpu time    0.28: real time    0.28
    FORNL :  cpu time    1.63: real time    1.63
    STRESS:  cpu time    2.03: real time    2.03
    FORCOR:  cpu time    1.33: real time    1.33
    FORHAR:  cpu time    0.55: real time    0.55
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -750.83046  -750.83046  -746.53245    -7.61269     0.00000     0.00000
  Hartree    11.70401    11.70401     6.84721    -0.76047     0.00000     0.00000
  E(xc)    -266.46574  -266.46574  -266.53208     0.08060     0.00000     0.00000
  Local      -8.25193    -8.25193    -4.70140     8.44877     0.00000     0.00000
  n-local   563.24297   563.24298   563.34386    -1.15461     0.00001     0.00001
  augment   -26.63529   -26.63529   -26.42232     0.04058    -0.00001    -0.00001
  Kinetic   486.24787   486.24785   486.77317     1.26504    -0.00001    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.68210     2.68210     6.44668     0.30722     0.00000     0.00000
  in kB       8.42623     8.42623    20.25322     0.96518     0.00000     0.00000
  external pressure =       12.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.117E+01 0.117E+01 -.224E-06   -.861E+00 -.861E+00 0.000E+00   -.227E+00 -.227E+00 0.000E+00   -.115E-03 -.115E-03 0.300E-12
   -.556E+01 -.111E+01 0.907E-07   0.461E+01 0.631E+00 -.128E-14   0.901E+00 0.309E+00 0.000E+00   -.168E-03 0.235E-02 -.299E-12
   -.311E+01 -.199E+01 -.386E-07   0.279E+01 0.151E+01 0.444E-15   0.326E+00 0.554E+00 0.000E+00   -.223E-02 -.757E-04 0.301E-12
   -.111E+01 -.556E+01 0.907E-07   0.631E+00 0.461E+01 0.122E-14   0.309E+00 0.901E+00 0.000E+00   0.235E-02 -.168E-03 -.402E-12
   -.199E+01 -.311E+01 -.386E-07   0.151E+01 0.279E+01 0.577E-14   0.554E+00 0.326E+00 0.000E+00   -.757E-04 -.223E-02 0.432E-12
   0.492E+01 0.492E+01 -.205E-06   -.493E+01 -.493E+01 0.167E-14   -.279E-01 -.279E-01 0.000E+00   0.354E-03 0.354E-03 -.354E-12
   0.300E+01 0.300E+01 -.189E-06   -.218E+01 -.218E+01 -.239E-14   -.668E+00 -.668E+00 0.000E+00   0.220E-02 0.220E-02 0.388E-12
   0.263E+01 0.263E+01 0.958E-08   -.480E+01 -.480E+01 0.172E-14   0.250E+01 0.250E+01 0.000E+00   -.234E-03 -.234E-03 -.251E-12
   0.930E+00 0.930E+00 -.215E-06   -.967E+00 -.967E+00 -.611E-15   -.198E-02 -.198E-02 0.000E+00   -.104E-02 -.104E-02 0.268E-12
   0.127E+02 -.709E+01 -.170E-07   -.116E+02 0.685E+01 0.122E-14   -.119E+01 0.341E+00 0.000E+00   -.998E-03 -.737E-03 -.319E-12
   0.496E+01 -.282E+00 -.117E-06   -.458E+01 0.295E+00 0.122E-14   -.340E+00 -.175E+00 0.000E+00   0.872E-03 0.146E-02 0.326E-12
   -.709E+01 0.127E+02 -.170E-07   0.685E+01 -.116E+02 0.200E-14   0.341E+00 -.119E+01 0.000E+00   -.737E-03 -.998E-03 -.425E-12
   -.282E+00 0.496E+01 -.117E-06   0.295E+00 -.458E+01 0.500E-15   -.175E+00 -.340E+00 0.000E+00   0.146E-02 0.872E-03 0.433E-12
   -.109E+02 -.109E+02 0.310E-07   0.106E+02 0.106E+02 -.361E-14   0.277E+00 0.277E+00 0.000E+00   0.861E-03 0.861E-03 -.405E-12
   -.480E+01 -.480E+01 0.528E-07   0.395E+01 0.395E+01 0.361E-14   0.692E+00 0.692E+00 0.000E+00   -.133E-02 -.133E-02 0.422E-12
   0.115E+02 -.247E+01 0.111E+02   -.103E+02 0.209E+01 -.106E+02   -.116E+01 0.347E+00 -.459E+00   -.138E-03 -.105E-02 0.583E-03
   0.115E+02 -.247E+01 -.111E+02   -.103E+02 0.209E+01 0.106E+02   -.116E+01 0.347E+00 0.459E+00   -.138E-03 -.105E-02 -.583E-03
   0.155E+01 0.393E+01 0.802E+01   -.120E+01 -.359E+01 -.756E+01   -.349E+00 -.398E+00 -.480E+00   -.534E-03 0.135E-02 -.802E-03
   0.155E+01 0.393E+01 -.802E+01   -.120E+01 -.359E+01 0.756E+01   -.349E+00 -.398E+00 0.480E+00   -.534E-03 0.135E-02 0.802E-03
   -.116E+02 -.654E+00 0.126E+02   0.109E+02 0.480E+00 -.120E+02   0.694E+00 0.172E+00 -.608E+00   -.303E-03 -.809E-03 -.995E-03
   -.116E+02 -.654E+00 -.126E+02   0.109E+02 0.480E+00 0.120E+02   0.694E+00 0.172E+00 0.608E+00   -.303E-03 -.809E-03 0.995E-03
   0.277E+00 -.934E+00 0.590E+01   0.315E+00 0.628E+00 -.527E+01   -.625E+00 0.336E+00 -.523E+00   0.265E-03 0.126E-02 0.964E-03
   0.277E+00 -.934E+00 -.590E+01   0.315E+00 0.628E+00 0.527E+01   -.625E+00 0.336E+00 0.523E+00   0.265E-03 0.126E-02 -.964E-03
   -.247E+01 0.115E+02 0.111E+02   0.209E+01 -.103E+02 -.106E+02   0.347E+00 -.116E+01 -.459E+00   -.105E-02 -.138E-03 0.583E-03
   -.247E+01 0.115E+02 -.111E+02   0.209E+01 -.103E+02 0.106E+02   0.347E+00 -.116E+01 0.459E+00   -.105E-02 -.138E-03 -.583E-03
   -.654E+00 -.116E+02 0.126E+02   0.480E+00 0.109E+02 -.120E+02   0.172E+00 0.694E+00 -.608E+00   -.809E-03 -.303E-03 -.995E-03
   -.654E+00 -.116E+02 -.126E+02   0.480E+00 0.109E+02 0.120E+02   0.172E+00 0.694E+00 0.608E+00   -.809E-03 -.303E-03 0.995E-03
   0.393E+01 0.155E+01 0.802E+01   -.359E+01 -.120E+01 -.756E+01   -.398E+00 -.349E+00 -.480E+00   0.135E-02 -.534E-03 -.802E-03
   0.393E+01 0.155E+01 -.802E+01   -.359E+01 -.120E+01 0.756E+01   -.398E+00 -.349E+00 0.480E+00   0.135E-02 -.534E-03 0.802E-03
   -.934E+00 0.277E+00 0.590E+01   0.628E+00 0.315E+00 -.527E+01   0.336E+00 -.625E+00 -.523E+00   0.126E-02 0.265E-03 0.964E-03
   -.934E+00 0.277E+00 -.590E+01   0.628E+00 0.315E+00 0.527E+01   0.336E+00 -.625E+00 0.523E+00   0.126E-02 0.265E-03 -.964E-03
 -----------------------------------------------------------------------------------------------
   -.130E+01 -.130E+01 -.213E-05   0.291E-13 0.921E-14 0.115E-13   0.130E+01 0.130E+01 0.111E-15   0.127E-02 0.127E-02 0.472E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02528      0.02528      3.99473         0.086231      0.086231      0.000000
     -0.01246      3.99314      0.00000        -0.046924     -0.164107      0.000000
     -0.00629      4.00724      3.99473         0.009136      0.067972      0.000000
      3.99314     -0.01246      0.00000        -0.164107     -0.046924      0.000000
      4.00724     -0.00629      3.99473         0.067972      0.009136      0.000000
      4.01043      4.01043      0.00000        -0.037775     -0.037775      0.000000
      4.03657      4.03657      3.99473         0.147353      0.147353      0.000000
      1.54740      1.54740      0.00000         0.332183      0.332183      0.000000
      2.01546      2.01546      3.99473        -0.039522     -0.039522      0.000000
      2.05896      5.99115      0.00000        -0.054231      0.104585      0.000000
      2.04474      6.00027      3.99473         0.036655     -0.160516      0.000000
      5.99115      2.05896      0.00000         0.104585     -0.054231      0.000000
      6.00027      2.04474      3.99473        -0.160516      0.036655      0.000000
      5.97980      5.97980      0.00000        -0.008088     -0.008088      0.000000
      5.98240      5.98240      3.99473        -0.159493     -0.159493      0.000000
      2.08219     -0.03010      2.08214         0.015287     -0.034322      0.066550
      2.08219     -0.03010      5.90732         0.015287     -0.034322     -0.066550
      2.02324      4.01699      2.00928         0.004498     -0.054924     -0.023944
      2.02324      4.01699      5.98018         0.004498     -0.054924      0.023944
      5.97172      0.00985      2.02903         0.017704     -0.003857     -0.043130
      5.97172      0.00985      5.96043         0.017704     -0.003857      0.043130
      6.02306      4.00277      2.02458        -0.033058      0.031942      0.111612
      6.02306      4.00277      5.96488        -0.033058      0.031942     -0.111612
     -0.03010      2.08219      2.08214        -0.034322      0.015287      0.066550
     -0.03010      2.08219      5.90732        -0.034322      0.015287     -0.066550
      0.00985      5.97172      2.02903        -0.003857      0.017704     -0.043130
      0.00985      5.97172      5.96043        -0.003857      0.017704      0.043130
      4.01699      2.02324      2.00928        -0.054924      0.004498     -0.023944
      4.01699      2.02324      5.98018        -0.054924      0.004498      0.023944
      4.00277      6.02306      2.02458         0.031942     -0.033058      0.111612
      4.00277      6.02306      5.96488         0.031942     -0.033058     -0.111612
 -----------------------------------------------------------------------------------
    total drift:                               -0.000557     -0.000557     -0.000002
 d Force = 0.6179085E-01[ 0.408E-01, 0.828E-01]  d Energy = 0.6214112E-01-0.350E-03
 d Force =-0.7574297E+00[-0.942E+00,-0.573E+00]  d Ewald  =-0.7574912E+00 0.615E-04


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


    POTLOK:  cpu time    1.18: real time    1.18


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.00254     -0.00254      0.00000
      0.02739      0.01905      0.00000
      0.00285      0.04630      0.00000
      0.01905      0.02739      0.00000
      0.04630      0.00285      0.00000
      0.02258      0.02258      0.00000
      0.03176      0.03176      0.00000
     -0.68567     -0.68567      0.00000
      0.03050      0.03050      0.00000
     -0.00708      0.06985      0.00000
      0.02814      0.01178      0.00000
      0.06985     -0.00708      0.00000
      0.01178      0.02814      0.00000
      0.05843      0.05843      0.00000
      0.01111      0.01111      0.00000
      0.03066     -0.01776      0.01260
      0.03066     -0.01776     -0.01260
      0.01546      0.04327      0.01046
      0.01546      0.04327     -0.01046
      0.03976      0.02265     -0.01577
      0.03976      0.02265      0.01577
      0.02006      0.01369      0.02829
      0.02006      0.01369     -0.02829
     -0.01776      0.03066      0.01260
     -0.01776      0.03066     -0.01260
      0.02265      0.03976     -0.01577
      0.02265      0.03976      0.01577
      0.04327      0.01546      0.01046
      0.04327      0.01546     -0.01046
      0.01369      0.02006      0.02829
      0.01369      0.02006     -0.02829

 NEB: forces: par spring, perp REAL, dneb     0.008336    0.637044    0.000000
 NEB: distance to prev, next image, angle between     0.751608    0.753275  170.951285
 NEB: projections on to tangent (spring, REAL)     0.008336   -0.429692

  FORCES: max atom, RMS     0.228063    0.114426
  FORCE total and by dimension    0.637098    0.161265
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.682E-01   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1031
 eigenvalue spectrum of G is  2.1031


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


    WAVPRE:  cpu time    0.36: real time    0.36
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.21: real time    0.22
     LOOP+:  cpu time   38.15: real time   38.17
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.22: real time    1.22
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.05: real time    4.05
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.49: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.86: real time    5.86

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.2882438E-01  (-0.3201696E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9959417 magnetization 

 Broyden mixing:
  rms(total) = 0.27125E-01    rms(broyden)= 0.27125E-01
  rms(prec ) = 0.70576E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.98914842
  -1/2 Hartree   DENC   =       -30.46821063
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47618698
  PAW double counting   =      1103.91657325     -113.70571545
  entropy T*S    EENTRO =        -0.03479601
  eigenvalues    EBANDS =       343.84543897
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.56011905 eV

  energy without entropy =      -99.52532303  energy(sigma->0) =      -99.54852037


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.24: real time    4.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.00: real time    6.01

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.4357233E-02  (-0.4195092E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9958230 magnetization 

 Broyden mixing:
  rms(total) = 0.85602E-02    rms(broyden)= 0.85601E-02
  rms(prec ) = 0.22588E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0032
  1.0032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.98914842
  -1/2 Hartree   DENC   =       -30.50604459
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47484625
  PAW double counting   =      1103.94237205     -113.73285945
  entropy T*S    EENTRO =        -0.03616541
  eigenvalues    EBANDS =       343.88900402
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.55576181 eV

  energy without entropy =      -99.51959640  energy(sigma->0) =      -99.54370668


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.38: real time    4.38
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.15: real time    6.15

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.3991445E-03  (-0.2962289E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9957569 magnetization 

 Broyden mixing:
  rms(total) = 0.41975E-02    rms(broyden)= 0.41974E-02
  rms(prec ) = 0.73274E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2039
  0.8105  1.5973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.98914842
  -1/2 Hartree   DENC   =       -30.48546542
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47498107
  PAW double counting   =      1103.93985396     -113.73023681
  entropy T*S    EENTRO =        -0.03686456
  eigenvalues    EBANDS =       343.86955341
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.55536267 eV

  energy without entropy =      -99.51849810  energy(sigma->0) =      -99.54307448


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




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


    POTLOK:  cpu time    1.14: real time    1.14
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.25: real time    4.25
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.46: real time    5.47

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.3243175E-04  (-0.4013401E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9957569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.98914842
  -1/2 Hartree   DENC   =       -30.48917861
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47468523
  PAW double counting   =      1103.94310028     -113.73365810
  entropy T*S    EENTRO =        -0.03698711
  eigenvalues    EBANDS =       343.87330072
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.55533024 eV

  energy without entropy =      -99.51834312  energy(sigma->0) =      -99.54300120


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6892       2 -72.8274       3 -72.2277       4 -72.8274       5 -72.2277
       6 -72.3028       7 -72.5423       8 -72.9260       9 -72.6058      10 -72.8237
      11 -72.4935      12 -72.8237      13 -72.4935      14 -72.6063      15 -72.5862
      16 -72.6635      17 -72.6635      18 -72.7275      19 -72.7275      20 -72.7950
      21 -72.7950      22 -72.6210      23 -72.6210      24 -72.6635      25 -72.6635
      26 -72.7950      27 -72.7950      28 -72.7275      29 -72.7275      30 -72.6210
      31 -72.6210
 
 
 
 E-fermi :   8.2041     XC(G=0): -10.1707     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2448      2.00000
      2      -1.1712      2.00000
      3      -1.0199      2.00000
      4      -0.9963      2.00000
      5      -0.9788      2.00000
      6      -0.8565      2.00000
      7      -0.5849      2.00000
      8       1.0549      2.00000
      9       1.0972      2.00000
     10       1.2059      2.00000
     11       1.2116      2.00000
     12       1.2582      2.00000
     13       1.2811      2.00000
     14       1.2925      2.00000
     15       1.3228      2.00000
     16       1.4595      2.00000
     17       1.4867      2.00000
     18       1.5530      2.00000
     19       2.2562      2.00000
     20       3.3018      2.00000
     21       3.4712      2.00000
     22       3.5139      2.00000
     23       3.5294      2.00000
     24       3.6219      2.00000
     25       3.6551      2.00000
     26       3.7851      2.00000
     27       4.4145      2.00000
     28       5.1668      2.00000
     29       5.1830      2.00000
     30       5.1993      2.00000
     31       6.4542      2.00000
     32       6.5416      2.00000
     33       6.7619      2.00000
     34       6.9759      2.00000
     35       7.0663      2.00000
     36       7.1195      2.00000
     37       7.1245      2.00000
     38       7.1436      2.00000
     39       7.2292      2.00000
     40       7.2718      2.00000
     41       7.3238      2.00000
     42       7.4356      2.00000
     43       7.6118      2.00023
     44       7.6244      2.00033
     45       7.6511      2.00065
     46       7.9987      2.05544
     47       8.2767      0.42861
     48       8.2861      0.36662
     49       8.3400      0.09501
     50       8.3435      0.08261
     51       8.5625     -0.02950
     52       9.0790      0.00000
     53       9.1987      0.00000
     54       9.2280      0.00000
     55       9.2675      0.00000
     56       9.3287      0.00000
     57       9.3387      0.00000
     58       9.3582      0.00000
     59       9.3683      0.00000
     60       9.3794      0.00000
     61       9.4305      0.00000
     62       9.4502      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
  8.445  -0.006  -0.001   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   1.987   0.000   0.000  -0.026   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.026   0.000
 -0.001   0.000   0.000   0.000   1.987   0.000   0.000  -0.026
  0.000   0.000  -0.026   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.026   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.026   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.142  -0.570   0.000   0.000   0.000  -0.004   0.000  -0.004
 -0.570   0.477  -0.010   0.000  -0.010   0.003   0.000   0.003
  0.000  -0.010   0.846   0.000   0.001  -0.164   0.000   0.001
  0.000   0.000   0.000   0.790   0.000   0.000  -0.158   0.000
  0.000  -0.010   0.001   0.000   0.846   0.001   0.000  -0.164
 -0.004   0.003  -0.164   0.000   0.001   0.040   0.000   0.000
  0.000   0.000   0.000  -0.158   0.000   0.000   0.039   0.000
 -0.004   0.003   0.001   0.000  -0.164   0.000   0.000   0.040


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.555330 eV

  energy  without entropy=      -99.518343  energy(sigma->0) =      -99.543001
 
    CHARGE:  cpu time    0.49: real time    0.49
    FORLOC:  cpu time    0.28: real time    0.28
    FORNL :  cpu time    1.63: real time    1.63
    STRESS:  cpu time    2.04: real time    2.04
    FORCOR:  cpu time    1.33: real time    1.33
    FORHAR:  cpu time    0.53: real time    0.53
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -750.57443  -750.57443  -746.84929    -7.51884     0.00000     0.00000
  Hartree    11.87842    11.87842     6.73945    -0.85147     0.00000     0.00000
  E(xc)    -266.47791  -266.47791  -266.52170     0.07666     0.00000     0.00000
  Local      -8.81060    -8.81060    -4.07315     8.43525     0.00000     0.00000
  n-local   563.42722   563.42722   563.19918    -1.11745     0.00000     0.00000
  augment   -26.64987   -26.64987   -26.40419     0.03672     0.00000     0.00000
  Kinetic   486.20963   486.20963   486.78812     1.42756     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.67314     2.67314     6.54909     0.48843     0.00000     0.00000
  in kB       8.39808     8.39808    20.57496     1.53447     0.00000     0.00000
  external pressure =       12.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.161E+01 0.161E+01 -.193E-06   -.118E+01 -.118E+01 -.500E-15   -.355E+00 -.355E+00 0.000E+00   0.181E-02 0.181E-02 -.114E-12
   -.563E+01 -.149E+01 0.144E-06   0.464E+01 0.848E+00 -.555E-16   0.952E+00 0.505E+00 0.000E+00   0.224E-02 0.616E-03 0.143E-12
   -.338E+01 -.199E+01 -.497E-07   0.305E+01 0.155E+01 -.944E-15   0.349E+00 0.496E+00 0.000E+00   0.813E-04 -.379E-02 -.153E-12
   -.149E+01 -.563E+01 0.144E-06   0.848E+00 0.464E+01 -.222E-15   0.505E+00 0.952E+00 0.000E+00   0.616E-03 0.224E-02 0.276E-12
   -.199E+01 -.338E+01 -.497E-07   0.155E+01 0.305E+01 -.255E-14   0.496E+00 0.349E+00 0.000E+00   -.379E-02 0.813E-04 -.268E-12
   0.472E+01 0.472E+01 -.179E-06   -.477E+01 -.477E+01 0.777E-15   0.272E-01 0.272E-01 0.000E+00   -.134E-02 -.134E-02 0.278E-12
   0.385E+01 0.385E+01 -.103E-06   -.281E+01 -.281E+01 0.833E-15   -.928E+00 -.928E+00 0.000E+00   -.206E-02 -.206E-02 -.309E-12
   0.271E+01 0.271E+01 0.233E-07   -.487E+01 -.487E+01 0.538E-14   0.246E+01 0.246E+01 0.000E+00   -.646E-03 -.646E-03 0.138E-12
   0.718E+00 0.718E+00 -.199E-06   -.814E+00 -.814E+00 -.239E-14   0.746E-01 0.746E-01 0.000E+00   0.198E-03 0.198E-03 -.148E-12
   0.127E+02 -.663E+01 -.623E-07   -.116E+02 0.657E+01 0.200E-14   -.117E+01 0.166E+00 0.000E+00   -.127E-03 -.236E-02 0.132E-12
   0.543E+01 -.524E+00 -.313E-07   -.499E+01 0.425E+00 0.999E-15   -.412E+00 -.396E-01 0.000E+00   0.154E-02 0.202E-02 -.119E-12
   -.663E+01 0.127E+02 -.623E-07   0.657E+01 -.116E+02 0.228E-14   0.166E+00 -.117E+01 0.000E+00   -.236E-02 -.127E-03 0.308E-12
   -.524E+00 0.543E+01 -.313E-07   0.425E+00 -.499E+01 0.400E-14   -.396E-01 -.412E+00 0.000E+00   0.202E-02 0.154E-02 -.312E-12
   -.107E+02 -.107E+02 0.392E-07   0.105E+02 0.105E+02 0.833E-15   0.230E+00 0.230E+00 0.000E+00   -.546E-03 -.546E-03 0.248E-12
   -.578E+01 -.578E+01 0.649E-07   0.470E+01 0.470E+01 0.611E-15   0.955E+00 0.955E+00 0.000E+00   -.251E-03 -.251E-03 -.248E-12
   0.116E+02 -.264E+01 0.112E+02   -.104E+02 0.221E+01 -.107E+02   -.120E+01 0.416E+00 -.528E+00   0.974E-03 0.970E-03 -.281E-02
   0.116E+02 -.264E+01 -.112E+02   -.104E+02 0.221E+01 0.107E+02   -.120E+01 0.416E+00 0.528E+00   0.974E-03 0.970E-03 0.281E-02
   0.163E+01 0.383E+01 0.815E+01   -.127E+01 -.355E+01 -.768E+01   -.353E+00 -.346E+00 -.471E+00   -.534E-03 -.209E-03 -.421E-02
   0.163E+01 0.383E+01 -.815E+01   -.127E+01 -.355E+01 0.768E+01   -.353E+00 -.346E+00 0.471E+00   -.534E-03 -.209E-03 0.421E-02
   -.116E+02 -.670E+00 0.125E+02   0.109E+02 0.484E+00 -.120E+02   0.645E+00 0.165E+00 -.566E+00   -.192E-02 0.251E-02 -.434E-02
   -.116E+02 -.670E+00 -.125E+02   0.109E+02 0.484E+00 0.120E+02   0.645E+00 0.165E+00 0.566E+00   -.192E-02 0.251E-02 0.434E-02
   0.161E+00 -.817E+00 0.674E+01   0.415E+00 0.544E+00 -.593E+01   -.618E+00 0.310E+00 -.711E+00   0.726E-03 -.270E-02 -.369E-02
   0.161E+00 -.817E+00 -.674E+01   0.415E+00 0.544E+00 0.593E+01   -.618E+00 0.310E+00 0.711E+00   0.726E-03 -.270E-02 0.369E-02
   -.264E+01 0.116E+02 0.112E+02   0.221E+01 -.104E+02 -.107E+02   0.416E+00 -.120E+01 -.528E+00   0.970E-03 0.974E-03 -.281E-02
   -.264E+01 0.116E+02 -.112E+02   0.221E+01 -.104E+02 0.107E+02   0.416E+00 -.120E+01 0.528E+00   0.970E-03 0.974E-03 0.281E-02
   -.670E+00 -.116E+02 0.125E+02   0.484E+00 0.109E+02 -.120E+02   0.165E+00 0.645E+00 -.566E+00   0.251E-02 -.192E-02 -.434E-02
   -.670E+00 -.116E+02 -.125E+02   0.484E+00 0.109E+02 0.120E+02   0.165E+00 0.645E+00 0.566E+00   0.251E-02 -.192E-02 0.434E-02
   0.383E+01 0.163E+01 0.815E+01   -.355E+01 -.127E+01 -.768E+01   -.346E+00 -.353E+00 -.471E+00   -.209E-03 -.534E-03 -.421E-02
   0.383E+01 0.163E+01 -.815E+01   -.355E+01 -.127E+01 0.768E+01   -.346E+00 -.353E+00 0.471E+00   -.209E-03 -.534E-03 0.421E-02
   -.817E+00 0.161E+00 0.674E+01   0.544E+00 0.415E+00 -.593E+01   0.310E+00 -.618E+00 -.711E+00   -.270E-02 0.726E-03 -.369E-02
   -.817E+00 0.161E+00 -.674E+01   0.544E+00 0.415E+00 0.593E+01   0.310E+00 -.618E+00 0.711E+00   -.270E-02 0.726E-03 0.369E-02
 -----------------------------------------------------------------------------------------------
   -.135E+01 -.135E+01 -.184E-05   0.309E-13 0.189E-14 0.444E-14   0.136E+01 0.136E+01 0.000E+00   -.298E-02 -.298E-02 -.265E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03084      0.03084      3.99473         0.068495      0.068495      0.000000
     -0.01507      3.98262      0.00000        -0.045099     -0.137617      0.000000
     -0.00644      4.01234      3.99473         0.016550      0.049262      0.000000
      3.98262     -0.01507      0.00000        -0.137617     -0.045099      0.000000
      4.01234     -0.00644      3.99473         0.049262      0.016550      0.000000
      4.00825      4.00825      0.00000        -0.024911     -0.024911      0.000000
      4.04719      4.04719      3.99473         0.108699      0.108699      0.000000
      1.54957      1.54957      0.00000         0.294181      0.294181      0.000000
      2.01369      2.01369      3.99473        -0.020855     -0.020855      0.000000
      2.05562      6.00017      0.00000        -0.054527      0.103324      0.000000
      2.04862      5.99087      3.99473         0.033162     -0.136264      0.000000
      6.00017      2.05562      0.00000         0.103324     -0.054527      0.000000
      5.99087      2.04862      3.99473        -0.136264      0.033162      0.000000
      5.98133      5.98133      0.00000        -0.008762     -0.008762      0.000000
      5.97229      5.97229      3.99473        -0.124592     -0.124592      0.000000
      2.08488     -0.03383      2.08749        -0.004691     -0.008045      0.038024
      2.08488     -0.03383      5.90197        -0.004691     -0.008045     -0.038024
      2.02401      4.01461      2.00781         0.012941     -0.064171     -0.011523
      2.02401      4.01461      5.98165         0.012941     -0.064171      0.011523
      5.97399      0.01012      2.02555         0.028062     -0.018055     -0.036663
      5.97399      0.01012      5.96391         0.028062     -0.018055      0.036663
      6.02237      4.00467      2.03276        -0.041384      0.034819      0.095447
      6.02237      4.00467      5.95671        -0.041384      0.034819     -0.095447
     -0.03383      2.08488      2.08749        -0.008045     -0.004691      0.038024
     -0.03383      2.08488      5.90197        -0.008045     -0.004691     -0.038024
      0.01012      5.97399      2.02555        -0.018055      0.028062     -0.036663
      0.01012      5.97399      5.96391        -0.018055      0.028062      0.036663
      4.01461      2.02401      2.00781        -0.064171      0.012941     -0.011523
      4.01461      2.02401      5.98165        -0.064171      0.012941      0.011523
      4.00467      6.02237      2.03276         0.034819     -0.041384      0.095447
      4.00467      6.02237      5.95671         0.034819     -0.041384     -0.095447
 -----------------------------------------------------------------------------------
    total drift:                               -0.000030     -0.000030     -0.000002
 d Force = 0.2402262E-01[ 0.215E-01, 0.265E-01]  d Energy = 0.2403234E-01-0.971E-05
 d Force =-0.1952399E+00[-0.233E+00,-0.157E+00]  d Ewald  =-0.1952080E+00-0.319E-04


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


    POTLOK:  cpu time    1.20: real time    1.20


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.01050     -0.01050      0.00000
      0.03960      0.01803      0.00000
      0.00325      0.05553      0.00000
      0.01803      0.03960      0.00000
      0.05553      0.00325      0.00000
      0.01842      0.01842      0.00000
      0.02687      0.02687      0.00000
     -0.68403     -0.68403      0.00000
      0.03328      0.03328      0.00000
     -0.01158      0.07226      0.00000
      0.02263      0.00784      0.00000
      0.07226     -0.01158      0.00000
      0.00784      0.02263      0.00000
      0.06292      0.06292      0.00000
      0.01504      0.01504      0.00000
      0.03141     -0.01724      0.01771
      0.03141     -0.01724     -0.01771
      0.01614      0.04186      0.00887
      0.01614      0.04186     -0.00887
      0.04078      0.02034     -0.01452
      0.04078      0.02034      0.01452
      0.01466      0.01727      0.02952
      0.01466      0.01727     -0.02952
     -0.01724      0.03141      0.01771
     -0.01724      0.03141     -0.01771
      0.02034      0.04078     -0.01452
      0.02034      0.04078      0.01452
      0.04186      0.01614      0.00887
      0.04186      0.01614     -0.00887
      0.01727      0.01466      0.02952
      0.01727      0.01466     -0.02952

 NEB: forces: par spring, perp REAL, dneb     0.008942    0.536542    0.000000
 NEB: distance to prev, next image, angle between     0.756479    0.758267  168.117427
 NEB: projections on to tangent (spring, REAL)     0.008942   -0.383777

  FORCES: max atom, RMS     0.168648    0.096379
  FORCE total and by dimension    0.536617    0.133186
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.444E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.7725
 eigenvalue spectrum of G is  3.2454  4.2997


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


    WAVPRE:  cpu time    0.36: real time    0.36
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   32.04: real time   32.06
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.83: real time    3.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.49: real time    0.49
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.58

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.7462708E-01  (-0.2045945E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9966676 magnetization 

 Broyden mixing:
  rms(total) = 0.69939E-01    rms(broyden)= 0.69938E-01
  rms(prec ) = 0.18180E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.65284492
  -1/2 Hartree   DENC   =       -30.81974443
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48405482
  PAW double counting   =      1103.94497277     -113.73561637
  entropy T*S    EENTRO =        -0.00588929
  eigenvalues    EBANDS =       343.77126107
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62998974 eV

  energy without entropy =      -99.62410046  energy(sigma->0) =      -99.62802665


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.82: real time    3.82
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.58

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.3077916E-01  (-0.2532719E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9965314 magnetization 

 Broyden mixing:
  rms(total) = 0.21154E-01    rms(broyden)= 0.21154E-01
  rms(prec ) = 0.51396E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0289
  1.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.65284492
  -1/2 Hartree   DENC   =       -30.93111724
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47724366
  PAW double counting   =      1104.03771322     -113.83319876
  entropy T*S    EENTRO =        -0.02025465
  eigenvalues    EBANDS =       343.92580918
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.59921059 eV

  energy without entropy =      -99.57895594  energy(sigma->0) =      -99.59245904


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.46: real time    4.46
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.21: real time    6.21

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.2085873E-02  (-0.1661434E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9962206 magnetization 

 Broyden mixing:
  rms(total) = 0.10636E-01    rms(broyden)= 0.10636E-01
  rms(prec ) = 0.18548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2496
  0.8522  1.6471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.65284492
  -1/2 Hartree   DENC   =       -30.89581058
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47608389
  PAW double counting   =      1104.04354757     -113.83951699
  entropy T*S    EENTRO =        -0.02092362
  eigenvalues    EBANDS =       343.89258148
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.59712472 eV

  energy without entropy =      -99.57620110  energy(sigma->0) =      -99.59015018


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.31: real time    4.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.49: real time    0.49
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.07: real time    6.07

 eigenvalue-minimisations  :   146
 total energy-change (2. order) : 0.2322135E-03  (-0.2499614E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9961401 magnetization 

 Broyden mixing:
  rms(total) = 0.43846E-02    rms(broyden)= 0.43846E-02
  rms(prec ) = 0.64993E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2574
  1.8405  1.0418  0.8901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.65284492
  -1/2 Hartree   DENC   =       -30.91317197
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47406355
  PAW double counting   =      1104.06524902     -113.86233456
  entropy T*S    EENTRO =        -0.02125005
  eigenvalues    EBANDS =       343.90959729
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.59689250 eV

  energy without entropy =      -99.57564245  energy(sigma->0) =      -99.58980915


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.71: real time    3.71
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.95: real time    4.95

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.1088885E-04  (-0.1551996E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9961401 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.65284492
  -1/2 Hartree   DENC   =       -30.91940589
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47298947
  PAW double counting   =      1104.07678080     -113.87439103
  entropy T*S    EENTRO =        -0.02132633
  eigenvalues    EBANDS =       343.91534721
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.59690339 eV

  energy without entropy =      -99.57557706  energy(sigma->0) =      -99.58979461


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6732       2 -72.8213       3 -72.2258       4 -72.8213       5 -72.2258
       6 -72.3165       7 -72.4743       8 -72.9469       9 -72.5949      10 -72.8338
      11 -72.4787      12 -72.8338      13 -72.4787      14 -72.6146      15 -72.5546
      16 -72.6704      17 -72.6704      18 -72.7227      19 -72.7227      20 -72.8021
      21 -72.8021      22 -72.6155      23 -72.6155      24 -72.6704      25 -72.6704
      26 -72.8021      27 -72.8021      28 -72.7227      29 -72.7227      30 -72.6155
      31 -72.6155
 
 
 
 E-fermi :   8.2029     XC(G=0): -10.1708     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2458      2.00000
      2      -1.1753      2.00000
      3      -1.0097      2.00000
      4      -0.9944      2.00000
      5      -0.9583      2.00000
      6      -0.8651      2.00000
      7      -0.5952      2.00000
      8       1.0556      2.00000
      9       1.1112      2.00000
     10       1.2115      2.00000
     11       1.2293      2.00000
     12       1.2632      2.00000
     13       1.2817      2.00000
     14       1.2907      2.00000
     15       1.3254      2.00000
     16       1.4499      2.00000
     17       1.4908      2.00000
     18       1.5508      2.00000
     19       2.2448      2.00000
     20       3.3065      2.00000
     21       3.4735      2.00000
     22       3.5165      2.00000
     23       3.5331      2.00000
     24       3.6262      2.00000
     25       3.6580      2.00000
     26       3.7825      2.00000
     27       4.4199      2.00000
     28       5.1671      2.00000
     29       5.1833      2.00000
     30       5.1885      2.00000
     31       6.4510      2.00000
     32       6.5407      2.00000
     33       6.7593      2.00000
     34       6.9782      2.00000
     35       7.0653      2.00000
     36       7.1034      2.00000
     37       7.1643      2.00000
     38       7.1922      2.00000
     39       7.2220      2.00000
     40       7.2786      2.00000
     41       7.3043      2.00000
     42       7.4403      2.00000
     43       7.5909      2.00013
     44       7.6009      2.00018
     45       7.6510      2.00067
     46       7.9785      2.06717
     47       8.2492      0.61969
     48       8.2983      0.28569
     49       8.3484      0.06162
     50       8.3761     -0.01008
     51       8.5731     -0.02508
     52       9.0827      0.00000
     53       9.1960      0.00000
     54       9.2190      0.00000
     55       9.2681      0.00000
     56       9.3264      0.00000
     57       9.3301      0.00000
     58       9.3421      0.00000
     59       9.3810      0.00000
     60       9.3821      0.00000
     61       9.4472      0.00000
     62       9.4711      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
  8.445  -0.006  -0.001   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   1.987   0.000   0.000  -0.026   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.026   0.000
 -0.001   0.000   0.000   0.000   1.987   0.000   0.000  -0.026
  0.000   0.000  -0.026   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.026   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.026   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.143  -0.569   0.003   0.000   0.003  -0.008   0.000  -0.008
 -0.569   0.474  -0.018   0.000  -0.018   0.007   0.000   0.007
  0.003  -0.018   0.850   0.000   0.009  -0.164   0.000  -0.001
  0.000   0.000   0.000   0.791   0.000   0.000  -0.159   0.000
  0.003  -0.018   0.009   0.000   0.850  -0.001   0.000  -0.164
 -0.008   0.007  -0.164   0.000  -0.001   0.040   0.000   0.000
  0.000   0.000   0.000  -0.159   0.000   0.000   0.040   0.000
 -0.008   0.007  -0.001   0.000  -0.164   0.000   0.000   0.040


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.596903 eV

  energy  without entropy=      -99.575577  energy(sigma->0) =      -99.589795
 
    CHARGE:  cpu time    0.51: real time    0.51
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.65: real time    1.65
    STRESS:  cpu time    2.03: real time    2.03
    FORCOR:  cpu time    1.30: real time    1.30
    FORHAR:  cpu time    0.54: real time    0.54
    MIXING:  cpu time    0.04: real time    0.04

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -749.85619  -749.85619  -747.94929    -7.57964     0.00000     0.00000
  Hartree    12.33428    12.33428     6.25593    -1.34183     0.00000     0.00000
  E(xc)    -266.52189  -266.52189  -266.51288     0.06179     0.00000     0.00000
  Local     -10.33696   -10.33696    -2.04138     9.01049     0.00000     0.00000
  n-local   564.01941   564.01941   563.00008    -0.96039     0.00000     0.00000
  augment   -26.68697   -26.68698   -26.35977     0.02367     0.00000     0.00000
  Kinetic   486.10471   486.10471   486.90935     1.82257     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.72706     2.72706     6.97273     1.03666     0.00000     0.00000
  in kB       8.56748     8.56748    21.90588     3.25684     0.00000     0.00000
  external pressure =       13.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.256E+01 0.256E+01 -.319E-07   -.191E+01 -.191E+01 0.167E-14   -.624E+00 -.624E+00 0.000E+00   -.176E-02 -.176E-02 0.383E-13
   -.575E+01 -.258E+01 0.149E-06   0.466E+01 0.149E+01 -.333E-15   0.106E+01 0.101E+01 0.000E+00   -.175E-02 0.431E-02 -.421E-13
   -.386E+01 -.193E+01 -.157E-07   0.352E+01 0.158E+01 -.250E-14   0.362E+00 0.329E+00 0.000E+00   -.372E-02 0.163E-02 0.459E-13
   -.258E+01 -.575E+01 0.149E-06   0.149E+01 0.466E+01 0.383E-14   0.101E+01 0.106E+01 0.000E+00   0.431E-02 -.175E-02 -.969E-13
   -.193E+01 -.386E+01 -.157E-07   0.158E+01 0.352E+01 0.111E-15   0.329E+00 0.362E+00 0.000E+00   0.163E-02 -.372E-02 0.863E-13
   0.425E+01 0.425E+01 -.116E-06   -.438E+01 -.438E+01 0.261E-14   0.136E+00 0.136E+00 0.000E+00   0.132E-02 0.132E-02 -.107E-12
   0.583E+01 0.583E+01 0.610E-09   -.428E+01 -.428E+01 0.244E-14   -.156E+01 -.156E+01 0.000E+00   0.472E-02 0.472E-02 0.103E-12
   0.278E+01 0.278E+01 0.611E-07   -.496E+01 -.496E+01 0.122E-14   0.240E+01 0.240E+01 0.000E+00   -.227E-02 -.227E-02 -.963E-13
   0.409E+00 0.409E+00 -.123E-06   -.597E+00 -.597E+00 -.278E-15   0.201E+00 0.201E+00 0.000E+00   -.242E-02 -.242E-02 0.909E-13
   0.125E+02 -.529E+01 -.100E-06   -.115E+02 0.570E+01 -.444E-15   -.109E+01 -.319E+00 0.000E+00   -.233E-02 0.263E-03 -.151E-13
   0.659E+01 -.133E+01 0.129E-06   -.597E+01 0.940E+00 0.444E-15   -.587E+00 0.343E+00 0.000E+00   -.618E-03 0.281E-02 0.742E-14
   -.529E+01 0.125E+02 -.100E-06   0.570E+01 -.115E+02 -.444E-15   -.319E+00 -.109E+01 0.000E+00   0.263E-03 -.233E-02 -.232E-12
   -.133E+01 0.659E+01 0.129E-06   0.940E+00 -.597E+01 -.283E-14   0.343E+00 -.587E+00 0.000E+00   0.281E-02 -.618E-03 0.245E-12
   -.101E+02 -.101E+02 0.493E-07   0.100E+02 0.100E+02 -.333E-15   0.116E+00 0.116E+00 0.000E+00   0.251E-02 0.251E-02 0.874E-13
   -.818E+01 -.818E+01 -.905E-07   0.656E+01 0.656E+01 0.178E-14   0.159E+01 0.159E+01 0.000E+00   -.606E-03 -.606E-03 -.721E-13
   0.115E+02 -.267E+01 0.112E+02   -.104E+02 0.221E+01 -.106E+02   -.120E+01 0.494E+00 -.627E+00   -.100E-02 -.332E-02 0.176E-02
   0.115E+02 -.267E+01 -.112E+02   -.104E+02 0.221E+01 0.106E+02   -.120E+01 0.494E+00 0.627E+00   -.100E-02 -.332E-02 -.176E-02
   0.201E+01 0.327E+01 0.865E+01   -.158E+01 -.319E+01 -.814E+01   -.402E+00 -.144E+00 -.492E+00   -.183E-02 0.331E-02 -.196E-03
   0.201E+01 0.327E+01 -.865E+01   -.158E+01 -.319E+01 0.814E+01   -.402E+00 -.144E+00 0.492E+00   -.183E-02 0.331E-02 0.196E-03
   -.112E+02 -.886E+00 0.123E+02   0.108E+02 0.660E+00 -.119E+02   0.461E+00 0.188E+00 -.455E+00   0.767E-03 -.221E-02 -.191E-03
   -.112E+02 -.886E+00 -.123E+02   0.108E+02 0.660E+00 0.119E+02   0.461E+00 0.188E+00 0.455E+00   0.767E-03 -.221E-02 0.191E-03
   -.431E+00 -.287E+00 0.885E+01   0.906E+00 0.126E+00 -.762E+01   -.509E+00 0.177E+00 -.119E+01   0.152E-02 0.302E-02 0.211E-02
   -.431E+00 -.287E+00 -.885E+01   0.906E+00 0.126E+00 0.762E+01   -.509E+00 0.177E+00 0.119E+01   0.152E-02 0.302E-02 -.211E-02
   -.267E+01 0.115E+02 0.112E+02   0.221E+01 -.104E+02 -.106E+02   0.494E+00 -.120E+01 -.627E+00   -.332E-02 -.100E-02 0.176E-02
   -.267E+01 0.115E+02 -.112E+02   0.221E+01 -.104E+02 0.106E+02   0.494E+00 -.120E+01 0.627E+00   -.332E-02 -.100E-02 -.176E-02
   -.886E+00 -.112E+02 0.123E+02   0.660E+00 0.108E+02 -.119E+02   0.188E+00 0.461E+00 -.455E+00   -.221E-02 0.767E-03 -.191E-03
   -.886E+00 -.112E+02 -.123E+02   0.660E+00 0.108E+02 0.119E+02   0.188E+00 0.461E+00 0.455E+00   -.221E-02 0.767E-03 0.191E-03
   0.327E+01 0.201E+01 0.865E+01   -.319E+01 -.158E+01 -.814E+01   -.144E+00 -.402E+00 -.492E+00   0.331E-02 -.183E-02 -.196E-03
   0.327E+01 0.201E+01 -.865E+01   -.319E+01 -.158E+01 0.814E+01   -.144E+00 -.402E+00 0.492E+00   0.331E-02 -.183E-02 0.196E-03
   -.287E+00 -.431E+00 0.885E+01   0.126E+00 0.906E+00 -.762E+01   0.177E+00 -.509E+00 -.119E+01   0.302E-02 0.152E-02 0.211E-02
   -.287E+00 -.431E+00 -.885E+01   0.126E+00 0.906E+00 0.762E+01   0.177E+00 -.509E+00 0.119E+01   0.302E-02 0.152E-02 -.211E-02
 -----------------------------------------------------------------------------------------------
   -.149E+01 -.149E+01 -.127E-05   -.738E-14 0.244E-14 -.266E-14   0.149E+01 0.149E+01 -.222E-15   0.260E-02 0.260E-02 0.915E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04399      0.04399      3.99473         0.031101      0.031101      0.000000
     -0.02154      3.95586      0.00000        -0.025121     -0.069448      0.000000
     -0.00456      4.02559      3.99473         0.013783     -0.017729      0.000000
      3.95586     -0.02154      0.00000        -0.069448     -0.025121      0.000000
      4.02559     -0.00456      3.99473        -0.017729      0.013783      0.000000
      4.00389      4.00389      0.00000         0.006527      0.006527      0.000000
      4.07180      4.07180      3.99473        -0.010344     -0.010344      0.000000
      1.55490      1.55490      0.00000         0.217724      0.217724      0.000000
      2.01154      2.01154      3.99473         0.011449      0.011449      0.000000
      2.04483      6.02627      0.00000        -0.058694      0.086295      0.000000
      2.05815      5.96549      3.99473         0.033155     -0.042280      0.000000
      6.02627      2.04483      0.00000         0.086295     -0.058694      0.000000
      5.96549      2.05815      3.99473        -0.042280      0.033155      0.000000
      5.98515      5.98515      0.00000        -0.008381     -0.008381      0.000000
      5.94810      5.94810      3.99473        -0.028494     -0.028494      0.000000
      2.08835     -0.03914      2.09811        -0.033333      0.030381     -0.011275
      2.08835     -0.03914      5.89135        -0.033333      0.030381      0.011275
      2.02759      4.00558      2.00558         0.020359     -0.070264      0.009210
      2.02759      4.00558      5.98389         0.020359     -0.070264     -0.009210
      5.98228      0.00840      2.01670         0.036477     -0.040120     -0.027590
      5.98228      0.00840      5.97277         0.036477     -0.040120      0.027590
      6.01725      4.01171      2.05424        -0.032944      0.019673      0.046041
      6.01725      4.01171      5.93522        -0.032944      0.019673     -0.046041
     -0.03914      2.08835      2.09811         0.030381     -0.033333     -0.011275
     -0.03914      2.08835      5.89135         0.030381     -0.033333      0.011275
      0.00840      5.98228      2.01670        -0.040120      0.036477     -0.027590
      0.00840      5.98228      5.97277        -0.040120      0.036477      0.027590
      4.00558      2.02759      2.00558        -0.070264      0.020359      0.009210
      4.00558      2.02759      5.98389        -0.070264      0.020359     -0.009210
      4.01171      6.01725      2.05424         0.019673     -0.032944      0.046041
      4.01171      6.01725      5.93522         0.019673     -0.032944     -0.046041
 -----------------------------------------------------------------------------------
    total drift:                               -0.000786     -0.000786     -0.000001
 d Force = 0.4076140E-01[ 0.248E-01, 0.567E-01]  d Energy = 0.4157315E-01-0.812E-03
 d Force =-0.3372651E+00[-0.589E+00,-0.856E-01]  d Ewald  =-0.3363035E+00-0.962E-03


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


    POTLOK:  cpu time    1.20: real time    1.20


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.02772     -0.02772      0.00000
      0.06870      0.01445      0.00000
      0.00209      0.07243      0.00000
      0.01445      0.06870      0.00000
      0.07243      0.00209      0.00000
      0.01027      0.01027      0.00000
      0.01284      0.01284      0.00000
     -0.67848     -0.67848      0.00000
      0.03583      0.03583      0.00000
     -0.01884      0.07506      0.00000
      0.00855      0.00548      0.00000
      0.07506     -0.01884      0.00000
      0.00548      0.00855      0.00000
      0.07029      0.07029      0.00000
      0.02776      0.02776      0.00000
      0.03236     -0.01607      0.03226
      0.03236     -0.01607     -0.03226
      0.01711      0.03999      0.00372
      0.01711      0.03999     -0.00372
      0.04210      0.01629     -0.01068
      0.04210      0.01629      0.01068
      0.00536      0.02351      0.02636
      0.00536      0.02351     -0.02636
     -0.01607      0.03236      0.03226
     -0.01607      0.03236     -0.03226
      0.01629      0.04210     -0.01068
      0.01629      0.04210      0.01068
      0.03999      0.01711      0.00372
      0.03999      0.01711     -0.00372
      0.02351      0.00536      0.02636
      0.02351      0.00536     -0.02636

 NEB: forces: par spring, perp REAL, dneb     0.026339    0.330009    0.000000
 NEB: distance to prev, next image, angle between     0.777586    0.772318  160.399402
 NEB: projections on to tangent (spring, REAL)    -0.026339   -0.298665

  FORCES: max atom, RMS     0.124362    0.059460
  FORCE total and by dimension    0.331058    0.106734
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.142E-01   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.8619
 eigenvalue spectrum of G is  4.8619


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


    WAVPRE:  cpu time    0.36: real time    0.36
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.21: real time    0.22
     LOOP+:  cpu time   37.89: real time   37.91
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.19: real time    1.19
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.09: real time    4.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.49: real time    0.49
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.88: real time    5.88

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1034209E-01  (-0.1263904E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9963151 magnetization 

 Broyden mixing:
  rms(total) = 0.18753E-01    rms(broyden)= 0.18753E-01
  rms(prec ) = 0.49099E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.83458494
  -1/2 Hartree   DENC   =       -30.79003987
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47875622
  PAW double counting   =      1104.08411029     -113.88202443
  entropy T*S    EENTRO =        -0.01135205
  eigenvalues    EBANDS =       343.95348640
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.60723459 eV

  energy without entropy =      -99.59588254  energy(sigma->0) =      -99.60345057


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




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


    POTLOK:  cpu time    1.18: real time    1.18
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.39: real time    4.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.19: real time    6.19

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.2284086E-02  (-0.1779172E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9963044 magnetization 

 Broyden mixing:
  rms(total) = 0.49626E-02    rms(broyden)= 0.49626E-02
  rms(prec ) = 0.12596E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0096
  1.0096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.83458494
  -1/2 Hartree   DENC   =       -30.80031916
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47680693
  PAW double counting   =      1104.10450297     -113.90350354
  entropy T*S    EENTRO =        -0.01539562
  eigenvalues    EBANDS =       343.96923047
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.60495051 eV

  energy without entropy =      -99.58955488  energy(sigma->0) =      -99.59981863


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




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


    POTLOK:  cpu time    1.14: real time    1.14
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.21: real time    4.21
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.49: real time    0.49
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.95: real time    5.95

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.1109974E-03  (-0.9680286E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9962269 magnetization 

 Broyden mixing:
  rms(total) = 0.26194E-02    rms(broyden)= 0.26194E-02
  rms(prec ) = 0.44776E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2476
  0.8596  1.6356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.83458494
  -1/2 Hartree   DENC   =       -30.79106001
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47644014
  PAW double counting   =      1104.10493154     -113.90397521
  entropy T*S    EENTRO =        -0.01548196
  eigenvalues    EBANDS =       343.95984498
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.60483951 eV

  energy without entropy =      -99.58935755  energy(sigma->0) =      -99.59967886


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




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


    POTLOK:  cpu time    1.10: real time    1.10
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.17: real time    3.17
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.33: real time    4.34

 eigenvalue-minimisations  :   104
 total energy-change (2. order) : 0.1116690E-04  (-0.1015998E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9962269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2247.83458494
  -1/2 Hartree   DENC   =       -30.79433908
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47595120
  PAW double counting   =      1104.10849151     -113.90770378
  entropy T*S    EENTRO =        -0.01555246
  eigenvalues    EBANDS =       343.96288537
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.60482834 eV

  energy without entropy =      -99.58927588  energy(sigma->0) =      -99.59964419


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6704       2 -72.8178       3 -72.2278       4 -72.8178       5 -72.2278
       6 -72.3236       7 -72.4577       8 -72.9408       9 -72.5919      10 -72.8344
      11 -72.4769      12 -72.8344      13 -72.4769      14 -72.6199      15 -72.5493
      16 -72.6691      17 -72.6691      18 -72.7216      19 -72.7216      20 -72.8047
      21 -72.8047      22 -72.6150      23 -72.6150      24 -72.6691      25 -72.6691
      26 -72.8047      27 -72.8047      28 -72.7216      29 -72.7216      30 -72.6150
      31 -72.6150
 
 
 
 E-fermi :   8.2012     XC(G=0): -10.1709     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2450      2.00000
      2      -1.1712      2.00000
      3      -1.0112      2.00000
      4      -0.9928      2.00000
      5      -0.9470      2.00000
      6      -0.8662      2.00000
      7      -0.6040      2.00000
      8       1.0627      2.00000
      9       1.1161      2.00000
     10       1.2138      2.00000
     11       1.2433      2.00000
     12       1.2633      2.00000
     13       1.2734      2.00000
     14       1.2965      2.00000
     15       1.3251      2.00000
     16       1.4507      2.00000
     17       1.4901      2.00000
     18       1.5423      2.00000
     19       2.2384      2.00000
     20       3.3080      2.00000
     21       3.4781      2.00000
     22       3.5157      2.00000
     23       3.5339      2.00000
     24       3.6289      2.00000
     25       3.6586      2.00000
     26       3.7795      2.00000
     27       4.4191      2.00000
     28       5.1685      2.00000
     29       5.1839      2.00000
     30       5.1860      2.00000
     31       6.4512      2.00000
     32       6.5410      2.00000
     33       6.7584      2.00000
     34       6.9844      2.00000
     35       7.0689      2.00000
     36       7.0984      2.00000
     37       7.1789      2.00000
     38       7.2089      2.00000
     39       7.2187      2.00000
     40       7.2764      2.00000
     41       7.3031      2.00000
     42       7.4351      2.00000
     43       7.5883      2.00013
     44       7.5921      2.00014
     45       7.6437      2.00058
     46       7.9807      2.06553
     47       8.2390      0.68667
     48       8.3024      0.25358
     49       8.3495      0.05315
     50       8.3880     -0.03364
     51       8.5685     -0.02615
     52       9.0893      0.00000
     53       9.1881      0.00000
     54       9.2251      0.00000
     55       9.2700      0.00000
     56       9.3259      0.00000
     57       9.3287      0.00000
     58       9.3382      0.00000
     59       9.3830      0.00000
     60       9.3898      0.00000
     61       9.4489      0.00000
     62       9.4686      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
  8.445  -0.006  -0.001   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   1.988   0.000   0.000  -0.026   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.026   0.000
 -0.001   0.000   0.000   0.000   1.988   0.000   0.000  -0.026
  0.000   0.000  -0.026   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.026   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.026   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.143  -0.571   0.003   0.000   0.003  -0.008   0.000  -0.008
 -0.571   0.477  -0.017   0.000  -0.017   0.007   0.000   0.007
  0.003  -0.017   0.852   0.000   0.012  -0.164   0.000  -0.001
  0.000   0.000   0.000   0.792   0.000   0.000  -0.160   0.000
  0.003  -0.017   0.012   0.000   0.852  -0.001   0.000  -0.164
 -0.008   0.007  -0.164   0.000  -0.001   0.039   0.000   0.000
  0.000   0.000   0.000  -0.160   0.000   0.000   0.040   0.000
 -0.008   0.007  -0.001   0.000  -0.164   0.000   0.000   0.039


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.604828 eV

  energy  without entropy=      -99.589276  energy(sigma->0) =      -99.599644
 
    CHARGE:  cpu time    0.50: real time    0.50
    FORLOC:  cpu time    0.28: real time    0.28
    FORNL :  cpu time    1.65: real time    1.65
    STRESS:  cpu time    2.04: real time    2.04
    FORCOR:  cpu time    1.27: real time    1.27
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -749.71713  -749.71713  -748.40915    -7.70390     0.00000     0.00000
  Hartree    12.41121    12.41121     5.98006    -1.55173     0.00000     0.00000
  E(xc)    -266.52705  -266.52705  -266.50412     0.05740     0.00000     0.00000
  Local     -10.65086   -10.65086    -1.14048     9.35881     0.00000     0.00000
  n-local   564.15701   564.15701   562.91219    -0.91024     0.00000     0.00000
  augment   -26.69690   -26.69690   -26.34758     0.01965     0.00000     0.00000
  Kinetic   486.00022   486.00021   487.03767     1.91635     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.64719     2.64719     7.19927     1.18634     0.00000     0.00000
  in kB       8.31656     8.31656    22.61760     3.72707     0.00000     0.00000
  external pressure =       13.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.275E+01 0.275E+01 -.420E-08   -.205E+01 -.205E+01 0.261E-14   -.670E+00 -.670E+00 0.000E+00   0.153E-02 0.153E-02 -.769E-13
   -.573E+01 -.289E+01 0.125E-06   0.464E+01 0.170E+01 -.944E-15   0.107E+01 0.114E+01 0.000E+00   0.671E-03 -.719E-03 0.176E-12
   -.390E+01 -.199E+01 -.438E-08   0.356E+01 0.165E+01 -.500E-15   0.358E+00 0.316E+00 0.000E+00   0.553E-03 -.251E-02 -.145E-12
   -.289E+01 -.573E+01 0.125E-06   0.170E+01 0.464E+01 0.833E-15   0.114E+01 0.107E+01 0.000E+00   -.719E-03 0.671E-03 0.167E-12
   -.199E+01 -.390E+01 -.438E-08   0.165E+01 0.356E+01 -.316E-14   0.316E+00 0.358E+00 0.000E+00   -.251E-02 0.553E-03 -.133E-12
   0.415E+01 0.415E+01 -.113E-06   -.428E+01 -.428E+01 -.144E-14   0.142E+00 0.142E+00 0.000E+00   -.131E-03 -.131E-03 0.403E-12
   0.606E+01 0.606E+01 0.269E-09   -.443E+01 -.443E+01 0.111E-15   -.164E+01 -.164E+01 0.000E+00   -.169E-02 -.169E-02 -.351E-12
   0.275E+01 0.275E+01 0.785E-07   -.493E+01 -.493E+01 -.611E-15   0.239E+01 0.239E+01 0.000E+00   -.216E-02 -.216E-02 0.645E-13
   0.450E+00 0.450E+00 -.111E-06   -.640E+00 -.640E+00 0.111E-14   0.196E+00 0.196E+00 0.000E+00   -.258E-03 -.258E-03 -.765E-13
   0.124E+02 -.485E+01 -.869E-07   -.114E+02 0.540E+01 -.172E-14   -.104E+01 -.472E+00 0.000E+00   0.335E-03 -.117E-03 0.182E-12
   0.688E+01 -.150E+01 0.127E-06   -.620E+01 0.106E+01 0.444E-15   -.651E+00 0.417E+00 0.000E+00   0.633E-03 0.109E-02 -.193E-12
   -.485E+01 0.124E+02 -.869E-07   0.540E+01 -.114E+02 -.361E-14   -.472E+00 -.104E+01 0.000E+00   -.117E-03 0.335E-03 0.313E-12
   -.150E+01 0.688E+01 0.127E-06   0.106E+01 -.620E+01 0.122E-14   0.417E+00 -.651E+00 0.000E+00   0.109E-02 0.633E-03 -.242E-12
   -.997E+01 -.997E+01 0.495E-07   0.987E+01 0.987E+01 0.722E-15   0.871E-01 0.871E-01 0.000E+00   -.215E-04 -.215E-04 0.230E-12
   -.858E+01 -.858E+01 -.122E-06   0.686E+01 0.686E+01 -.422E-14   0.169E+01 0.169E+01 0.000E+00   0.308E-03 0.308E-03 -.202E-12
   0.114E+02 -.252E+01 0.112E+02   -.103E+02 0.207E+01 -.105E+02   -.118E+01 0.477E+00 -.625E+00   -.507E-03 0.200E-02 -.196E-02
   0.114E+02 -.252E+01 -.112E+02   -.103E+02 0.207E+01 0.105E+02   -.118E+01 0.477E+00 0.625E+00   -.507E-03 0.200E-02 0.196E-02
   0.217E+01 0.292E+01 0.885E+01   -.173E+01 -.293E+01 -.832E+01   -.436E+00 -.502E-01 -.519E+00   -.707E-03 -.777E-03 -.105E-02
   0.217E+01 0.292E+01 -.885E+01   -.173E+01 -.293E+01 0.832E+01   -.436E+00 -.502E-01 0.519E+00   -.707E-03 -.777E-03 0.105E-02
   -.110E+02 -.105E+01 0.122E+02   0.106E+02 0.798E+00 -.118E+02   0.384E+00 0.224E+00 -.415E+00   -.383E-03 0.111E-02 -.194E-02
   -.110E+02 -.105E+01 -.122E+02   0.106E+02 0.798E+00 0.118E+02   0.384E+00 0.224E+00 0.415E+00   -.383E-03 0.111E-02 0.194E-02
   -.626E+00 -.924E-01 0.930E+01   0.106E+01 -.181E-01 -.797E+01   -.460E+00 0.125E+00 -.129E+01   0.842E-03 -.164E-02 -.206E-02
   -.626E+00 -.924E-01 -.930E+01   0.106E+01 -.181E-01 0.797E+01   -.460E+00 0.125E+00 0.129E+01   0.842E-03 -.164E-02 0.206E-02
   -.252E+01 0.114E+02 0.112E+02   0.207E+01 -.103E+02 -.105E+02   0.477E+00 -.118E+01 -.625E+00   0.200E-02 -.507E-03 -.196E-02
   -.252E+01 0.114E+02 -.112E+02   0.207E+01 -.103E+02 0.105E+02   0.477E+00 -.118E+01 0.625E+00   0.200E-02 -.507E-03 0.196E-02
   -.105E+01 -.110E+02 0.122E+02   0.798E+00 0.106E+02 -.118E+02   0.224E+00 0.384E+00 -.415E+00   0.111E-02 -.383E-03 -.194E-02
   -.105E+01 -.110E+02 -.122E+02   0.798E+00 0.106E+02 0.118E+02   0.224E+00 0.384E+00 0.415E+00   0.111E-02 -.383E-03 0.194E-02
   0.292E+01 0.217E+01 0.885E+01   -.293E+01 -.173E+01 -.832E+01   -.502E-01 -.436E+00 -.519E+00   -.777E-03 -.707E-03 -.105E-02
   0.292E+01 0.217E+01 -.885E+01   -.293E+01 -.173E+01 0.832E+01   -.502E-01 -.436E+00 0.519E+00   -.777E-03 -.707E-03 0.105E-02
   -.924E-01 -.626E+00 0.930E+01   -.181E-01 0.106E+01 -.797E+01   0.125E+00 -.460E+00 -.129E+01   -.164E-02 0.842E-03 -.206E-02
   -.924E-01 -.626E+00 -.930E+01   -.181E-01 0.106E+01 0.797E+01   0.125E+00 -.460E+00 0.129E+01   -.164E-02 0.842E-03 0.206E-02
 -----------------------------------------------------------------------------------------------
   -.150E+01 -.150E+01 -.113E-05   -.579E-14 0.189E-13 0.178E-14   0.150E+01 0.150E+01 -.222E-15   -.260E-02 -.260E-02 -.252E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04656      0.04656      3.99473         0.028930      0.028930      0.000000
     -0.02253      3.94967      0.00000        -0.016807     -0.054350      0.000000
     -0.00365      4.02696      3.99473         0.010095     -0.026903      0.000000
      3.94967     -0.02253      0.00000        -0.054350     -0.016807      0.000000
      4.02696     -0.00365      3.99473        -0.026903      0.010095      0.000000
      4.00395      4.00395      0.00000         0.012161      0.012161      0.000000
      4.07385      4.07385      3.99473        -0.014421     -0.014421      0.000000
      1.55722      1.55722      0.00000         0.204042      0.204042      0.000000
      2.01247      2.01247      3.99473         0.006217      0.006217      0.000000
      2.04034      6.03461      0.00000        -0.060856      0.077766      0.000000
      2.06104      5.96084      3.99473         0.029364     -0.021585      0.000000
      6.03461      2.04034      0.00000         0.077766     -0.060856      0.000000
      5.96084      2.06104      3.99473        -0.021585      0.029364      0.000000
      5.98612      5.98612      0.00000        -0.010537     -0.010537      0.000000
      5.94459      5.94459      3.99473        -0.029977     -0.029977      0.000000
      2.08742     -0.03831      2.09906        -0.031372      0.029621     -0.019296
      2.08742     -0.03831      5.89040        -0.031372      0.029621      0.019296
      2.02930      4.00148      2.00589         0.006001     -0.054959      0.008984
      2.02930      4.00148      5.98357         0.006001     -0.054959     -0.008984
      5.98569      0.00630      2.01416         0.023115     -0.030352     -0.025561
      5.98569      0.00630      5.97530         0.023115     -0.030352      0.025561
      6.01509      4.01378      2.05923        -0.021920      0.013295      0.039492
      6.01509      4.01378      5.93023        -0.021920      0.013295     -0.039492
     -0.03831      2.08742      2.09906         0.029621     -0.031372     -0.019296
     -0.03831      2.08742      5.89040         0.029621     -0.031372      0.019296
      0.00630      5.98569      2.01416        -0.030352      0.023115     -0.025561
      0.00630      5.98569      5.97530        -0.030352      0.023115      0.025561
      4.00148      2.02930      2.00589        -0.054959      0.006001      0.008984
      4.00148      2.02930      5.98357        -0.054959      0.006001     -0.008984
      4.01378      6.01509      2.05923         0.013295     -0.021920      0.039492
      4.01378      6.01509      5.93023         0.013295     -0.021920     -0.039492
 -----------------------------------------------------------------------------------
    total drift:                               -0.000533     -0.000533     -0.000001
 d Force = 0.7923441E-02[ 0.711E-02, 0.873E-02]  d Energy = 0.7924949E-02-0.151E-05
 d Force = 0.1817213E+00[ 0.165E+00, 0.199E+00]  d Ewald  = 0.1817400E+00-0.187E-04


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


    POTLOK:  cpu time    1.14: real time    1.14


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.02981     -0.02981      0.00000
      0.07361      0.01178      0.00000
     -0.00018      0.07259      0.00000
      0.01178      0.07361      0.00000
      0.07259     -0.00018      0.00000
      0.01043      0.01043      0.00000
      0.01186      0.01186      0.00000
     -0.67812     -0.67812      0.00000
      0.03338      0.03338      0.00000
     -0.01693      0.07451      0.00000
      0.00587      0.00917      0.00000
      0.07451     -0.01693      0.00000
      0.00917      0.00587      0.00000
      0.06841      0.06841      0.00000
      0.03042      0.03042      0.00000
      0.03258     -0.01624      0.03601
      0.03258     -0.01624     -0.03601
      0.01716      0.04102      0.00145
      0.01716      0.04102     -0.00145
      0.04156      0.01660     -0.00920
      0.04156      0.01660      0.00920
      0.00584      0.02301      0.02244
      0.00584      0.02301     -0.02244
     -0.01624      0.03258      0.03601
     -0.01624      0.03258     -0.03601
      0.01660      0.04156     -0.00920
      0.01660      0.04156      0.00920
      0.04102      0.01716      0.00145
      0.04102      0.01716     -0.00145
      0.02301      0.00584      0.02244
      0.02301      0.00584     -0.02244

 NEB: forces: par spring, perp REAL, dneb     0.028921    0.274129    0.000000
 NEB: distance to prev, next image, angle between     0.781929    0.776145  158.802544
 NEB: projections on to tangent (spring, REAL)    -0.028921   -0.285783

  FORCES: max atom, RMS     0.116799    0.049508
  FORCE total and by dimension    0.275650    0.096905
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.103E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.5189
 eigenvalue spectrum of G is  6.5189  6.5189


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


    WAVPRE:  cpu time    0.36: real time    0.36
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.21: real time    0.22
     LOOP+:  cpu time   30.49: real time   30.51
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.19: real time    1.19
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.09: real time    4.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.89: real time    5.89

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2168988E-01  (-0.5271141E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9966381 magnetization 

 Broyden mixing:
  rms(total) = 0.35982E-01    rms(broyden)= 0.35981E-01
  rms(prec ) = 0.94908E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.33937871
  -1/2 Hartree   DENC   =       -30.38868337
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48980299
  PAW double counting   =      1104.11112125     -113.91044875
  entropy T*S    EENTRO =         0.00592252
  eigenvalues    EBANDS =       344.03281442
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62652939 eV

  energy without entropy =      -99.63245191  energy(sigma->0) =      -99.62850356


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




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


    POTLOK:  cpu time    1.13: real time    1.13
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.40: real time    4.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.14: real time    6.14

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.8887225E-02  (-0.6865052E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9966454 magnetization 

 Broyden mixing:
  rms(total) = 0.93863E-02    rms(broyden)= 0.93862E-02
  rms(prec ) = 0.22988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0380
  1.0380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.33937871
  -1/2 Hartree   DENC   =       -30.39619943
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48597924
  PAW double counting   =      1104.14931069     -113.95068516
  entropy T*S    EENTRO =        -0.00240572
  eigenvalues    EBANDS =       344.05576918
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.61764216 eV

  energy without entropy =      -99.61523645  energy(sigma->0) =      -99.61684026


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




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


    POTLOK:  cpu time    1.14: real time    1.14
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.27: real time    4.27
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.02: real time    6.02

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.3668984E-03  (-0.3576975E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9964870 magnetization 

 Broyden mixing:
  rms(total) = 0.49172E-02    rms(broyden)= 0.49172E-02
  rms(prec ) = 0.86782E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2407
  0.8811  1.6004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.33937871
  -1/2 Hartree   DENC   =       -30.38454482
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48501286
  PAW double counting   =      1104.15182455     -113.95339685
  entropy T*S    EENTRO =        -0.00260694
  eigenvalues    EBANDS =       344.04391413
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.61727526 eV

  energy without entropy =      -99.61466833  energy(sigma->0) =      -99.61640629


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




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


    POTLOK:  cpu time    1.14: real time    1.14
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.44: real time    4.44
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.66

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.4477318E-04  (-0.4217333E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9964870 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.33937871
  -1/2 Hartree   DENC   =       -30.39262938
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48408293
  PAW double counting   =      1104.15896555     -113.96088975
  entropy T*S    EENTRO =        -0.00279371
  eigenvalues    EBANDS =       344.05165220
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.61723049 eV

  energy without entropy =      -99.61443678  energy(sigma->0) =      -99.61629926


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6629       2 -72.8125       3 -72.2325       4 -72.8125       5 -72.2325
       6 -72.3407       7 -72.4304       8 -72.9291       9 -72.5850      10 -72.8341
      11 -72.4735      12 -72.8341      13 -72.4735      14 -72.6310      15 -72.5389
      16 -72.6671      17 -72.6671      18 -72.7194      19 -72.7194      20 -72.8076
      21 -72.8076      22 -72.6153      23 -72.6153      24 -72.6671      25 -72.6671
      26 -72.8076      27 -72.8076      28 -72.7194      29 -72.7194      30 -72.6153
      31 -72.6153
 
 
 
 E-fermi :   8.1957     XC(G=0): -10.1713     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2432      2.00000
      2      -1.1635      2.00000
      3      -1.0195      2.00000
      4      -0.9897      2.00000
      5      -0.9221      2.00000
      6      -0.8637      2.00000
      7      -0.6214      2.00000
      8       1.0772      2.00000
      9       1.1229      2.00000
     10       1.2178      2.00000
     11       1.2532      2.00000
     12       1.2599      2.00000
     13       1.2726      2.00000
     14       1.3087      2.00000
     15       1.3262      2.00000
     16       1.4563      2.00000
     17       1.4898      2.00000
     18       1.5269      2.00000
     19       2.2257      2.00000
     20       3.3100      2.00000
     21       3.4872      2.00000
     22       3.5146      2.00000
     23       3.5347      2.00000
     24       3.6338      2.00000
     25       3.6593      2.00000
     26       3.7731      2.00000
     27       4.4149      2.00000
     28       5.1712      2.00000
     29       5.1823      2.00000
     30       5.1858      2.00000
     31       6.4527      2.00000
     32       6.5422      2.00000
     33       6.7564      2.00000
     34       6.9962      2.00000
     35       7.0758      2.00000
     36       7.0872      2.00000
     37       7.2056      2.00000
     38       7.2105      2.00000
     39       7.2445      2.00000
     40       7.2702      2.00000
     41       7.3048      2.00000
     42       7.4274      2.00000
     43       7.5736      2.00010
     44       7.5834      2.00013
     45       7.6301      2.00047
     46       7.9837      2.06062
     47       8.2174      0.81779
     48       8.3107      0.18297
     49       8.3518      0.03027
     50       8.4155     -0.06517
     51       8.5602     -0.02718
     52       9.1037      0.00000
     53       9.1672      0.00000
     54       9.2368      0.00000
     55       9.2730      0.00000
     56       9.3241      0.00000
     57       9.3254      0.00000
     58       9.3306      0.00000
     59       9.3879      0.00000
     60       9.4052      0.00000
     61       9.4526      0.00000
     62       9.4596      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
  8.445  -0.006  -0.001   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.027   0.000
 -0.001   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.144  -0.573   0.005   0.000   0.005  -0.009   0.000  -0.009
 -0.573   0.480  -0.019   0.000  -0.019   0.008   0.000   0.008
  0.005  -0.019   0.856   0.000   0.016  -0.164   0.000  -0.002
  0.000   0.000   0.000   0.793   0.000   0.000  -0.160   0.000
  0.005  -0.019   0.016   0.000   0.856  -0.002   0.000  -0.164
 -0.009   0.008  -0.164   0.000  -0.002   0.039   0.000   0.000
  0.000   0.000   0.000  -0.160   0.000   0.000   0.040   0.000
 -0.009   0.008  -0.002   0.000  -0.164   0.000   0.000   0.039


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.617230 eV

  energy  without entropy=      -99.614437  energy(sigma->0) =      -99.616299
 
    CHARGE:  cpu time    0.45: real time    0.45
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.63: real time    1.63
    STRESS:  cpu time    2.06: real time    2.06
    FORCOR:  cpu time    1.35: real time    1.35
    FORHAR:  cpu time    0.55: real time    0.55
    MIXING:  cpu time    0.04: real time    0.04

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -749.55283  -749.55283  -749.24246    -7.87424     0.00000     0.00000
  Hartree    12.49268    12.49268     5.42317    -1.96396     0.00000     0.00000
  E(xc)    -266.53655  -266.53655  -266.48545     0.04808     0.00000     0.00000
  Local     -11.11238   -11.11238     0.61063     9.99455     0.00000     0.00000
  n-local   564.44670   564.44670   562.75003    -0.80465     0.00000     0.00000
  augment   -26.71842   -26.71842   -26.32185     0.01263     0.00000    -0.00001
  Kinetic   485.79702   485.79701   487.27763     2.03706     0.00000    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.48690     2.48690     7.68238     1.44947     0.00000     0.00000
  in kB       7.81296     7.81296    24.13538     4.55372     0.00000     0.00000
  external pressure =       13.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E+01 0.312E+01 0.324E-07   -.237E+01 -.237E+01 -.167E-14   -.755E+00 -.755E+00 0.000E+00   0.449E-02 0.449E-02 -.174E-12
   -.557E+01 -.352E+01 0.830E-07   0.452E+01 0.212E+01 0.294E-14   0.106E+01 0.137E+01 0.000E+00   0.166E-02 -.256E-02 0.127E-12
   -.397E+01 -.222E+01 0.109E-07   0.361E+01 0.188E+01 0.105E-14   0.357E+00 0.324E+00 0.000E+00   0.254E-02 -.595E-02 -.114E-12
   -.352E+01 -.557E+01 0.830E-07   0.212E+01 0.452E+01 -.278E-15   0.137E+01 0.106E+01 0.000E+00   -.256E-02 0.166E-02 0.215E-12
   -.222E+01 -.397E+01 0.109E-07   0.188E+01 0.361E+01 0.222E-14   0.324E+00 0.357E+00 0.000E+00   -.595E-02 0.254E-02 -.182E-12
   0.399E+01 0.399E+01 -.125E-06   -.410E+01 -.410E+01 0.300E-14   0.119E+00 0.119E+00 0.000E+00   -.123E-02 -.123E-02 -.602E-13
   0.636E+01 0.636E+01 -.176E-09   -.464E+01 -.464E+01 -.183E-14   -.173E+01 -.173E+01 0.000E+00   -.407E-02 -.407E-02 0.914E-13
   0.261E+01 0.261E+01 0.115E-06   -.480E+01 -.480E+01 -.294E-14   0.238E+01 0.238E+01 0.000E+00   -.428E-02 -.428E-02 0.152E-12
   0.560E+00 0.560E+00 -.944E-07   -.727E+00 -.727E+00 -.522E-14   0.171E+00 0.171E+00 0.000E+00   -.220E-04 -.220E-04 -.652E-13
   0.119E+02 -.388E+01 -.716E-07   -.111E+02 0.473E+01 0.316E-14   -.903E+00 -.791E+00 0.000E+00   0.164E-02 -.537E-03 0.576E-13
   0.749E+01 -.175E+01 0.104E-06   -.668E+01 0.123E+01 0.433E-14   -.799E+00 0.522E+00 0.000E+00   0.204E-02 0.833E-03 0.205E-13
   -.388E+01 0.119E+02 -.716E-07   0.473E+01 -.111E+02 0.333E-15   -.791E+00 -.903E+00 0.000E+00   -.537E-03 0.164E-02 0.303E-12
   -.175E+01 0.749E+01 0.104E-06   0.123E+01 -.668E+01 0.167E-15   0.522E+00 -.799E+00 0.000E+00   0.833E-03 0.204E-02 -.365E-12
   -.957E+01 -.957E+01 0.461E-07   0.952E+01 0.952E+01 -.500E-15   0.364E-01 0.364E-01 0.000E+00   0.221E-04 0.221E-04 0.700E-13
   -.929E+01 -.929E+01 -.165E-06   0.741E+01 0.741E+01 0.172E-14   0.186E+01 0.186E+01 0.000E+00   -.535E-03 -.535E-03 -.375E-13
   0.111E+02 -.209E+01 0.109E+02   -.100E+02 0.169E+01 -.103E+02   -.112E+01 0.417E+00 -.592E+00   -.692E-03 0.494E-02 -.365E-02
   0.111E+02 -.209E+01 -.109E+02   -.100E+02 0.169E+01 0.103E+02   -.112E+01 0.417E+00 0.592E+00   -.692E-03 0.494E-02 0.365E-02
   0.238E+01 0.216E+01 0.927E+01   -.192E+01 -.232E+01 -.868E+01   -.480E+00 0.141E+00 -.587E+00   -.568E-03 -.240E-02 -.130E-02
   0.238E+01 0.216E+01 -.927E+01   -.192E+01 -.232E+01 0.868E+01   -.480E+00 0.141E+00 0.587E+00   -.568E-03 -.240E-02 0.130E-02
   -.105E+02 -.136E+01 0.119E+02   0.102E+02 0.106E+01 -.116E+02   0.240E+00 0.292E+00 -.324E+00   -.813E-03 0.305E-02 -.400E-02
   -.105E+02 -.136E+01 -.119E+02   0.102E+02 0.106E+01 0.116E+02   0.240E+00 0.292E+00 0.324E+00   -.813E-03 0.305E-02 0.400E-02
   -.957E+00 0.289E+00 0.102E+02   0.132E+01 -.308E+00 -.863E+01   -.366E+00 0.186E-01 -.149E+01   0.750E-03 -.449E-02 -.377E-02
   -.957E+00 0.289E+00 -.102E+02   0.132E+01 -.308E+00 0.863E+01   -.366E+00 0.186E-01 0.149E+01   0.750E-03 -.449E-02 0.377E-02
   -.209E+01 0.111E+02 0.109E+02   0.169E+01 -.100E+02 -.103E+02   0.417E+00 -.112E+01 -.592E+00   0.494E-02 -.692E-03 -.365E-02
   -.209E+01 0.111E+02 -.109E+02   0.169E+01 -.100E+02 0.103E+02   0.417E+00 -.112E+01 0.592E+00   0.494E-02 -.692E-03 0.365E-02
   -.136E+01 -.105E+02 0.119E+02   0.106E+01 0.102E+02 -.116E+02   0.292E+00 0.240E+00 -.324E+00   0.305E-02 -.813E-03 -.400E-02
   -.136E+01 -.105E+02 -.119E+02   0.106E+01 0.102E+02 0.116E+02   0.292E+00 0.240E+00 0.324E+00   0.305E-02 -.813E-03 0.400E-02
   0.216E+01 0.238E+01 0.927E+01   -.232E+01 -.192E+01 -.868E+01   0.141E+00 -.480E+00 -.587E+00   -.240E-02 -.568E-03 -.130E-02
   0.216E+01 0.238E+01 -.927E+01   -.232E+01 -.192E+01 0.868E+01   0.141E+00 -.480E+00 0.587E+00   -.240E-02 -.568E-03 0.130E-02
   0.289E+00 -.957E+00 0.102E+02   -.308E+00 0.132E+01 -.863E+01   0.186E-01 -.366E+00 -.149E+01   -.449E-02 0.750E-03 -.377E-02
   0.289E+00 -.957E+00 -.102E+02   -.308E+00 0.132E+01 0.863E+01   0.186E-01 -.366E+00 0.149E+01   -.449E-02 0.750E-03 0.377E-02
 -----------------------------------------------------------------------------------------------
   -.151E+01 -.151E+01 -.837E-06   -.228E-13 0.266E-13 -.355E-14   0.152E+01 0.152E+01 -.222E-15   -.637E-02 -.637E-02 -.204E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.05159      0.05159      3.99473         0.005359      0.005359      0.000000
     -0.02309      3.93810      0.00000         0.010576     -0.028641      0.000000
     -0.00186      4.02734      3.99473         0.005873     -0.026046      0.000000
      3.93810     -0.02309      0.00000        -0.028641      0.010576      0.000000
      4.02734     -0.00186      3.99473        -0.026046      0.005873      0.000000
      4.00567      4.00567      0.00000         0.009449      0.009449      0.000000
      4.07518      4.07518      3.99473        -0.015814     -0.015814      0.000000
      1.56263      1.56263      0.00000         0.184213      0.184213      0.000000
      2.01456      2.01456      3.99473         0.004662      0.004662      0.000000
      2.02876      6.05322      0.00000        -0.064739      0.054060      0.000000
      2.06718      5.95453      3.99473         0.015628      0.002502      0.000000
      6.05322      2.02876      0.00000         0.054060     -0.064739      0.000000
      5.95453      2.06718      3.99473         0.002502      0.015628      0.000000
      5.98776      5.98776      0.00000        -0.008569     -0.008569      0.000000
      5.93808      5.93808      3.99473        -0.025762     -0.025762      0.000000
      2.08428     -0.03504      2.09892        -0.024082      0.021227     -0.035206
      2.08428     -0.03504      5.89054        -0.024082      0.021227      0.035206
      2.03149      3.99325      2.00708        -0.020685     -0.019974      0.004554
      2.03149      3.99325      5.98239        -0.020685     -0.019974     -0.004554
      5.99214      0.00191      2.00862        -0.004144     -0.008541     -0.009519
      5.99214      0.00191      5.98084        -0.004144     -0.008541      0.009519
      6.01123      4.01769      2.06912        -0.000201     -0.004975      0.028230
      6.01123      4.01769      5.92035        -0.000201     -0.004975     -0.028230
     -0.03504      2.08428      2.09892         0.021227     -0.024082     -0.035206
     -0.03504      2.08428      5.89054         0.021227     -0.024082      0.035206
      0.00191      5.99214      2.00862        -0.008541     -0.004144     -0.009519
      0.00191      5.99214      5.98084        -0.008541     -0.004144      0.009519
      3.99325      2.03149      2.00708        -0.019974     -0.020685      0.004554
      3.99325      2.03149      5.98239        -0.019974     -0.020685     -0.004554
      4.01769      6.01123      2.06912        -0.004975     -0.000201      0.028230
      4.01769      6.01123      5.92035        -0.004975     -0.000201     -0.028230
 -----------------------------------------------------------------------------------
    total drift:                                0.000338      0.000338     -0.000001
 d Force = 0.1234663E-01[ 0.908E-02, 0.156E-01]  d Energy = 0.1240215E-01-0.555E-04
 d Force = 0.5046535E+00[ 0.432E+00, 0.577E+00]  d Ewald  = 0.5047938E+00-0.140E-03


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


    POTLOK:  cpu time    1.18: real time    1.18


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.03140     -0.03140      0.00000
      0.08121      0.00446      0.00000
     -0.00475      0.07056      0.00000
      0.00446      0.08121      0.00000
      0.07056     -0.00475      0.00000
      0.01249      0.01249      0.00000
      0.01415      0.01415      0.00000
     -0.67812     -0.67812      0.00000
      0.02585      0.02585      0.00000
     -0.00962      0.07198      0.00000
      0.00027      0.01792      0.00000
      0.07198     -0.00962      0.00000
      0.01792      0.00027      0.00000
      0.06125      0.06125      0.00000
      0.03431      0.03431      0.00000
      0.03135     -0.01534      0.04347
      0.03135     -0.01534     -0.04347
      0.01830      0.04285     -0.00351
      0.01830      0.04285      0.00351
      0.04115      0.01792     -0.00548
      0.04115      0.01792      0.00548
      0.00731      0.02119      0.01269
      0.00731      0.02119     -0.01269
     -0.01534      0.03135      0.04347
     -0.01534      0.03135     -0.04347
      0.01792      0.04115     -0.00548
      0.01792      0.04115      0.00548
      0.04285      0.01830     -0.00351
      0.04285      0.01830      0.00351
      0.02119      0.00731      0.01269
      0.02119      0.00731     -0.01269

 NEB: forces: par spring, perp REAL, dneb     0.032555    0.190184    0.000000
 NEB: distance to prev, next image, angle between     0.790631    0.784120  155.499108
 NEB: projections on to tangent (spring, REAL)    -0.032555   -0.261631

  FORCES: max atom, RMS     0.097255    0.034655
  FORCE total and by dimension    0.192950    0.070549
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.544E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.4962
 eigenvalue spectrum of G is  5.4962


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


    WAVPRE:  cpu time    0.36: real time    0.36
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   31.93: real time   31.95
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.11: real time    4.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.49: real time    0.49
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.87: real time    5.87

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5810910E-02  (-0.9405131E-02)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9966103 magnetization 

 Broyden mixing:
  rms(total) = 0.15269E-01    rms(broyden)= 0.15269E-01
  rms(prec ) = 0.39616E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.60749349
  -1/2 Hartree   DENC   =       -30.17316876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48934332
  PAW double counting   =      1104.16511692     -113.96729466
  entropy T*S    EENTRO =         0.00506309
  eigenvalues    EBANDS =       344.09210780
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62308617 eV

  energy without entropy =      -99.62814927  energy(sigma->0) =      -99.62477387


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.25: real time    4.25
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.49: real time    0.50
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time    6.02: real time    6.02

 eigenvalue-minimisations  :   146
 total energy-change (2. order) : 0.1496496E-02  (-0.1272236E-02)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9965797 magnetization 

 Broyden mixing:
  rms(total) = 0.39765E-02    rms(broyden)= 0.39764E-02
  rms(prec ) = 0.87978E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0606
  1.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.60749349
  -1/2 Hartree   DENC   =       -30.16192657
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48785044
  PAW double counting   =      1104.18068989     -113.98368567
  entropy T*S    EENTRO =         0.00187129
  eigenvalues    EBANDS =       344.08487907
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62158968 eV

  energy without entropy =      -99.62346097  energy(sigma->0) =      -99.62221344


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




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


    POTLOK:  cpu time    1.15: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.21: real time    4.21
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.44: real time    5.44

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.4147969E-04  (-0.5396680E-04)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9965797 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2248.60749349
  -1/2 Hartree   DENC   =       -30.16060910
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48736326
  PAW double counting   =      1104.18289621     -113.98599454
  entropy T*S    EENTRO =         0.00186138
  eigenvalues    EBANDS =       344.08322836
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62154820 eV

  energy without entropy =      -99.62340958  energy(sigma->0) =      -99.62216866


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6589       2 -72.8109       3 -72.2349       4 -72.8109       5 -72.2349
       6 -72.3493       7 -72.4237       8 -72.9211       9 -72.5841      10 -72.8342
      11 -72.4723      12 -72.8342      13 -72.4723      14 -72.6351      15 -72.5333
      16 -72.6666      17 -72.6666      18 -72.7191      19 -72.7191      20 -72.8057
      21 -72.8057      22 -72.6166      23 -72.6166      24 -72.6666      25 -72.6666
      26 -72.8057      27 -72.8057      28 -72.7191      29 -72.7191      30 -72.6166
      31 -72.6166
 
 
 
 E-fermi :   8.1944     XC(G=0): -10.1715     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2425      2.00000
      2      -1.1619      2.00000
      3      -1.0221      2.00000
      4      -0.9887      2.00000
      5      -0.9148      2.00000
      6      -0.8615      2.00000
      7      -0.6258      2.00000
      8       1.0808      2.00000
      9       1.1246      2.00000
     10       1.2178      2.00000
     11       1.2465      2.00000
     12       1.2588      2.00000
     13       1.2805      2.00000
     14       1.3124      2.00000
     15       1.3276      2.00000
     16       1.4584      2.00000
     17       1.4915      2.00000
     18       1.5250      2.00000
     19       2.2219      2.00000
     20       3.3102      2.00000
     21       3.4898      2.00000
     22       3.5150      2.00000
     23       3.5349      2.00000
     24       3.6345      2.00000
     25       3.6593      2.00000
     26       3.7711      2.00000
     27       4.4122      2.00000
     28       5.1721      2.00000
     29       5.1817      2.00000
     30       5.1868      2.00000
     31       6.4540      2.00000
     32       6.5429      2.00000
     33       6.7558      2.00000
     34       6.9992      2.00000
     35       7.0769      2.00000
     36       7.0825      2.00000
     37       7.2084      2.00000
     38       7.2143      2.00000
     39       7.2588      2.00000
     40       7.2694      2.00000
     41       7.3040      2.00000
     42       7.4272      2.00000
     43       7.5666      2.00008
     44       7.5800      2.00012
     45       7.6276      2.00046
     46       7.9819      2.06094
     47       8.2114      0.85707
     48       8.3154      0.15555
     49       8.3537      0.02174
     50       8.4242     -0.06895
     51       8.5593     -0.02702
     52       9.1088      0.00000
     53       9.1562      0.00000
     54       9.2413      0.00000
     55       9.2734      0.00000
     56       9.3223      0.00000
     57       9.3251      0.00000
     58       9.3281      0.00000
     59       9.3894      0.00000
     60       9.4086      0.00000
     61       9.4509      0.00000
     62       9.4554      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
  8.445  -0.006  -0.001   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.027   0.000
 -0.001   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.144  -0.570   0.005   0.000   0.005  -0.010   0.000  -0.010
 -0.570   0.474  -0.019   0.000  -0.019   0.008   0.000   0.008
  0.005  -0.019   0.857   0.000   0.017  -0.164   0.000  -0.002
  0.000   0.000   0.000   0.794   0.000   0.000  -0.161   0.000
  0.005  -0.019   0.017   0.000   0.857  -0.002   0.000  -0.164
 -0.010   0.008  -0.164   0.000  -0.002   0.039   0.000   0.000
  0.000   0.000   0.000  -0.161   0.000   0.000   0.040   0.000
 -0.010   0.008  -0.002   0.000  -0.164   0.000   0.000   0.039


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.621548 eV

  energy  without entropy=      -99.623410  energy(sigma->0) =      -99.622169
 
    CHARGE:  cpu time    0.49: real time    0.49
    FORLOC:  cpu time    0.28: real time    0.28
    FORNL :  cpu time    1.63: real time    1.63
    STRESS:  cpu time    2.05: real time    2.05
    FORCOR:  cpu time    1.36: real time    1.36
    FORHAR:  cpu time    0.53: real time    0.54
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -749.56472  -749.56472  -749.48680    -7.78584     0.00000     0.00000
  Hartree    12.48792    12.48792     5.20595    -2.06512     0.00000     0.00000
  E(xc)    -266.53782  -266.53782  -266.48209     0.04425     0.00000     0.00000
  Local     -11.15548   -11.15548     1.17188    10.03025     0.00000     0.00000
  n-local   564.52617   564.52617   562.74005    -0.75457     0.00000     0.00000
  augment   -26.72500   -26.72500   -26.31551     0.01017     0.00000     0.00000
  Kinetic   485.76233   485.76233   487.27226     2.04596     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.46409     2.46409     7.77644     1.52509     0.00000     0.00000
  in kB       7.74131     7.74131    24.43085     4.79131     0.00000     0.00000
  external pressure =       13.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.323E+01 0.323E+01 0.367E-07   -.246E+01 -.246E+01 0.461E-14   -.771E+00 -.771E+00 0.000E+00   -.838E-02 -.838E-02 -.228E-12
   -.537E+01 -.379E+01 0.703E-07   0.437E+01 0.230E+01 -.722E-15   0.102E+01 0.146E+01 0.000E+00   -.424E-02 0.474E-02 0.143E-12
   -.398E+01 -.232E+01 0.123E-07   0.363E+01 0.196E+01 0.133E-14   0.364E+00 0.332E+00 0.000E+00   -.656E-02 0.825E-02 -.245E-12
   -.379E+01 -.537E+01 0.703E-07   0.230E+01 0.437E+01 0.183E-14   0.146E+01 0.102E+01 0.000E+00   0.474E-02 -.424E-02 0.213E-12
   -.232E+01 -.398E+01 0.123E-07   0.196E+01 0.363E+01 -.433E-14   0.332E+00 0.364E+00 0.000E+00   0.825E-02 -.656E-02 -.297E-12
   0.390E+01 0.390E+01 -.134E-06   -.400E+01 -.400E+01 0.128E-14   0.991E-01 0.991E-01 0.000E+00   0.303E-02 0.303E-02 0.245E-12
   0.645E+01 0.645E+01 -.828E-10   -.471E+01 -.471E+01 -.500E-15   -.176E+01 -.176E+01 0.000E+00   0.489E-02 0.489E-02 -.398E-12
   0.252E+01 0.252E+01 0.129E-06   -.472E+01 -.472E+01 -.672E-14   0.238E+01 0.238E+01 0.000E+00   -.882E-02 -.882E-02 0.178E-12
   0.626E+00 0.626E+00 -.917E-07   -.765E+00 -.765E+00 -.477E-14   0.151E+00 0.151E+00 0.000E+00   -.193E-02 -.193E-02 -.253E-12
   0.117E+02 -.348E+01 -.807E-07   -.109E+02 0.444E+01 0.644E-14   -.813E+00 -.926E+00 0.000E+00   -.213E-02 0.153E-02 0.173E-12
   0.772E+01 -.182E+01 0.932E-07   -.684E+01 0.128E+01 0.555E-16   -.867E+00 0.545E+00 0.000E+00   -.294E-02 0.172E-02 -.280E-12
   -.348E+01 0.117E+02 -.807E-07   0.444E+01 -.109E+02 0.222E-14   -.926E+00 -.813E+00 0.000E+00   0.153E-02 -.213E-02 0.166E-12
   -.182E+01 0.772E+01 0.932E-07   0.128E+01 -.684E+01 -.111E-15   0.545E+00 -.867E+00 0.000E+00   0.172E-02 -.294E-02 -.202E-12
   -.937E+01 -.937E+01 0.417E-07   0.935E+01 0.935E+01 0.167E-15   0.136E-01 0.136E-01 0.000E+00   0.588E-02 0.588E-02 0.224E-12
   -.954E+01 -.954E+01 -.172E-06   0.759E+01 0.759E+01 0.350E-14   0.192E+01 0.192E+01 0.000E+00   0.584E-02 0.584E-02 -.447E-12
   0.110E+02 -.190E+01 0.107E+02   -.994E+01 0.153E+01 -.102E+02   -.109E+01 0.392E+00 -.552E+00   -.460E-02 -.240E-02 -.623E-02
   0.110E+02 -.190E+01 -.107E+02   -.994E+01 0.153E+01 0.102E+02   -.109E+01 0.392E+00 0.552E+00   -.460E-02 -.240E-02 0.623E-02
   0.234E+01 0.187E+01 0.941E+01   -.189E+01 -.209E+01 -.880E+01   -.462E+00 0.202E+00 -.609E+00   -.349E-02 0.587E-02 -.228E-02
   0.234E+01 0.187E+01 -.941E+01   -.189E+01 -.209E+01 0.880E+01   -.462E+00 0.202E+00 0.609E+00   -.349E-02 0.587E-02 0.228E-02
   -.103E+02 -.139E+01 0.117E+02   0.101E+02 0.109E+01 -.115E+02   0.199E+00 0.304E+00 -.285E+00   0.299E-02 -.697E-02 -.195E-03
   -.103E+02 -.139E+01 -.117E+02   0.101E+02 0.109E+01 0.115E+02   0.199E+00 0.304E+00 0.285E+00   0.299E-02 -.697E-02 0.195E-03
   -.102E+01 0.390E+00 0.105E+02   0.136E+01 -.392E+00 -.892E+01   -.341E+00 -.147E-01 -.158E+01   0.474E-02 0.461E-02 -.667E-03
   -.102E+01 0.390E+00 -.105E+02   0.136E+01 -.392E+00 0.892E+01   -.341E+00 -.147E-01 0.158E+01   0.474E-02 0.461E-02 0.667E-03
   -.190E+01 0.110E+02 0.107E+02   0.153E+01 -.994E+01 -.102E+02   0.392E+00 -.109E+01 -.552E+00   -.240E-02 -.460E-02 -.623E-02
   -.190E+01 0.110E+02 -.107E+02   0.153E+01 -.994E+01 0.102E+02   0.392E+00 -.109E+01 0.552E+00   -.240E-02 -.460E-02 0.623E-02
   -.139E+01 -.103E+02 0.117E+02   0.109E+01 0.101E+02 -.115E+02   0.304E+00 0.199E+00 -.285E+00   -.697E-02 0.299E-02 -.195E-03
   -.139E+01 -.103E+02 -.117E+02   0.109E+01 0.101E+02 0.115E+02   0.304E+00 0.199E+00 0.285E+00   -.697E-02 0.299E-02 0.195E-03
   0.187E+01 0.234E+01 0.941E+01   -.209E+01 -.189E+01 -.880E+01   0.202E+00 -.462E+00 -.609E+00   0.587E-02 -.349E-02 -.228E-02
   0.187E+01 0.234E+01 -.941E+01   -.209E+01 -.189E+01 0.880E+01   0.202E+00 -.462E+00 0.609E+00   0.587E-02 -.349E-02 0.228E-02
   0.390E+00 -.102E+01 0.105E+02   -.392E+00 0.136E+01 -.892E+01   -.147E-01 -.341E+00 -.158E+01   0.461E-02 0.474E-02 -.667E-03
   0.390E+00 -.102E+01 -.105E+02   -.392E+00 0.136E+01 0.892E+01   -.147E-01 -.341E+00 0.158E+01   0.461E-02 0.474E-02 0.667E-03
 -----------------------------------------------------------------------------------------------
   -.152E+01 -.152E+01 -.773E-06   0.112E-13 -.131E-13 -.178E-14   0.152E+01 0.152E+01 0.444E-15   0.237E-02 0.237E-02 -.338E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.05265      0.05265      3.99473        -0.008259     -0.008259      0.000000
     -0.02147      3.93369      0.00000         0.020552     -0.020449      0.000000
     -0.00118      4.02696      3.99473         0.007959     -0.024967      0.000000
      3.93369     -0.02147      0.00000        -0.020449      0.020552      0.000000
      4.02696     -0.00118      3.99473        -0.024967      0.007959      0.000000
      4.00674      4.00674      0.00000         0.002002      0.002002      0.000000
      4.07495      4.07495      3.99473        -0.018275     -0.018275      0.000000
      1.56560      1.56560      0.00000         0.177723      0.177723      0.000000
      2.01563      2.01563      3.99473         0.009407      0.009407      0.000000
      2.02208      6.06175      0.00000        -0.061175      0.043919      0.000000
      2.06953      5.95335      3.99473         0.010001      0.005286      0.000000
      6.06175      2.02208      0.00000         0.043919     -0.061175      0.000000
      5.95335      2.06953      3.99473         0.005286      0.010001      0.000000
      5.98849      5.98849      0.00000        -0.003905     -0.003905      0.000000
      5.93535      5.93535      3.99473        -0.015855     -0.015855      0.000000
      2.08263     -0.03333      2.09744        -0.021636      0.018265     -0.039038
      2.08263     -0.03333      5.89202        -0.021636      0.018265      0.039038
      2.03096      3.99082      2.00753        -0.022703     -0.012865      0.002974
      2.03096      3.99082      5.98194        -0.022703     -0.012865     -0.002974
      5.99390      0.00070      2.00671        -0.009889     -0.004846     -0.001442
      5.99390      0.00070      5.98276        -0.009889     -0.004846      0.001442
      6.01047      4.01856      2.07334         0.003558     -0.011866      0.020874
      6.01047      4.01856      5.91613         0.003558     -0.011866     -0.020874
     -0.03333      2.08263      2.09744         0.018265     -0.021636     -0.039038
     -0.03333      2.08263      5.89202         0.018265     -0.021636      0.039038
      0.00070      5.99390      2.00671        -0.004846     -0.009889     -0.001442
      0.00070      5.99390      5.98276        -0.004846     -0.009889      0.001442
      3.99082      2.03096      2.00753        -0.012865     -0.022703      0.002974
      3.99082      2.03096      5.98194        -0.012865     -0.022703     -0.002974
      4.01856      6.01047      2.07334        -0.011866      0.003558      0.020874
      4.01856      6.01047      5.91613        -0.011866      0.003558     -0.020874
 -----------------------------------------------------------------------------------
    total drift:                               -0.000545     -0.000545     -0.000001
 d Force = 0.4360556E-02[ 0.397E-02, 0.475E-02]  d Energy = 0.4317708E-02 0.428E-04
 d Force = 0.2681091E+00[ 0.256E+00, 0.280E+00]  d Ewald  = 0.2681148E+00-0.572E-05


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


    POTLOK:  cpu time    1.19: real time    1.19


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.03036     -0.03036      0.00000
      0.08239      0.00073      0.00000
     -0.00641      0.06905      0.00000
      0.00073      0.08239      0.00000
      0.06905     -0.00641      0.00000
      0.01435      0.01435      0.00000
      0.01760      0.01760      0.00000
     -0.67848     -0.67848      0.00000
      0.02213      0.02213      0.00000
     -0.00475      0.07010      0.00000
     -0.00191      0.02097      0.00000
      0.07010     -0.00475      0.00000
      0.02097     -0.00191      0.00000
      0.05675      0.05675      0.00000
      0.03436      0.03436      0.00000
      0.02961     -0.01375      0.04700
      0.02961     -0.01375     -0.04700
      0.02035      0.04236     -0.00518
      0.02035      0.04236      0.00518
      0.04207      0.01789     -0.00414
      0.04207      0.01789      0.00414
      0.00734      0.02087      0.00834
      0.00734      0.02087     -0.00834
     -0.01375      0.02961      0.04700
     -0.01375      0.02961     -0.04700
      0.01789      0.04207     -0.00414
      0.01789      0.04207      0.00414
      0.04236      0.02035     -0.00518
      0.04236      0.02035      0.00518
      0.02087      0.00734      0.00834
      0.02087      0.00734     -0.00834

 NEB: forces: par spring, perp REAL, dneb     0.025503    0.174200    0.000000
 NEB: distance to prev, next image, angle between     0.793190    0.788089  154.332350
 NEB: projections on to tangent (spring, REAL)    -0.025503   -0.252809

  FORCES: max atom, RMS     0.086359    0.031621
  FORCE total and by dimension    0.176057    0.062254
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.433E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.5443
 eigenvalue spectrum of G is  6.5443


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


    WAVPRE:  cpu time    0.36: real time    0.36
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   25.85: real time   25.88
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.18: real time    1.18
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.83: real time    3.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.49: real time    0.49
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.60: real time    5.61

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.7833491E-02  (-0.1652269E-01)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9967259 magnetization 

 Broyden mixing:
  rms(total) = 0.19769E-01    rms(broyden)= 0.19768E-01
  rms(prec ) = 0.51468E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.02949352
  -1/2 Hartree   DENC   =       -29.80919371
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.49521026
  PAW double counting   =      1104.18582438     -113.98904921
  entropy T*S    EENTRO =         0.01121481
  eigenvalues    EBANDS =       344.14455811
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62942317 eV

  energy without entropy =      -99.64063798  energy(sigma->0) =      -99.63316144


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




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


    POTLOK:  cpu time    1.13: real time    1.13
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.40: real time    4.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.49: real time    0.49
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.13: real time    6.13

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.2539231E-02  (-0.2169653E-02)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9966941 magnetization 

 Broyden mixing:
  rms(total) = 0.51344E-02    rms(broyden)= 0.51344E-02
  rms(prec ) = 0.10696E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0818
  1.0818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.02949352
  -1/2 Hartree   DENC   =       -29.77988376
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.49371875
  PAW double counting   =      1104.20123229     -114.00528014
  entropy T*S    EENTRO =         0.00719555
  eigenvalues    EBANDS =       344.12113816
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62688394 eV

  energy without entropy =      -99.63407949  energy(sigma->0) =      -99.62928246


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.21: real time    4.21
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.44: real time    5.44

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.5354356E-04  (-0.8460310E-04)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9966941 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.02949352
  -1/2 Hartree   DENC   =       -29.78177107
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.49312084
  PAW double counting   =      1104.20329312     -114.00743759
  entropy T*S    EENTRO =         0.00719414
  eigenvalues    EBANDS =       344.12257913
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.62683040 eV

  energy without entropy =      -99.63402453  energy(sigma->0) =      -99.62922844


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6548       2 -72.8100       3 -72.2390       4 -72.8100       5 -72.2390
       6 -72.3600       7 -72.4197       8 -72.9086       9 -72.5792      10 -72.8337
      11 -72.4720      12 -72.8337      13 -72.4720      14 -72.6412      15 -72.5296
      16 -72.6650      17 -72.6650      18 -72.7180      19 -72.7180      20 -72.8035
      21 -72.8035      22 -72.6195      23 -72.6195      24 -72.6650      25 -72.6650
      26 -72.8035      27 -72.8035      28 -72.7180      29 -72.7180      30 -72.6195
      31 -72.6195
 
 
 
 E-fermi :   8.1949     XC(G=0): -10.1717     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2414      2.00000
      2      -1.1602      2.00000
      3      -1.0224      2.00000
      4      -0.9875      2.00000
      5      -0.9089      2.00000
      6      -0.8589      2.00000
      7      -0.6303      2.00000
      8       1.0840      2.00000
      9       1.1266      2.00000
     10       1.2164      2.00000
     11       1.2404      2.00000
     12       1.2595      2.00000
     13       1.2868      2.00000
     14       1.3161      2.00000
     15       1.3305      2.00000
     16       1.4603      2.00000
     17       1.4938      2.00000
     18       1.5244      2.00000
     19       2.2174      2.00000
     20       3.3102      2.00000
     21       3.4928      2.00000
     22       3.5153      2.00000
     23       3.5354      2.00000
     24       3.6350      2.00000
     25       3.6590      2.00000
     26       3.7688      2.00000
     27       4.4078      2.00000
     28       5.1733      2.00000
     29       5.1816      2.00000
     30       5.1881      2.00000
     31       6.4561      2.00000
     32       6.5440      2.00000
     33       6.7552      2.00000
     34       7.0023      2.00000
     35       7.0773      2.00000
     36       7.0773      2.00000
     37       7.2090      2.00000
     38       7.2228      2.00000
     39       7.2703      2.00000
     40       7.2761      2.00000
     41       7.3018      2.00000
     42       7.4268      2.00000
     43       7.5587      2.00007
     44       7.5746      2.00010
     45       7.6253      2.00043
     46       7.9783      2.06345
     47       8.2074      0.89409
     48       8.3233      0.12372
     49       8.3565      0.01587
     50       8.4307     -0.07023
     51       8.5585     -0.02749
     52       9.1149      0.00000
     53       9.1419      0.00000
     54       9.2460      0.00000
     55       9.2734      0.00000
     56       9.3202      0.00000
     57       9.3254      0.00000
     58       9.3256      0.00000
     59       9.3903      0.00000
     60       9.4108      0.00000
     61       9.4438      0.00000
     62       9.4599      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
  8.445  -0.006  -0.001   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.027   0.000
 -0.001   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.144  -0.570   0.005   0.000   0.005  -0.010   0.000  -0.010
 -0.570   0.475  -0.020   0.000  -0.020   0.009   0.000   0.009
  0.005  -0.020   0.858   0.000   0.018  -0.164   0.000  -0.002
  0.000   0.000   0.000   0.796   0.000   0.000  -0.161   0.000
  0.005  -0.020   0.018   0.000   0.858  -0.002   0.000  -0.164
 -0.010   0.009  -0.164   0.000  -0.002   0.039   0.000   0.000
  0.000   0.000   0.000  -0.161   0.000   0.000   0.040   0.000
 -0.010   0.009  -0.002   0.000  -0.164   0.000   0.000   0.039


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.626830 eV

  energy  without entropy=      -99.634025  energy(sigma->0) =      -99.629228
 
    CHARGE:  cpu time    0.51: real time    0.51
    FORLOC:  cpu time    0.28: real time    0.28
    FORNL :  cpu time    1.64: real time    1.64
    STRESS:  cpu time    2.11: real time    2.11
    FORCOR:  cpu time    1.32: real time    1.32
    FORHAR:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -749.65212  -749.65212  -749.73399    -7.54600     0.00000     0.00000
  Hartree    12.45694    12.45694     4.89941    -2.12415     0.00000     0.00000
  E(xc)    -266.53325  -266.53325  -266.48049     0.03889     0.00000     0.00000
  Local     -11.06728   -11.06728     1.77397     9.86707     0.00000     0.00000
  n-local   564.56830   564.56830   562.80840    -0.68802     0.00000     0.00000
  augment   -26.72922   -26.72922   -26.31575     0.00710     0.00000     0.00000
  Kinetic   485.76176   485.76176   487.16550     2.04164    -0.00001     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.47581     2.47581     7.78772     1.59653     0.00000     0.00000
  in kB       7.77812     7.77812    24.46630     5.01574     0.00000     0.00000
  external pressure =       13.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.325E+01 0.325E+01 0.307E-07   -.250E+01 -.250E+01 -.105E-14   -.759E+00 -.759E+00 0.000E+00   -.102E-01 -.102E-01 -.856E-13
   -.500E+01 -.412E+01 0.556E-07   0.410E+01 0.255E+01 -.133E-14   0.930E+00 0.156E+01 0.000E+00   -.594E-02 0.685E-02 0.120E-12
   -.398E+01 -.239E+01 0.825E-08   0.363E+01 0.202E+01 0.261E-14   0.368E+00 0.339E+00 0.000E+00   -.840E-02 0.116E-01 -.662E-13
   -.412E+01 -.500E+01 0.556E-07   0.255E+01 0.410E+01 0.111E-14   0.156E+01 0.930E+00 0.000E+00   0.685E-02 -.594E-02 -.355E-13
   -.239E+01 -.398E+01 0.825E-08   0.202E+01 0.363E+01 0.200E-14   0.339E+00 0.368E+00 0.000E+00   0.116E-01 -.840E-02 -.125E-12
   0.375E+01 0.375E+01 -.145E-06   -.384E+01 -.384E+01 0.339E-14   0.797E-01 0.797E-01 0.000E+00   0.289E-02 0.289E-02 0.584E-13
   0.650E+01 0.650E+01 0.832E-10   -.475E+01 -.475E+01 0.389E-15   -.178E+01 -.178E+01 0.000E+00   0.717E-02 0.717E-02 -.717E-13
   0.238E+01 0.238E+01 0.141E-06   -.459E+01 -.459E+01 0.333E-14   0.239E+01 0.239E+01 0.000E+00   -.113E-01 -.113E-01 -.141E-13
   0.763E+00 0.763E+00 -.912E-07   -.851E+00 -.851E+00 0.111E-14   0.104E+00 0.104E+00 0.000E+00   -.350E-02 -.350E-02 -.482E-13
   0.112E+02 -.297E+01 -.917E-07   -.106E+02 0.409E+01 0.555E-15   -.681E+00 -.109E+01 0.000E+00   -.390E-02 0.238E-02 -.868E-13
   0.796E+01 -.190E+01 0.788E-07   -.700E+01 0.134E+01 -.427E-14   -.949E+00 0.566E+00 0.000E+00   -.458E-02 0.191E-02 0.227E-13
   -.297E+01 0.112E+02 -.917E-07   0.409E+01 -.106E+02 0.777E-15   -.109E+01 -.681E+00 0.000E+00   0.238E-02 -.390E-02 0.937E-13
   -.190E+01 0.796E+01 0.788E-07   0.134E+01 -.700E+01 -.155E-14   0.566E+00 -.949E+00 0.000E+00   0.191E-02 -.458E-02 -.842E-13
   -.907E+01 -.907E+01 0.274E-07   0.909E+01 0.909E+01 -.833E-15   -.200E-01 -.200E-01 0.000E+00   0.958E-02 0.958E-02 0.243E-12
   -.973E+01 -.973E+01 -.173E-06   0.774E+01 0.774E+01 -.194E-14   0.198E+01 0.198E+01 0.000E+00   0.722E-02 0.722E-02 -.249E-12
   0.109E+02 -.168E+01 0.104E+02   -.984E+01 0.134E+01 -.998E+01   -.107E+01 0.359E+00 -.478E+00   -.728E-02 -.270E-02 -.824E-02
   0.109E+02 -.168E+01 -.104E+02   -.984E+01 0.134E+01 0.998E+01   -.107E+01 0.359E+00 0.478E+00   -.728E-02 -.270E-02 0.824E-02
   0.219E+01 0.153E+01 0.955E+01   -.178E+01 -.181E+01 -.892E+01   -.422E+00 0.265E+00 -.629E+00   -.454E-02 0.698E-02 -.359E-02
   0.219E+01 0.153E+01 -.955E+01   -.178E+01 -.181E+01 0.892E+01   -.422E+00 0.265E+00 0.629E+00   -.454E-02 0.698E-02 0.359E-02
   -.101E+02 -.139E+01 0.116E+02   0.989E+01 0.108E+01 -.113E+02   0.157E+00 0.307E+00 -.244E+00   0.520E-02 -.100E-01 -.157E-02
   -.101E+02 -.139E+01 -.116E+02   0.989E+01 0.108E+01 0.113E+02   0.157E+00 0.307E+00 0.244E+00   0.520E-02 -.100E-01 0.157E-02
   -.103E+01 0.468E+00 0.110E+02   0.135E+01 -.450E+00 -.929E+01   -.320E+00 -.387E-01 -.168E+01   0.647E-02 0.721E-02 -.719E-03
   -.103E+01 0.468E+00 -.110E+02   0.135E+01 -.450E+00 0.929E+01   -.320E+00 -.387E-01 0.168E+01   0.647E-02 0.721E-02 0.719E-03
   -.168E+01 0.109E+02 0.104E+02   0.134E+01 -.984E+01 -.998E+01   0.359E+00 -.107E+01 -.478E+00   -.270E-02 -.728E-02 -.824E-02
   -.168E+01 0.109E+02 -.104E+02   0.134E+01 -.984E+01 0.998E+01   0.359E+00 -.107E+01 0.478E+00   -.270E-02 -.728E-02 0.824E-02
   -.139E+01 -.101E+02 0.116E+02   0.108E+01 0.989E+01 -.113E+02   0.307E+00 0.157E+00 -.244E+00   -.100E-01 0.520E-02 -.157E-02
   -.139E+01 -.101E+02 -.116E+02   0.108E+01 0.989E+01 0.113E+02   0.307E+00 0.157E+00 0.244E+00   -.100E-01 0.520E-02 0.157E-02
   0.153E+01 0.219E+01 0.955E+01   -.181E+01 -.178E+01 -.892E+01   0.265E+00 -.422E+00 -.629E+00   0.698E-02 -.454E-02 -.359E-02
   0.153E+01 0.219E+01 -.955E+01   -.181E+01 -.178E+01 0.892E+01   0.265E+00 -.422E+00 0.629E+00   0.698E-02 -.454E-02 0.359E-02
   0.468E+00 -.103E+01 0.110E+02   -.450E+00 0.135E+01 -.929E+01   -.387E-01 -.320E+00 -.168E+01   0.721E-02 0.647E-02 -.719E-03
   0.468E+00 -.103E+01 -.110E+02   -.450E+00 0.135E+01 0.929E+01   -.387E-01 -.320E+00 0.168E+01   0.721E-02 0.647E-02 0.719E-03
 -----------------------------------------------------------------------------------------------
   -.152E+01 -.152E+01 -.736E-06   0.777E-14 0.118E-13 -.355E-14   0.152E+01 0.152E+01 0.000E+00   0.447E-02 0.447E-02 -.923E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.05237      0.05237      3.99473        -0.021532     -0.021532      0.000000
     -0.01733      3.92840      0.00000         0.025794     -0.009035      0.000000
     -0.00005      4.02613      3.99473         0.009704     -0.022255      0.000000
      3.92840     -0.01733      0.00000        -0.009035      0.025794      0.000000
      4.02613     -0.00005      3.99473        -0.022255      0.009704      0.000000
      4.00777      4.00777      0.00000        -0.006252     -0.006252      0.000000
      4.07393      4.07393      3.99473        -0.016295     -0.016295      0.000000
      1.56962      1.56962      0.00000         0.169886      0.169886      0.000000
      2.01766      2.01766      3.99473         0.013013      0.013013      0.000000
      2.01222      6.07314      0.00000        -0.053892      0.033081      0.000000
      2.07218      5.95276      3.99473         0.003536      0.005405      0.000000
      6.07314      2.01222      0.00000         0.033081     -0.053892      0.000000
      5.95276      2.07218      3.99473         0.005405      0.003536      0.000000
      5.98987      5.98987      0.00000         0.003728      0.003728      0.000000
      5.93257      5.93257      3.99473        -0.004385     -0.004385      0.000000
      2.08026     -0.03092      2.09435        -0.021209      0.015240     -0.040477
      2.08026     -0.03092      5.89512        -0.021209      0.015240      0.040477
      2.02944      3.98843      2.00799        -0.020500     -0.008040      0.001788
      2.02944      3.98843      5.98147        -0.020500     -0.008040     -0.001788
      5.99546     -0.00043      2.00499        -0.014199     -0.006961      0.006287
      5.99546     -0.00043      5.98447        -0.014199     -0.006961     -0.006287
      6.01010      4.01879      2.07849         0.004343     -0.013924      0.012152
      6.01010      4.01879      5.91097         0.004343     -0.013924     -0.012152
     -0.03092      2.08026      2.09435         0.015240     -0.021209     -0.040477
     -0.03092      2.08026      5.89512         0.015240     -0.021209      0.040477
     -0.00043      5.99546      2.00499        -0.006961     -0.014199      0.006287
     -0.00043      5.99546      5.98447        -0.006961     -0.014199     -0.006287
      3.98843      2.02944      2.00799        -0.008040     -0.020500      0.001788
      3.98843      2.02944      5.98147        -0.008040     -0.020500     -0.001788
      4.01879      6.01010      2.07849        -0.013924      0.004343      0.012152
      4.01879      6.01010      5.91097        -0.013924      0.004343     -0.012152
 -----------------------------------------------------------------------------------
    total drift:                               -0.000944     -0.000944     -0.000001
 d Force = 0.5336525E-02[ 0.487E-02, 0.581E-02]  d Energy = 0.5282197E-02 0.543E-04
 d Force = 0.4219958E+00[ 0.402E+00, 0.442E+00]  d Ewald  = 0.4220000E+00-0.427E-05


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


    POTLOK:  cpu time    1.14: real time    1.14


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.02766     -0.02766      0.00000
      0.08209     -0.00457      0.00000
     -0.00844      0.06682      0.00000
     -0.00457      0.08209      0.00000
      0.06682     -0.00844      0.00000
      0.01727      0.01727      0.00000
      0.02336      0.02336      0.00000
     -0.67885     -0.67885      0.00000
      0.01729      0.01729      0.00000
      0.00221      0.06721      0.00000
     -0.00457      0.02436      0.00000
      0.06721      0.00221      0.00000
      0.02436     -0.00457      0.00000
      0.05029      0.05029      0.00000
      0.03304      0.03304      0.00000
      0.02690     -0.01120      0.05220
      0.02690     -0.01120     -0.05220
      0.02382      0.04056     -0.00663
      0.02382      0.04056      0.00663
      0.04432      0.01748     -0.00285
      0.04432      0.01748      0.00285
      0.00751      0.02067      0.00315
      0.00751      0.02067     -0.00315
     -0.01120      0.02690      0.05220
     -0.01120      0.02690     -0.05220
      0.01748      0.04432     -0.00285
      0.01748      0.04432      0.00285
      0.04056      0.02382     -0.00663
      0.04056      0.02382      0.00663
      0.02067      0.00751      0.00315
      0.02067      0.00751     -0.00315

 NEB: forces: par spring, perp REAL, dneb     0.010765    0.158829    0.000000
 NEB: distance to prev, next image, angle between     0.795744    0.793591  153.070068
 NEB: projections on to tangent (spring, REAL)    -0.010765   -0.242951

  FORCES: max atom, RMS     0.072247    0.028592
  FORCE total and by dimension    0.159193    0.053378
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.316E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.2907
 eigenvalue spectrum of G is  7.2907


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


    WAVPRE:  cpu time    0.36: real time    0.36
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   30.13: real time   30.15
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.23: real time    1.23
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.11: real time    4.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.94: real time    5.95

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5790071E-02  (-0.1181890E-01)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9967611 magnetization 

 Broyden mixing:
  rms(total) = 0.16730E-01    rms(broyden)= 0.16730E-01
  rms(prec ) = 0.43357E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.44939924
  -1/2 Hartree   DENC   =       -29.43549684
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50024350
  PAW double counting   =      1104.20577465     -114.01002443
  entropy T*S    EENTRO =         0.01414556
  eigenvalues    EBANDS =       344.19064355
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63267401 eV

  energy without entropy =      -99.64681957  energy(sigma->0) =      -99.63738920


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.41: real time    4.41
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.17: real time    6.17

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.1777930E-02  (-0.1526469E-02)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9967522 magnetization 

 Broyden mixing:
  rms(total) = 0.45309E-02    rms(broyden)= 0.45309E-02
  rms(prec ) = 0.87336E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1095
  1.1095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.44939924
  -1/2 Hartree   DENC   =       -29.39914100
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.49926169
  PAW double counting   =      1104.21487149     -114.01960028
  entropy T*S    EENTRO =         0.01103791
  eigenvalues    EBANDS =       344.15867050
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63089608 eV

  energy without entropy =      -99.64193399  energy(sigma->0) =      -99.63457538


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.28: real time    4.28
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.2450665E-04  (-0.5757463E-04)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9967522 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2249.44939924
  -1/2 Hartree   DENC   =       -29.40367834
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.49874592
  PAW double counting   =      1104.21587147     -114.02063921
  entropy T*S    EENTRO =         0.01105471
  eigenvalues    EBANDS =       344.16273872
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63087157 eV

  energy without entropy =      -99.64192628  energy(sigma->0) =      -99.63455648


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6512       2 -72.8097       3 -72.2427       4 -72.8097       5 -72.2427
       6 -72.3674       7 -72.4202       8 -72.8973       9 -72.5749      10 -72.8331
      11 -72.4722      12 -72.8331      13 -72.4722      14 -72.6460      15 -72.5291
      16 -72.6633      17 -72.6633      18 -72.7167      19 -72.7167      20 -72.8008
      21 -72.8008      22 -72.6225      23 -72.6225      24 -72.6633      25 -72.6633
      26 -72.8008      27 -72.8008      28 -72.7167      29 -72.7167      30 -72.6225
      31 -72.6225
 
 
 
 E-fermi :   8.1973     XC(G=0): -10.1719     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2403      2.00000
      2      -1.1581      2.00000
      3      -1.0205      2.00000
      4      -0.9866      2.00000
      5      -0.9065      2.00000
      6      -0.8568      2.00000
      7      -0.6337      2.00000
      8       1.0863      2.00000
      9       1.1284      2.00000
     10       1.2143      2.00000
     11       1.2372      2.00000
     12       1.2619      2.00000
     13       1.2894      2.00000
     14       1.3191      2.00000
     15       1.3342      2.00000
     16       1.4609      2.00000
     17       1.4952      2.00000
     18       1.5245      2.00000
     19       2.2137      2.00000
     20       3.3103      2.00000
     21       3.4951      2.00000
     22       3.5151      2.00000
     23       3.5360      2.00000
     24       3.6349      2.00000
     25       3.6585      2.00000
     26       3.7676      2.00000
     27       4.4032      2.00000
     28       5.1746      2.00000
     29       5.1819      2.00000
     30       5.1892      2.00000
     31       6.4580      2.00000
     32       6.5451      2.00000
     33       6.7548      2.00000
     34       7.0051      2.00000
     35       7.0737      2.00000
     36       7.0777      2.00000
     37       7.2122      2.00000
     38       7.2267      2.00000
     39       7.2726      2.00000
     40       7.2889      2.00000
     41       7.3001      2.00000
     42       7.4254      2.00000
     43       7.5532      2.00005
     44       7.5702      2.00009
     45       7.6232      2.00038
     46       7.9751      2.06627
     47       8.2072      0.91580
     48       8.3317      0.10053
     49       8.3588      0.01591
     50       8.4320     -0.07005
     51       8.5570     -0.02897
     52       9.1200      0.00000
     53       9.1303      0.00000
     54       9.2490      0.00000
     55       9.2736      0.00000
     56       9.3198      0.00000
     57       9.3237      0.00000
     58       9.3265      0.00000
     59       9.3904      0.00000
     60       9.4116      0.00000
     61       9.4378      0.00000
     62       9.4639      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
  8.445  -0.006  -0.001   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.027   0.000
 -0.001   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.144  -0.571   0.004   0.000   0.004  -0.010   0.000  -0.010
 -0.571   0.476  -0.020   0.000  -0.020   0.009   0.000   0.009
  0.004  -0.020   0.858   0.000   0.019  -0.164   0.000  -0.002
  0.000   0.000   0.000   0.798   0.000   0.000  -0.162   0.000
  0.004  -0.020   0.019   0.000   0.858  -0.002   0.000  -0.164
 -0.010   0.009  -0.164   0.000  -0.002   0.039   0.000   0.000
  0.000   0.000   0.000  -0.162   0.000   0.000   0.040   0.000
 -0.010   0.009  -0.002   0.000  -0.164   0.000   0.000   0.039


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.630872 eV

  energy  without entropy=      -99.641926  energy(sigma->0) =      -99.634556
 
    CHARGE:  cpu time    0.50: real time    0.50
    FORLOC:  cpu time    0.28: real time    0.28
    FORNL :  cpu time    1.63: real time    1.63
    STRESS:  cpu time    2.03: real time    2.03
    FORCOR:  cpu time    1.34: real time    1.34
    FORHAR:  cpu time    0.53: real time    0.53
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -749.78238  -749.78238  -749.89337    -7.28402     0.00000     0.00000
  Hartree    12.40781    12.40781     4.61899    -2.12676     0.00000     0.00000
  E(xc)    -266.52406  -266.52406  -266.48285     0.03483     0.00000     0.00000
  Local     -10.86578   -10.86578     2.17638     9.61104     0.00000     0.00000
  n-local   564.54328   564.54328   562.93625    -0.63555     0.00000     0.00000
  augment   -26.72834   -26.72834   -26.32331     0.00431     0.00000     0.00000
  Kinetic   485.79165   485.79164   487.00196     2.04361    -0.00001    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.51286     2.51286     7.70474     1.64745     0.00000     0.00000
  in kB       7.89455     7.89455    24.20561     5.17573     0.00000     0.00000
  external pressure =       13.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.313E+01 0.313E+01 0.141E-07   -.244E+01 -.244E+01 0.172E-14   -.716E+00 -.716E+00 0.000E+00   -.735E-02 -.735E-02 0.462E-13
   -.462E+01 -.437E+01 0.384E-07   0.382E+01 0.275E+01 0.500E-15   0.829E+00 0.162E+01 0.000E+00   -.542E-02 0.619E-02 -.677E-13
   -.395E+01 -.239E+01 -.516E-09   0.360E+01 0.202E+01 0.444E-15   0.365E+00 0.337E+00 0.000E+00   -.720E-02 0.993E-02 0.794E-13
   -.437E+01 -.462E+01 0.384E-07   0.275E+01 0.382E+01 -.888E-15   0.162E+01 0.829E+00 0.000E+00   0.619E-02 -.542E-02 0.130E-12
   -.239E+01 -.395E+01 -.516E-09   0.202E+01 0.360E+01 0.111E-15   0.337E+00 0.365E+00 0.000E+00   0.993E-02 -.720E-02 -.851E-13
   0.359E+01 0.359E+01 -.149E-06   -.368E+01 -.368E+01 -.833E-15   0.745E-01 0.745E-01 0.000E+00   0.192E-02 0.192E-02 -.272E-13
   0.650E+01 0.650E+01 0.206E-10   -.474E+01 -.474E+01 0.450E-14   -.178E+01 -.178E+01 0.000E+00   0.703E-02 0.703E-02 0.339E-13
   0.224E+01 0.224E+01 0.143E-06   -.448E+01 -.448E+01 -.422E-14   0.241E+01 0.241E+01 0.000E+00   -.903E-02 -.903E-02 0.814E-13
   0.918E+00 0.918E+00 -.917E-07   -.951E+00 -.951E+00 -.122E-14   0.489E-01 0.489E-01 0.000E+00   -.375E-02 -.375E-02 -.783E-13
   0.108E+02 -.258E+01 -.825E-07   -.103E+02 0.381E+01 -.500E-15   -.566E+00 -.121E+01 0.000E+00   -.423E-02 0.246E-02 0.145E-12
   0.807E+01 -.196E+01 0.687E-07   -.706E+01 0.139E+01 0.505E-14   -.101E+01 0.577E+00 0.000E+00   -.378E-02 0.132E-02 -.152E-12
   -.258E+01 0.108E+02 -.825E-07   0.381E+01 -.103E+02 -.167E-15   -.121E+01 -.566E+00 0.000E+00   0.246E-02 -.423E-02 -.978E-13
   -.196E+01 0.807E+01 0.687E-07   0.139E+01 -.706E+01 -.150E-14   0.577E+00 -.101E+01 0.000E+00   0.132E-02 -.378E-02 0.165E-12
   -.879E+01 -.879E+01 0.458E-08   0.885E+01 0.885E+01 -.550E-14   -.569E-01 -.569E-01 0.000E+00   0.909E-02 0.909E-02 -.255E-12
   -.977E+01 -.977E+01 -.171E-06   0.777E+01 0.777E+01 0.555E-15   0.200E+01 0.200E+01 0.000E+00   0.466E-02 0.466E-02 0.265E-12
   0.108E+02 -.151E+01 0.101E+02   -.975E+01 0.120E+01 -.973E+01   -.104E+01 0.331E+00 -.398E+00   -.687E-02 -.230E-02 -.752E-02
   0.108E+02 -.151E+01 -.101E+02   -.975E+01 0.120E+01 0.973E+01   -.104E+01 0.331E+00 0.398E+00   -.687E-02 -.230E-02 0.752E-02
   0.202E+01 0.129E+01 0.963E+01   -.165E+01 -.161E+01 -.898E+01   -.380E+00 0.304E+00 -.637E+00   -.356E-02 0.543E-02 -.414E-02
   0.202E+01 0.129E+01 -.963E+01   -.165E+01 -.161E+01 0.898E+01   -.380E+00 0.304E+00 0.637E+00   -.356E-02 0.543E-02 0.414E-02
   -.989E+01 -.137E+01 0.115E+02   0.974E+01 0.106E+01 -.112E+02   0.131E+00 0.310E+00 -.222E+00   0.525E-02 -.866E-02 -.356E-02
   -.989E+01 -.137E+01 -.115E+02   0.974E+01 0.106E+01 0.112E+02   0.131E+00 0.310E+00 0.222E+00   0.525E-02 -.866E-02 0.356E-02
   -.993E+00 0.504E+00 0.113E+02   0.130E+01 -.475E+00 -.957E+01   -.308E+00 -.472E-01 -.176E+01   0.521E-02 0.699E-02 -.101E-02
   -.993E+00 0.504E+00 -.113E+02   0.130E+01 -.475E+00 0.957E+01   -.308E+00 -.472E-01 0.176E+01   0.521E-02 0.699E-02 0.101E-02
   -.151E+01 0.108E+02 0.101E+02   0.120E+01 -.975E+01 -.973E+01   0.331E+00 -.104E+01 -.398E+00   -.230E-02 -.687E-02 -.752E-02
   -.151E+01 0.108E+02 -.101E+02   0.120E+01 -.975E+01 0.973E+01   0.331E+00 -.104E+01 0.398E+00   -.230E-02 -.687E-02 0.752E-02
   -.137E+01 -.989E+01 0.115E+02   0.106E+01 0.974E+01 -.112E+02   0.310E+00 0.131E+00 -.222E+00   -.866E-02 0.525E-02 -.356E-02
   -.137E+01 -.989E+01 -.115E+02   0.106E+01 0.974E+01 0.112E+02   0.310E+00 0.131E+00 0.222E+00   -.866E-02 0.525E-02 0.356E-02
   0.129E+01 0.202E+01 0.963E+01   -.161E+01 -.165E+01 -.898E+01   0.304E+00 -.380E+00 -.637E+00   0.543E-02 -.356E-02 -.414E-02
   0.129E+01 0.202E+01 -.963E+01   -.161E+01 -.165E+01 0.898E+01   0.304E+00 -.380E+00 0.637E+00   0.543E-02 -.356E-02 0.414E-02
   0.504E+00 -.993E+00 0.113E+02   -.475E+00 0.130E+01 -.957E+01   -.472E-01 -.308E+00 -.176E+01   0.699E-02 0.521E-02 -.101E-02
   0.504E+00 -.993E+00 -.113E+02   -.475E+00 0.130E+01 0.957E+01   -.472E-01 -.308E+00 0.176E+01   0.699E-02 0.521E-02 0.101E-02
 -----------------------------------------------------------------------------------------------
   -.153E+01 -.153E+01 -.719E-06   0.307E-13 -.187E-13 -.888E-14   0.152E+01 0.152E+01 0.000E+00   0.484E-02 0.484E-02 0.560E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.05043      0.05043      3.99473        -0.023892     -0.023892      0.000000
     -0.01227      3.92476      0.00000         0.022097     -0.000379      0.000000
      0.00110      4.02535      3.99473         0.010466     -0.022531      0.000000
      3.92476     -0.01227      0.00000        -0.000379      0.022097      0.000000
      4.02535      0.00110      3.99473        -0.022531      0.010466      0.000000
      4.00810      4.00810      0.00000        -0.009210     -0.009210      0.000000
      4.07285      4.07285      3.99473        -0.011924     -0.011924      0.000000
      1.57250      1.57250      0.00000         0.163807      0.163807      0.000000
      2.01990      2.01990      3.99473         0.012730      0.012730      0.000000
      2.00346      6.08262      0.00000        -0.045312      0.026449      0.000000
      2.07381      5.95294      3.99473         0.000540      0.004169      0.000000
      6.08262      2.00346      0.00000         0.026449     -0.045312      0.000000
      5.95294      2.07381      3.99473         0.004169      0.000540      0.000000
      5.99173      5.99173      0.00000         0.009273      0.009273      0.000000
      5.93126      5.93126      3.99473         0.000270      0.000270      0.000000
      2.07797     -0.02880      2.09095        -0.021843      0.013977     -0.037960
      2.07797     -0.02880      5.89852        -0.021843      0.013977      0.037960
      2.02782      3.98707      2.00826        -0.016352     -0.007696      0.002798
      2.02782      3.98707      5.98120        -0.016352     -0.007696     -0.002798
      5.99619     -0.00137      2.00439        -0.016044     -0.011445      0.007800
      5.99619     -0.00137      5.98508        -0.016044     -0.011445     -0.007800
      6.01019      4.01843      2.08218         0.002694     -0.011566      0.005855
      6.01019      4.01843      5.90728         0.002694     -0.011566     -0.005855
     -0.02880      2.07797      2.09095         0.013977     -0.021843     -0.037960
     -0.02880      2.07797      5.89852         0.013977     -0.021843      0.037960
     -0.00137      5.99619      2.00439        -0.011445     -0.016044      0.007800
     -0.00137      5.99619      5.98508        -0.011445     -0.016044     -0.007800
      3.98707      2.02782      2.00826        -0.007696     -0.016352      0.002798
      3.98707      2.02782      5.98120        -0.007696     -0.016352     -0.002798
      4.01843      6.01019      2.08218        -0.011566      0.002694      0.005855
      4.01843      6.01019      5.90728        -0.011566      0.002694     -0.005855
 -----------------------------------------------------------------------------------
    total drift:                               -0.001071     -0.001071     -0.000001
 d Force = 0.4082110E-02[ 0.380E-02, 0.437E-02]  d Energy = 0.4041178E-02 0.409E-04
 d Force = 0.4199080E+00[ 0.406E+00, 0.434E+00]  d Ewald  = 0.4199057E+00 0.226E-05


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


    POTLOK:  cpu time    1.20: real time    1.20


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.02486     -0.02486      0.00000
      0.08085     -0.00897      0.00000
     -0.01009      0.06530      0.00000
     -0.00897      0.08085      0.00000
      0.06530     -0.01009      0.00000
      0.01969      0.01969      0.00000
      0.02801      0.02801      0.00000
     -0.67883     -0.67883      0.00000
      0.01417      0.01417      0.00000
      0.00765      0.06396      0.00000
     -0.00635      0.02616      0.00000
      0.06396      0.00765      0.00000
      0.02616     -0.00635      0.00000
      0.04478      0.04478      0.00000
      0.03108      0.03108      0.00000
      0.02505     -0.00923      0.05695
      0.02505     -0.00923     -0.05695
      0.02703      0.03881     -0.00702
      0.02703      0.03881      0.00702
      0.04642      0.01728     -0.00217
      0.04642      0.01728      0.00217
      0.00789      0.02048     -0.00020
      0.00789      0.02048      0.00020
     -0.00923      0.02505      0.05695
     -0.00923      0.02505     -0.05695
      0.01728      0.04642     -0.00217
      0.01728      0.04642      0.00217
      0.03881      0.02703     -0.00702
      0.03881      0.02703      0.00702
      0.02048      0.00789     -0.00020
      0.02048      0.00789      0.00020

 NEB: forces: par spring, perp REAL, dneb     0.000324    0.140444    0.000000
 NEB: distance to prev, next image, angle between     0.797777    0.797841  152.188109
 NEB: projections on to tangent (spring, REAL)     0.000324   -0.236801

  FORCES: max atom, RMS     0.060200    0.025225
  FORCE total and by dimension    0.140444    0.043499
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.239E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.9192
 eigenvalue spectrum of G is  8.9192


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


    WAVPRE:  cpu time    0.36: real time    0.36
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.21: real time    0.22
     LOOP+:  cpu time   26.40: real time   26.41
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.18: real time    1.18
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.33: real time    4.33
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.12: real time    6.13

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.7242301E-02  (-0.1919786E-01)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9968390 magnetization 

 Broyden mixing:
  rms(total) = 0.20766E-01    rms(broyden)= 0.20765E-01
  rms(prec ) = 0.55607E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.01837528
  -1/2 Hartree   DENC   =       -28.92992679
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50844156
  PAW double counting   =      1104.21691844     -114.02171984
  entropy T*S    EENTRO =         0.01961160
  eigenvalues    EBANDS =       344.25186881
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63813838 eV

  energy without entropy =      -99.65774998  energy(sigma->0) =      -99.64467558


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




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


    POTLOK:  cpu time    1.12: real time    1.12
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.25: real time    4.25
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.98: real time    5.98

 eigenvalue-minimisations  :   146
 total energy-change (2. order) : 0.2892727E-02  (-0.2486802E-02)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9968641 magnetization 

 Broyden mixing:
  rms(total) = 0.56221E-02    rms(broyden)= 0.56221E-02
  rms(prec ) = 0.12307E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0891
  1.0891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.01837528
  -1/2 Hartree   DENC   =       -28.86842382
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50763196
  PAW double counting   =      1104.22797660     -114.03333722
  entropy T*S    EENTRO =         0.01576129
  eigenvalues    EBANDS =       344.19685851
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63524565 eV

  energy without entropy =      -99.65100695  energy(sigma->0) =      -99.64049942


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.59: real time    4.59
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.34: real time    6.35

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.6637693E-04  (-0.1022624E-03)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9968223 magnetization 

 Broyden mixing:
  rms(total) = 0.32265E-02    rms(broyden)= 0.32265E-02
  rms(prec ) = 0.55341E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3028
  0.9134  1.6921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.01837528
  -1/2 Hartree   DENC   =       -28.88698779
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50680739
  PAW double counting   =      1104.22784282     -114.03320974
  entropy T*S    EENTRO =         0.01578251
  eigenvalues    EBANDS =       344.21464937
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63517928 eV

  energy without entropy =      -99.65096178  energy(sigma->0) =      -99.64044011


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.29: real time    3.29
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.51: real time    4.52

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.1241219E-04  (-0.1103310E-04)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9968223 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.01837528
  -1/2 Hartree   DENC   =       -28.89248220
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50636190
  PAW double counting   =      1104.22758690     -114.03292906
  entropy T*S    EENTRO =         0.01578848
  eigenvalues    EBANDS =       344.21967996
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63516687 eV

  energy without entropy =      -99.65095535  energy(sigma->0) =      -99.64042969


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6462       2 -72.8103       3 -72.2471       4 -72.8103       5 -72.2471
       6 -72.3752       7 -72.4233       8 -72.8830       9 -72.5679      10 -72.8328
      11 -72.4723      12 -72.8328      13 -72.4723      14 -72.6525      15 -72.5307
      16 -72.6601      17 -72.6601      18 -72.7149      19 -72.7149      20 -72.7976
      21 -72.7976      22 -72.6262      23 -72.6262      24 -72.6601      25 -72.6601
      26 -72.7976      27 -72.7976      28 -72.7149      29 -72.7149      30 -72.6262
      31 -72.6262
 
 
 
 E-fermi :   8.2012     XC(G=0): -10.1722     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2386      2.00000
      2      -1.1545      2.00000
      3      -1.0181      2.00000
      4      -0.9855      2.00000
      5      -0.9042      2.00000
      6      -0.8534      2.00000
      7      -0.6384      2.00000
      8       1.0900      2.00000
      9       1.1301      2.00000
     10       1.2111      2.00000
     11       1.2333      2.00000
     12       1.2655      2.00000
     13       1.2921      2.00000
     14       1.3240      2.00000
     15       1.3402      2.00000
     16       1.4616      2.00000
     17       1.4965      2.00000
     18       1.5239      2.00000
     19       2.2087      2.00000
     20       3.3107      2.00000
     21       3.4980      2.00000
     22       3.5146      2.00000
     23       3.5370      2.00000
     24       3.6346      2.00000
     25       3.6578      2.00000
     26       3.7666      2.00000
     27       4.3965      2.00000
     28       5.1763      2.00000
     29       5.1827      2.00000
     30       5.1907      2.00000
     31       6.4604      2.00000
     32       6.5466      2.00000
     33       6.7543      2.00000
     34       7.0097      2.00000
     35       7.0691      2.00000
     36       7.0793      2.00000
     37       7.2175      2.00000
     38       7.2276      2.00000
     39       7.2763      2.00000
     40       7.3011      2.00000
     41       7.3042      2.00000
     42       7.4224      2.00000
     43       7.5468      2.00004
     44       7.5655      2.00007
     45       7.6196      2.00031
     46       7.9707      2.06914
     47       8.2082      0.94117
     48       8.3437      0.07164
     49       8.3617      0.01864
     50       8.4321     -0.06924
     51       8.5539     -0.03176
     52       9.1158      0.00000
     53       9.1269      0.00000
     54       9.2524      0.00000
     55       9.2742      0.00000
     56       9.3208      0.00000
     57       9.3218      0.00000
     58       9.3270      0.00000
     59       9.3903      0.00000
     60       9.4127      0.00000
     61       9.4307      0.00000
     62       9.4690      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
  8.445  -0.006  -0.001   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.027   0.000
 -0.001   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.144  -0.569   0.003   0.000   0.003  -0.009   0.000  -0.009
 -0.569   0.472  -0.019   0.000  -0.019   0.008   0.000   0.008
  0.003  -0.019   0.858   0.000   0.020  -0.163   0.000  -0.002
  0.000   0.000   0.000   0.799   0.000   0.000  -0.162   0.000
  0.003  -0.019   0.020   0.000   0.858  -0.002   0.000  -0.163
 -0.009   0.008  -0.163   0.000  -0.002   0.039   0.000   0.000
  0.000   0.000   0.000  -0.162   0.000   0.000   0.040   0.000
 -0.009   0.008  -0.002   0.000  -0.163   0.000   0.000   0.039


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.635167 eV

  energy  without entropy=      -99.650955  energy(sigma->0) =      -99.640430
 
    CHARGE:  cpu time    0.49: real time    0.49
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.63: real time    1.63
    STRESS:  cpu time    2.04: real time    2.04
    FORCOR:  cpu time    1.39: real time    1.39
    FORHAR:  cpu time    0.54: real time    0.54
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -749.98567  -749.98567  -750.05574    -6.96158     0.00000     0.00000
  Hartree    12.32404    12.32404     4.25299    -2.11738     0.00000     0.00000
  E(xc)    -266.51011  -266.51011  -266.48874     0.03001     0.00000     0.00000
  Local     -10.52249   -10.52249     2.60446     9.27327     0.00000     0.00000
  n-local   564.47987   564.47987   563.15715    -0.57345     0.00000     0.00000
  augment   -26.72473   -26.72473   -26.33866     0.00057     0.00001     0.00000
  Kinetic   485.84725   485.84725   486.75282     2.05413     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.57884     2.57884     7.55497     1.70558     0.00000     0.00000
  in kB       8.10182     8.10182    23.73508     5.35834     0.00000     0.00000
  external pressure =       13.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.291E+01 0.291E+01 -.199E-07   -.229E+01 -.229E+01 -.283E-14   -.644E+00 -.644E+00 0.000E+00   0.383E-02 0.383E-02 0.666E-13
   -.412E+01 -.464E+01 0.706E-08   0.345E+01 0.297E+01 -.666E-15   0.686E+00 0.168E+01 0.000E+00   0.843E-03 -.259E-02 -.492E-13
   -.390E+01 -.234E+01 -.164E-07   0.355E+01 0.199E+01 0.394E-14   0.353E+00 0.332E+00 0.000E+00   0.254E-02 -.287E-02 0.248E-13
   -.464E+01 -.412E+01 0.706E-08   0.297E+01 0.345E+01 0.722E-15   0.168E+01 0.686E+00 0.000E+00   -.259E-02 0.843E-03 -.163E-12
   -.234E+01 -.390E+01 -.164E-07   0.199E+01 0.355E+01 0.555E-16   0.332E+00 0.353E+00 0.000E+00   -.287E-02 0.254E-02 0.193E-12
   0.339E+01 0.339E+01 -.150E-06   -.347E+01 -.347E+01 -.167E-15   0.771E-01 0.771E-01 0.000E+00   -.270E-02 -.270E-02 -.685E-13
   0.649E+01 0.649E+01 -.167E-09   -.471E+01 -.471E+01 -.411E-14   -.178E+01 -.178E+01 0.000E+00   -.273E-02 -.273E-02 0.513E-13
   0.204E+01 0.204E+01 0.138E-06   -.431E+01 -.431E+01 -.150E-14   0.244E+01 0.244E+01 0.000E+00   -.213E-02 -.213E-02 -.712E-13
   0.113E+01 0.113E+01 -.905E-07   -.109E+01 -.109E+01 0.200E-14   -.277E-01 -.277E-01 0.000E+00   -.995E-03 -.995E-03 0.730E-13
   0.103E+02 -.211E+01 -.397E-07   -.989E+01 0.347E+01 0.111E-14   -.421E+00 -.135E+01 0.000E+00   0.543E-03 0.664E-03 -.697E-13
   0.816E+01 -.203E+01 0.579E-07   -.709E+01 0.145E+01 0.122E-14   -.107E+01 0.587E+00 0.000E+00   -.327E-03 0.263E-04 0.846E-13
   -.211E+01 0.103E+02 -.397E-07   0.347E+01 -.989E+01 0.300E-14   -.135E+01 -.421E+00 0.000E+00   0.664E-03 0.543E-03 -.243E-12
   -.203E+01 0.816E+01 0.579E-07   0.145E+01 -.709E+01 0.666E-15   0.587E+00 -.107E+01 0.000E+00   0.263E-04 -.327E-03 0.178E-12
   -.840E+01 -.840E+01 -.341E-07   0.852E+01 0.852E+01 -.172E-14   -.114E+00 -.114E+00 0.000E+00   0.151E-02 0.151E-02 0.946E-13
   -.973E+01 -.973E+01 -.170E-06   0.773E+01 0.773E+01 -.105E-14   0.200E+01 0.200E+01 0.000E+00   -.132E-03 -.132E-03 -.842E-13
   0.106E+02 -.129E+01 0.966E+01   -.962E+01 0.101E+01 -.940E+01   -.100E+01 0.292E+00 -.287E+00   -.122E-02 0.331E-02 0.356E-03
   0.106E+02 -.129E+01 -.966E+01   -.962E+01 0.101E+01 0.940E+01   -.100E+01 0.292E+00 0.287E+00   -.122E-02 0.331E-02 -.356E-03
   0.179E+01 0.101E+01 0.970E+01   -.147E+01 -.137E+01 -.906E+01   -.328E+00 0.349E+00 -.643E+00   -.612E-03 -.258E-02 0.152E-02
   0.179E+01 0.101E+01 -.970E+01   -.147E+01 -.137E+01 0.906E+01   -.328E+00 0.349E+00 0.643E+00   -.612E-03 -.258E-02 -.152E-02
   -.966E+01 -.140E+01 0.114E+02   0.954E+01 0.106E+01 -.111E+02   0.102E+00 0.323E+00 -.198E+00   0.102E-02 0.236E-02 -.748E-04
   -.966E+01 -.140E+01 -.114E+02   0.954E+01 0.106E+01 0.111E+02   0.102E+00 0.323E+00 0.198E+00   0.102E-02 0.236E-02 0.748E-04
   -.932E+00 0.566E+00 0.117E+02   0.123E+01 -.512E+00 -.989E+01   -.294E+00 -.570E-01 -.184E+01   0.136E-02 -.292E-02 0.510E-03
   -.932E+00 0.566E+00 -.117E+02   0.123E+01 -.512E+00 0.989E+01   -.294E+00 -.570E-01 0.184E+01   0.136E-02 -.292E-02 -.510E-03
   -.129E+01 0.106E+02 0.966E+01   0.101E+01 -.962E+01 -.940E+01   0.292E+00 -.100E+01 -.287E+00   0.331E-02 -.122E-02 0.356E-03
   -.129E+01 0.106E+02 -.966E+01   0.101E+01 -.962E+01 0.940E+01   0.292E+00 -.100E+01 0.287E+00   0.331E-02 -.122E-02 -.356E-03
   -.140E+01 -.966E+01 0.114E+02   0.106E+01 0.954E+01 -.111E+02   0.323E+00 0.102E+00 -.198E+00   0.236E-02 0.102E-02 -.748E-04
   -.140E+01 -.966E+01 -.114E+02   0.106E+01 0.954E+01 0.111E+02   0.323E+00 0.102E+00 0.198E+00   0.236E-02 0.102E-02 0.748E-04
   0.101E+01 0.179E+01 0.970E+01   -.137E+01 -.147E+01 -.906E+01   0.349E+00 -.328E+00 -.643E+00   -.258E-02 -.612E-03 0.152E-02
   0.101E+01 0.179E+01 -.970E+01   -.137E+01 -.147E+01 0.906E+01   0.349E+00 -.328E+00 0.643E+00   -.258E-02 -.612E-03 -.152E-02
   0.566E+00 -.932E+00 0.117E+02   -.512E+00 0.123E+01 -.989E+01   -.570E-01 -.294E+00 -.184E+01   -.292E-02 0.136E-02 0.510E-03
   0.566E+00 -.932E+00 -.117E+02   -.512E+00 0.123E+01 0.989E+01   -.570E-01 -.294E+00 0.184E+01   -.292E-02 0.136E-02 -.510E-03
 -----------------------------------------------------------------------------------------------
   -.152E+01 -.152E+01 -.680E-06   0.314E-13 0.644E-14 0.355E-14   0.152E+01 0.152E+01 0.000E+00   -.307E-02 -.307E-02 0.908E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04678      0.04678      3.99473        -0.020658     -0.020658      0.000000
     -0.00494      3.92107      0.00000         0.012034      0.010474      0.000000
      0.00277      4.02413      3.99473         0.009398     -0.022129      0.000000
      3.92107     -0.00494      0.00000         0.010474      0.012034      0.000000
      4.02413      0.00277      3.99473        -0.022129      0.009398      0.000000
      4.00811      4.00811      0.00000        -0.008910     -0.008910      0.000000
      4.07170      4.07170      3.99473        -0.005303     -0.005303      0.000000
      1.57528      1.57528      0.00000         0.158319      0.158319      0.000000
      2.02307      2.02307      3.99473         0.008893      0.008893      0.000000
      1.99230      6.09462      0.00000        -0.034445      0.018683      0.000000
      2.07537      5.95360      3.99473        -0.002516      0.002384      0.000000
      6.09462      1.99230      0.00000         0.018683     -0.034445      0.000000
      5.95360      2.07537      3.99473         0.002384     -0.002516      0.000000
      5.99495      5.99495      0.00000         0.014298      0.014298      0.000000
      5.93043      5.93043      3.99473         0.001678      0.001678      0.000000
      2.07466     -0.02596      2.08626        -0.022851      0.011441     -0.031361
      2.07466     -0.02596      5.90321        -0.022851      0.011441      0.031361
      2.02584      3.98567      2.00865        -0.010798     -0.008372      0.004061
      2.02584      3.98567      5.98081        -0.010798     -0.008372     -0.004061
      5.99667     -0.00300      2.00417        -0.017632     -0.016968      0.006004
      5.99667     -0.00300      5.98530        -0.017632     -0.016968     -0.006004
      6.01042      4.01785      2.08612         0.000140     -0.006060     -0.001045
      6.01042      4.01785      5.90334         0.000140     -0.006060      0.001045
     -0.02596      2.07466      2.08626         0.011441     -0.022851     -0.031361
     -0.02596      2.07466      5.90321         0.011441     -0.022851      0.031361
     -0.00300      5.99667      2.00417        -0.016968     -0.017632      0.006004
     -0.00300      5.99667      5.98530        -0.016968     -0.017632     -0.006004
      3.98567      2.02584      2.00865        -0.008372     -0.010798      0.004061
      3.98567      2.02584      5.98081        -0.008372     -0.010798     -0.004061
      4.01785      6.01042      2.08612        -0.006060      0.000140     -0.001045
      4.01785      6.01042      5.90334        -0.006060      0.000140      0.001045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000285     -0.000285     -0.000001
 d Force = 0.4315652E-02[ 0.381E-02, 0.482E-02]  d Energy = 0.4295292E-02 0.204E-04
 d Force = 0.5689817E+00[ 0.546E+00, 0.592E+00]  d Ewald  = 0.5689760E+00 0.562E-05


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


    POTLOK:  cpu time    1.23: real time    1.23


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.02128     -0.02128      0.00000
      0.07920     -0.01470      0.00000
     -0.01186      0.06407      0.00000
     -0.01470      0.07920      0.00000
      0.06407     -0.01186      0.00000
      0.02210      0.02210      0.00000
      0.03251      0.03251      0.00000
     -0.67829     -0.67829      0.00000
      0.01125      0.01125      0.00000
      0.01354      0.05903      0.00000
     -0.00851      0.02755      0.00000
      0.05903      0.01354      0.00000
      0.02755     -0.00851      0.00000
      0.03795      0.03795      0.00000
      0.02870      0.02870      0.00000
      0.02367     -0.00735      0.06318
      0.02367     -0.00735     -0.06318
      0.03047      0.03698     -0.00691
      0.03047      0.03698      0.00691
      0.04888      0.01807     -0.00133
      0.04888      0.01807      0.00133
      0.00886      0.01979     -0.00348
      0.00886      0.01979      0.00348
     -0.00735      0.02367      0.06318
     -0.00735      0.02367     -0.06318
      0.01807      0.04888     -0.00133
      0.01807      0.04888      0.00133
      0.03698      0.03047     -0.00691
      0.03698      0.03047      0.00691
      0.01979      0.00886     -0.00348
      0.01979      0.00886      0.00348

 NEB: forces: par spring, perp REAL, dneb     0.005845    0.113924    0.000000
 NEB: distance to prev, next image, angle between     0.801413    0.802582  150.997425
 NEB: projections on to tangent (spring, REAL)     0.005845   -0.231522

  FORCES: max atom, RMS     0.045214    0.020488
  FORCE total and by dimension    0.114073    0.032695
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.161E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.8124
 eigenvalue spectrum of G is  9.8124


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


    WAVPRE:  cpu time    0.36: real time    0.36
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.21: real time    0.22
     LOOP+:  cpu time   31.33: real time   31.49
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.20: real time    1.20
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.32: real time    4.33
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.13: real time    6.13

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.3924312E-02  (-0.9768246E-02)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9968900 magnetization 

 Broyden mixing:
  rms(total) = 0.14367E-01    rms(broyden)= 0.14367E-01
  rms(prec ) = 0.39252E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.45809005
  -1/2 Hartree   DENC   =       -28.52646431
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51362735
  PAW double counting   =      1104.22800054     -114.03334844
  entropy T*S    EENTRO =         0.02178758
  eigenvalues    EBANDS =       344.29071219
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63910359 eV

  energy without entropy =      -99.66089117  energy(sigma->0) =      -99.64636612


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.28: real time    4.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.53: real time    0.53
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.06: real time    6.07

 eigenvalue-minimisations  :   146
 total energy-change (2. order) : 0.1437058E-02  (-0.1248215E-02)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9969124 magnetization 

 Broyden mixing:
  rms(total) = 0.37228E-02    rms(broyden)= 0.37227E-02
  rms(prec ) = 0.83550E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0782
  1.0782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.45809005
  -1/2 Hartree   DENC   =       -28.47877359
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51311369
  PAW double counting   =      1104.23430169     -114.03996337
  entropy T*S    EENTRO =         0.01905801
  eigenvalues    EBANDS =       344.24698823
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63766653 eV

  energy without entropy =      -99.65672454  energy(sigma->0) =      -99.64401920


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




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


    POTLOK:  cpu time    1.13: real time    1.13
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.23: real time    4.23
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.43: real time    5.44

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.2725931E-04  (-0.4973766E-04)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9969124 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.45809005
  -1/2 Hartree   DENC   =       -28.49178307
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51254985
  PAW double counting   =      1104.23393972     -114.03959125
  entropy T*S    EENTRO =         0.01910707
  eigenvalues    EBANDS =       344.25940193
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.63763927 eV

  energy without entropy =      -99.65674634  energy(sigma->0) =      -99.64400830


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6444       2 -72.8104       3 -72.2520       4 -72.8104       5 -72.2520
       6 -72.3842       7 -72.4228       8 -72.8685       9 -72.5674      10 -72.8327
      11 -72.4743      12 -72.8327      13 -72.4743      14 -72.6546      15 -72.5272
      16 -72.6595      17 -72.6595      18 -72.7147      19 -72.7147      20 -72.7925
      21 -72.7925      22 -72.6289      23 -72.6289      24 -72.6595      25 -72.6595
      26 -72.7925      27 -72.7925      28 -72.7147      29 -72.7147      30 -72.6289
      31 -72.6289
 
 
 
 E-fermi :   8.2044     XC(G=0): -10.1724     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2374      2.00000
      2      -1.1513      2.00000
      3      -1.0173      2.00000
      4      -0.9848      2.00000
      5      -0.9027      2.00000
      6      -0.8499      2.00000
      7      -0.6421      2.00000
      8       1.0931      2.00000
      9       1.1312      2.00000
     10       1.2092      2.00000
     11       1.2301      2.00000
     12       1.2675      2.00000
     13       1.2942      2.00000
     14       1.3279      2.00000
     15       1.3444      2.00000
     16       1.4622      2.00000
     17       1.4971      2.00000
     18       1.5227      2.00000
     19       2.2052      2.00000
     20       3.3111      2.00000
     21       3.5004      2.00000
     22       3.5140      2.00000
     23       3.5380      2.00000
     24       3.6341      2.00000
     25       3.6571      2.00000
     26       3.7664      2.00000
     27       4.3915      2.00000
     28       5.1776      2.00000
     29       5.1833      2.00000
     30       5.1917      2.00000
     31       6.4620      2.00000
     32       6.5478      2.00000
     33       6.7538      2.00000
     34       7.0137      2.00000
     35       7.0660      2.00000
     36       7.0812      2.00000
     37       7.2211      2.00000
     38       7.2257      2.00000
     39       7.2786      2.00000
     40       7.3041      2.00000
     41       7.3136      2.00000
     42       7.4195      2.00000
     43       7.5429      2.00003
     44       7.5635      2.00006
     45       7.6158      2.00026
     46       7.9679      2.07033
     47       8.2093      0.95890
     48       8.3529      0.05233
     49       8.3640      0.02089
     50       8.4320     -0.06831
     51       8.5505     -0.03449
     52       9.1061      0.00000
     53       9.1325      0.00000
     54       9.2540      0.00000
     55       9.2752      0.00000
     56       9.3208      0.00000
     57       9.3224      0.00000
     58       9.3262      0.00000
     59       9.3902      0.00000
     60       9.4139      0.00000
     61       9.4258      0.00000
     62       9.4717      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
  8.445  -0.006  -0.001   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.027   0.000
 -0.001   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.143  -0.572   0.002   0.000   0.002  -0.009   0.000  -0.009
 -0.572   0.477  -0.019   0.000  -0.019   0.009   0.000   0.009
  0.002  -0.019   0.858   0.000   0.021  -0.163   0.000  -0.002
  0.000   0.000   0.000   0.800   0.000   0.000  -0.162   0.000
  0.002  -0.019   0.021   0.000   0.858  -0.002   0.000  -0.163
 -0.009   0.009  -0.163   0.000  -0.002   0.039   0.000   0.000
  0.000   0.000   0.000  -0.162   0.000   0.000   0.040   0.000
 -0.009   0.009  -0.002   0.000  -0.163   0.000   0.000   0.039


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.637639 eV

  energy  without entropy=      -99.656746  energy(sigma->0) =      -99.644008
 
    CHARGE:  cpu time    0.49: real time    0.49
    FORLOC:  cpu time    0.28: real time    0.28
    FORNL :  cpu time    1.63: real time    1.63
    STRESS:  cpu time    2.04: real time    2.04
    FORCOR:  cpu time    1.33: real time    1.33
    FORHAR:  cpu time    0.53: real time    0.53
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -750.15733  -750.15733  -750.15221    -6.76442     0.00000     0.00000
  Hartree    12.26790    12.26790     3.97248    -2.11188     0.00000     0.00000
  E(xc)    -266.49794  -266.49794  -266.49386     0.02651     0.00000     0.00000
  Local     -10.24109   -10.24109     2.89015     9.05173     0.00000     0.00000
  n-local   564.41241   564.41241   563.33697    -0.53057     0.00000     0.00000
  augment   -26.72087   -26.72087   -26.35199    -0.00233     0.00000     0.00001
  Kinetic   485.89479   485.89478   486.55693     2.06965     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.62855     2.62855     7.42917     1.73867     0.00000     0.00000
  in kB       8.25799     8.25799    23.33988     5.46229     0.00000     0.00000
  external pressure =       13.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.272E+01 0.272E+01 -.534E-07   -.215E+01 -.215E+01 0.244E-14   -.580E+00 -.580E+00 0.000E+00   -.472E-02 -.472E-02 0.294E-12
   -.377E+01 -.479E+01 -.216E-07   0.320E+01 0.309E+01 0.444E-15   0.579E+00 0.170E+01 0.000E+00   -.266E-02 0.433E-02 -.340E-12
   -.384E+01 -.229E+01 -.306E-07   0.351E+01 0.193E+01 0.394E-14   0.340E+00 0.329E+00 0.000E+00   -.515E-02 0.830E-02 0.320E-12
   -.479E+01 -.377E+01 -.216E-07   0.309E+01 0.320E+01 -.666E-15   0.170E+01 0.579E+00 0.000E+00   0.433E-02 -.266E-02 -.329E-12
   -.229E+01 -.384E+01 -.306E-07   0.193E+01 0.351E+01 0.305E-14   0.329E+00 0.340E+00 0.000E+00   0.830E-02 -.515E-02 0.362E-12
   0.324E+01 0.324E+01 -.147E-06   -.332E+01 -.332E+01 0.000E+00   0.795E-01 0.795E-01 0.000E+00   -.521E-03 -.521E-03 -.558E-12
   0.646E+01 0.646E+01 0.461E-10   -.469E+01 -.469E+01 -.605E-14   -.178E+01 -.178E+01 0.000E+00   0.480E-02 0.480E-02 0.579E-12
   0.188E+01 0.188E+01 0.133E-06   -.418E+01 -.418E+01 -.333E-15   0.246E+01 0.246E+01 0.000E+00   -.123E-02 -.123E-02 -.367E-12
   0.128E+01 0.128E+01 -.887E-07   -.119E+01 -.119E+01 -.688E-14   -.886E-01 -.886E-01 0.000E+00   0.331E-02 0.331E-02 0.440E-12
   0.989E+01 -.178E+01 0.454E-08   -.960E+01 0.324E+01 0.777E-15   -.319E+00 -.144E+01 0.000E+00   -.555E-03 -.243E-02 -.221E-12
   0.817E+01 -.206E+01 0.530E-07   -.708E+01 0.148E+01 0.255E-14   -.110E+01 0.588E+00 0.000E+00   0.271E-02 -.612E-02 0.272E-12
   -.178E+01 0.989E+01 0.454E-08   0.324E+01 -.960E+01 -.183E-14   -.144E+01 -.319E+00 0.000E+00   -.243E-02 -.555E-03 -.507E-12
   -.206E+01 0.817E+01 0.530E-07   0.148E+01 -.708E+01 0.300E-14   0.588E+00 -.110E+01 0.000E+00   -.612E-02 0.271E-02 0.579E-12
   -.810E+01 -.810E+01 -.672E-07   0.828E+01 0.828E+01 -.128E-14   -.166E+00 -.166E+00 0.000E+00   0.350E-02 0.350E-02 -.337E-12
   -.965E+01 -.965E+01 -.170E-06   0.766E+01 0.766E+01 0.222E-15   0.199E+01 0.199E+01 0.000E+00   -.341E-02 -.341E-02 0.334E-12
   0.105E+02 -.113E+01 0.935E+01   -.950E+01 0.873E+00 -.917E+01   -.969E+00 0.264E+00 -.203E+00   -.128E-02 -.876E-03 -.629E-02
   0.105E+02 -.113E+01 -.935E+01   -.950E+01 0.873E+00 0.917E+01   -.969E+00 0.264E+00 0.203E+00   -.128E-02 -.876E-03 0.629E-02
   0.163E+01 0.812E+00 0.976E+01   -.135E+01 -.120E+01 -.910E+01   -.295E+00 0.380E+00 -.650E+00   0.392E-02 0.270E-02 -.251E-02
   0.163E+01 0.812E+00 -.976E+01   -.135E+01 -.120E+01 0.910E+01   -.295E+00 0.380E+00 0.650E+00   0.392E-02 0.270E-02 0.251E-02
   -.949E+01 -.145E+01 0.113E+02   0.938E+01 0.110E+01 -.111E+02   0.884E-01 0.345E+00 -.183E+00   0.406E-03 -.653E-02 -.360E-02
   -.949E+01 -.145E+01 -.113E+02   0.938E+01 0.110E+01 0.111E+02   0.884E-01 0.345E+00 0.183E+00   0.406E-03 -.653E-02 0.360E-02
   -.885E+00 0.621E+00 0.120E+02   0.117E+01 -.563E+00 -.101E+02   -.280E+00 -.689E-01 -.189E+01   -.274E-02 0.624E-02 0.157E-02
   -.885E+00 0.621E+00 -.120E+02   0.117E+01 -.563E+00 0.101E+02   -.280E+00 -.689E-01 0.189E+01   -.274E-02 0.624E-02 -.157E-02
   -.113E+01 0.105E+02 0.935E+01   0.873E+00 -.950E+01 -.917E+01   0.264E+00 -.969E+00 -.203E+00   -.876E-03 -.128E-02 -.629E-02
   -.113E+01 0.105E+02 -.935E+01   0.873E+00 -.950E+01 0.917E+01   0.264E+00 -.969E+00 0.203E+00   -.876E-03 -.128E-02 0.629E-02
   -.145E+01 -.949E+01 0.113E+02   0.110E+01 0.938E+01 -.111E+02   0.345E+00 0.884E-01 -.183E+00   -.653E-02 0.406E-03 -.360E-02
   -.145E+01 -.949E+01 -.113E+02   0.110E+01 0.938E+01 0.111E+02   0.345E+00 0.884E-01 0.183E+00   -.653E-02 0.406E-03 0.360E-02
   0.812E+00 0.163E+01 0.976E+01   -.120E+01 -.135E+01 -.910E+01   0.380E+00 -.295E+00 -.650E+00   0.270E-02 0.392E-02 -.251E-02
   0.812E+00 0.163E+01 -.976E+01   -.120E+01 -.135E+01 0.910E+01   0.380E+00 -.295E+00 0.650E+00   0.270E-02 0.392E-02 0.251E-02
   0.621E+00 -.885E+00 0.120E+02   -.563E+00 0.117E+01 -.101E+02   -.689E-01 -.280E+00 -.189E+01   0.624E-02 -.274E-02 0.157E-02
   0.621E+00 -.885E+00 -.120E+02   -.563E+00 0.117E+01 0.101E+02   -.689E-01 -.280E+00 0.189E+01   0.624E-02 -.274E-02 -.157E-02
 -----------------------------------------------------------------------------------------------
   -.152E+01 -.152E+01 -.647E-06   -.201E-13 0.000E+00 0.711E-14   0.152E+01 0.152E+01 0.000E+00   0.384E-02 0.384E-02 0.568E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04344      0.04344      3.99473        -0.013494     -0.013494      0.000000
      0.00070      3.91943      0.00000         0.003056      0.012965      0.000000
      0.00406      4.02306      3.99473         0.008840     -0.024106      0.000000
      3.91943      0.00070      0.00000         0.012965      0.003056      0.000000
      4.02306      0.00406      3.99473        -0.024106      0.008840      0.000000
      4.00797      4.00797      0.00000        -0.005838     -0.005838      0.000000
      4.07135      4.07135      3.99473        -0.003496     -0.003496      0.000000
      1.57668      1.57668      0.00000         0.155186      0.155186      0.000000
      2.02542      2.02542      3.99473         0.005822      0.005822      0.000000
      1.98437      6.10322      0.00000        -0.025523      0.014832      0.000000
      2.07599      5.95439      3.99473        -0.002465      0.001303      0.000000
      6.10322      1.98437      0.00000         0.014832     -0.025523      0.000000
      5.95439      2.07599      3.99473         0.001303     -0.002465      0.000000
      5.99814      5.99814      0.00000         0.013107      0.013107      0.000000
      5.93036      5.93036      3.99473         0.000857      0.000857      0.000000
      2.07178     -0.02383      2.08285        -0.019530      0.008543     -0.024414
      2.07178     -0.02383      5.90661        -0.019530      0.008543      0.024414
      2.02465      3.98481      2.00905        -0.009422     -0.010396      0.006927
      2.02465      3.98481      5.98042        -0.009422     -0.010396     -0.006927
      5.99665     -0.00476      2.00426        -0.018721     -0.015845      0.004031
      5.99665     -0.00476      5.98520        -0.018721     -0.015845     -0.004031
      6.01060      4.01758      2.08820        -0.000306     -0.004846     -0.004648
      6.01060      4.01758      5.90126        -0.000306     -0.004846      0.004648
     -0.02383      2.07178      2.08285         0.008543     -0.019530     -0.024414
     -0.02383      2.07178      5.90661         0.008543     -0.019530      0.024414
     -0.00476      5.99665      2.00426        -0.015845     -0.018721      0.004031
     -0.00476      5.99665      5.98520        -0.015845     -0.018721     -0.004031
      3.98481      2.02465      2.00905        -0.010396     -0.009422      0.006927
      3.98481      2.02465      5.98042        -0.010396     -0.009422     -0.006927
      4.01758      6.01060      2.08820        -0.004846     -0.000306     -0.004648
      4.01758      6.01060      5.90126        -0.004846     -0.000306      0.004648
 -----------------------------------------------------------------------------------
    total drift:                               -0.000782     -0.000782     -0.000001
 d Force = 0.2462884E-02[ 0.217E-02, 0.276E-02]  d Energy = 0.2472406E-02-0.952E-05
 d Force = 0.4397141E+00[ 0.428E+00, 0.451E+00]  d Ewald  = 0.4397148E+00-0.664E-06


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


    POTLOK:  cpu time    1.19: real time    1.19


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.01891     -0.01891      0.00000
      0.07829     -0.01902      0.00000
     -0.01286      0.06391      0.00000
     -0.01902      0.07829      0.00000
      0.06391     -0.01286      0.00000
      0.02282      0.02282      0.00000
      0.03395      0.03395      0.00000
     -0.67760     -0.67760      0.00000
      0.01015      0.01015      0.00000
      0.01695      0.05453      0.00000
     -0.00980      0.02773      0.00000
      0.05453      0.01695      0.00000
      0.02773     -0.00980      0.00000
      0.03323      0.03323      0.00000
      0.02757      0.02757      0.00000
      0.02381     -0.00661      0.06772
      0.02381     -0.00661     -0.06772
      0.03237      0.03659     -0.00641
      0.03237      0.03659      0.00641
      0.05006      0.01966     -0.00047
      0.05006      0.01966      0.00047
      0.00980      0.01885     -0.00492
      0.00980      0.01885      0.00492
     -0.00661      0.02381      0.06772
     -0.00661      0.02381     -0.06772
      0.01966      0.05006     -0.00047
      0.01966      0.05006      0.00047
      0.03659      0.03237     -0.00641
      0.03659      0.03237      0.00641
      0.01885      0.00980     -0.00492
      0.01885      0.00980      0.00492

 NEB: forces: par spring, perp REAL, dneb     0.003535    0.089617    0.000000
 NEB: distance to prev, next image, angle between     0.804756    0.805463  150.053482
 NEB: projections on to tangent (spring, REAL)     0.003535   -0.228623

  FORCES: max atom, RMS     0.034954    0.016108
  FORCE total and by dimension    0.089687    0.027492
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.100E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.7967
 eigenvalue spectrum of G is 11.7967


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


    WAVPRE:  cpu time    0.36: real time    0.36
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   26.12: real time   26.14
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.17: real time    1.17
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.25: real time    4.25
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.51: real time    0.51
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.03: real time    6.04

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.6266988E-02  (-0.2526601E-01)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9970232 magnetization 

 Broyden mixing:
  rms(total) = 0.22269E-01    rms(broyden)= 0.22269E-01
  rms(prec ) = 0.60997E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.13339627
  -1/2 Hartree   DENC   =       -27.92074093
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52414579
  PAW double counting   =      1104.23324481     -114.03885666
  entropy T*S    EENTRO =         0.02879142
  eigenvalues    EBANDS =       344.35924366
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.64393352 eV

  energy without entropy =      -99.67272494  energy(sigma->0) =      -99.65353066


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




----------------------------------------- Iteration   13(   2)  ---------------------------------------


    POTLOK:  cpu time    1.13: real time    1.13
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.25: real time    4.25
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.49: real time    0.49
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.99: real time    5.99

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.3396497E-02  (-0.2334631E-02)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9970689 magnetization 

 Broyden mixing:
  rms(total) = 0.63473E-02    rms(broyden)= 0.63472E-02
  rms(prec ) = 0.14328E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1018
  1.1018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.13339627
  -1/2 Hartree   DENC   =       -27.84868609
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52314322
  PAW double counting   =      1104.24449797     -114.05067244
  entropy T*S    EENTRO =         0.02454022
  eigenvalues    EBANDS =       344.29439656
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.64053702 eV

  energy without entropy =      -99.66507725  energy(sigma->0) =      -99.64871710


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




----------------------------------------- Iteration   13(   3)  ---------------------------------------


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.60: real time    4.60
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.35: real time    6.35

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.8936805E-04  (-0.1380043E-03)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9970430 magnetization 

 Broyden mixing:
  rms(total) = 0.35762E-02    rms(broyden)= 0.35762E-02
  rms(prec ) = 0.59963E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2646
  0.8999  1.6292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.13339627
  -1/2 Hartree   DENC   =       -27.87045830
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52211224
  PAW double counting   =      1104.24569669     -114.05195445
  entropy T*S    EENTRO =         0.02454874
  eigenvalues    EBANDS =       344.31530193
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.64044765 eV

  energy without entropy =      -99.66499640  energy(sigma->0) =      -99.64863057


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




----------------------------------------- Iteration   13(   4)  ---------------------------------------


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.19: real time    3.19
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.42: real time    4.42

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1276797E-04  (-0.1410808E-04)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9970430 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.13339627
  -1/2 Hartree   DENC   =       -27.87642666
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52155233
  PAW double counting   =      1104.24534058     -114.05158084
  entropy T*S    EENTRO =         0.02456855
  eigenvalues    EBANDS =       344.32068585
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.64043489 eV

  energy without entropy =      -99.66500343  energy(sigma->0) =      -99.64862440


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6363       2 -72.8113       3 -72.2581       4 -72.8113       5 -72.2581
       6 -72.3958       7 -72.4303       8 -72.8504       9 -72.5614      10 -72.8318
      11 -72.4762      12 -72.8318      13 -72.4762      14 -72.6607      15 -72.5276
      16 -72.6550      17 -72.6550      18 -72.7145      19 -72.7145      20 -72.7856
      21 -72.7856      22 -72.6342      23 -72.6342      24 -72.6550      25 -72.6550
      26 -72.7856      27 -72.7856      28 -72.7145      29 -72.7145      30 -72.6342
      31 -72.6342
 
 
 
 E-fermi :   8.2088     XC(G=0): -10.1728     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2354      2.00000
      2      -1.1456      2.00000
      3      -1.0182      2.00000
      4      -0.9839      2.00000
      5      -0.8993      2.00000
      6      -0.8428      2.00000
      7      -0.6492      2.00000
      8       1.0987      2.00000
      9       1.1319      2.00000
     10       1.2056      2.00000
     11       1.2236      2.00000
     12       1.2705      2.00000
     13       1.2986      2.00000
     14       1.3350      2.00000
     15       1.3525      2.00000
     16       1.4649      2.00000
     17       1.4980      2.00000
     18       1.5199      2.00000
     19       2.1984      2.00000
     20       3.3118      2.00000
     21       3.5047      2.00000
     22       3.5132      2.00000
     23       3.5394      2.00000
     24       3.6333      2.00000
     25       3.6559      2.00000
     26       3.7660      2.00000
     27       4.3832      2.00000
     28       5.1795      2.00000
     29       5.1841      2.00000
     30       5.1934      2.00000
     31       6.4644      2.00000
     32       6.5497      2.00000
     33       6.7528      2.00000
     34       7.0208      2.00000
     35       7.0603      2.00000
     36       7.0849      2.00000
     37       7.2199      2.00000
     38       7.2269      2.00000
     39       7.2822      2.00000
     40       7.3125      2.00000
     41       7.3293      2.00000
     42       7.4146      2.00000
     43       7.5365      2.00002
     44       7.5611      2.00005
     45       7.6090      2.00019
     46       7.9621      2.07089
     47       8.2100      0.98944
     48       8.3671      0.02427
     49       8.3684      0.02100
     50       8.4329     -0.06705
     51       8.5449     -0.03881
     52       9.0899      0.00000
     53       9.1416      0.00000
     54       9.2567      0.00000
     55       9.2771      0.00000
     56       9.3187      0.00000
     57       9.3239      0.00000
     58       9.3257      0.00000
     59       9.3903      0.00000
     60       9.4169      0.00000
     61       9.4175      0.00000
     62       9.4763      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
  8.445  -0.006  -0.001   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.027   0.000
 -0.001   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.143  -0.568   0.000   0.000   0.000  -0.007   0.000  -0.007
 -0.568   0.471  -0.017   0.000  -0.017   0.007   0.000   0.007
  0.000  -0.017   0.859   0.000   0.022  -0.163   0.000  -0.002
  0.000   0.000   0.000   0.804   0.000   0.000  -0.163   0.000
  0.000  -0.017   0.022   0.000   0.859  -0.002   0.000  -0.163
 -0.007   0.007  -0.163   0.000  -0.002   0.039   0.000   0.000
  0.000   0.000   0.000  -0.163   0.000   0.000   0.041   0.000
 -0.007   0.007  -0.002   0.000  -0.163   0.000   0.000   0.039


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.640435 eV

  energy  without entropy=      -99.665003  energy(sigma->0) =      -99.648624
 
    CHARGE:  cpu time    0.49: real time    0.49
    FORLOC:  cpu time    0.28: real time    0.28
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.04: real time    2.04
    FORCOR:  cpu time    1.33: real time    1.33
    FORHAR:  cpu time    0.54: real time    0.54
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -750.42796  -750.42796  -750.28629    -6.47166     0.00000     0.00000
  Hartree    12.17162    12.17162     3.54309    -2.11780     0.00000     0.00000
  E(xc)    -266.48003  -266.48003  -266.50562     0.02064     0.00000     0.00000
  Local      -9.78306    -9.78306     3.27944     8.73210     0.00000     0.00000
  n-local   564.31324   564.31324   563.66602    -0.45889     0.00000     0.00000
  augment   -26.71464   -26.71464   -26.37597    -0.00752    -0.00001    -0.00001
  Kinetic   485.97642   485.97642   486.24087     2.10192     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.72628     2.72628     7.23223     1.79877     0.00000     0.00000
  in kB       8.56504     8.56504    22.72114     5.65111     0.00000     0.00000
  external pressure =       13.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.241E+01 0.241E+01 -.113E-06   -.193E+01 -.193E+01 -.411E-14   -.484E+00 -.484E+00 0.000E+00   0.261E-02 0.261E-02 -.182E-12
   -.325E+01 -.498E+01 -.630E-07   0.283E+01 0.327E+01 -.526E-12   0.407E+00 0.173E+01 0.000E+00   -.166E-03 -.147E-02 0.174E-12
   -.373E+01 -.221E+01 -.546E-07   0.342E+01 0.186E+01 -.463E-12   0.312E+00 0.333E+00 0.000E+00   0.113E-02 -.970E-03 -.189E-12
   -.498E+01 -.325E+01 -.630E-07   0.327E+01 0.283E+01 -.525E-12   0.173E+01 0.407E+00 0.000E+00   -.147E-02 -.166E-03 0.238E-12
   -.221E+01 -.373E+01 -.546E-07   0.186E+01 0.342E+01 -.458E-12   0.333E+00 0.312E+00 0.000E+00   -.970E-03 0.113E-02 -.273E-12
   0.303E+01 0.303E+01 -.139E-06   -.311E+01 -.311E+01 -.991E-12   0.833E-01 0.833E-01 0.000E+00   -.192E-02 -.192E-02 0.263E-12
   0.642E+01 0.642E+01 0.795E-09   -.463E+01 -.463E+01 -.995E-12   -.179E+01 -.179E+01 0.000E+00   -.141E-02 -.141E-02 -.286E-12
   0.162E+01 0.162E+01 0.121E-06   -.395E+01 -.395E+01 -.489E-13   0.249E+01 0.249E+01 0.000E+00   -.246E-02 -.246E-02 0.177E-12
   0.152E+01 0.152E+01 -.834E-07   -.134E+01 -.134E+01 0.000E+00   -.182E+00 -.182E+00 0.000E+00   -.145E-02 -.145E-02 -.235E-12
   0.928E+01 -.124E+01 0.679E-07   -.914E+01 0.285E+01 -.504E-12   -.158E+00 -.160E+01 0.000E+00   -.407E-03 0.923E-03 0.113E-12
   0.818E+01 -.211E+01 0.463E-07   -.703E+01 0.152E+01 -.502E-12   -.115E+01 0.584E+00 0.000E+00   -.794E-03 0.162E-04 -.129E-12
   -.124E+01 0.928E+01 0.679E-07   0.285E+01 -.914E+01 -.498E-12   -.160E+01 -.158E+00 0.000E+00   0.923E-03 -.407E-03 0.417E-12
   -.211E+01 0.818E+01 0.463E-07   0.152E+01 -.703E+01 -.503E-12   0.584E+00 -.115E+01 0.000E+00   0.162E-04 -.794E-03 -.491E-12
   -.760E+01 -.760E+01 -.108E-06   0.787E+01 0.787E+01 -.102E-11   -.259E+00 -.259E+00 0.000E+00   0.224E-02 0.224E-02 0.102E-12
   -.950E+01 -.950E+01 -.171E-06   0.753E+01 0.753E+01 -.103E-11   0.197E+01 0.197E+01 0.000E+00   0.157E-03 0.157E-03 -.776E-13
   0.102E+02 -.859E+00 0.886E+01   -.930E+01 0.645E+00 -.880E+01   -.908E+00 0.216E+00 -.756E-01   -.193E-02 0.253E-02 0.713E-03
   0.102E+02 -.859E+00 -.886E+01   -.930E+01 0.645E+00 0.880E+01   -.908E+00 0.216E+00 0.756E-01   -.193E-02 0.253E-02 -.713E-03
   0.138E+01 0.486E+00 0.985E+01   -.114E+01 -.928E+00 -.919E+01   -.245E+00 0.433E+00 -.661E+00   -.801E-03 -.178E-02 0.180E-02
   0.138E+01 0.486E+00 -.985E+01   -.114E+01 -.928E+00 0.919E+01   -.245E+00 0.433E+00 0.661E+00   -.801E-03 -.178E-02 -.180E-02
   -.922E+01 -.158E+01 0.111E+02   0.913E+01 0.118E+01 -.110E+02   0.700E-01 0.387E+00 -.155E+00   0.203E-02 0.786E-03 0.346E-03
   -.922E+01 -.158E+01 -.111E+02   0.913E+01 0.118E+01 0.110E+02   0.700E-01 0.387E+00 0.155E+00   0.203E-02 0.786E-03 -.346E-03
   -.811E+00 0.751E+00 0.123E+02   0.107E+01 -.659E+00 -.104E+02   -.261E+00 -.911E-01 -.195E+01   0.164E-02 -.106E-02 0.145E-02
   -.811E+00 0.751E+00 -.123E+02   0.107E+01 -.659E+00 0.104E+02   -.261E+00 -.911E-01 0.195E+01   0.164E-02 -.106E-02 -.145E-02
   -.859E+00 0.102E+02 0.886E+01   0.645E+00 -.930E+01 -.880E+01   0.216E+00 -.908E+00 -.756E-01   0.253E-02 -.193E-02 0.713E-03
   -.859E+00 0.102E+02 -.886E+01   0.645E+00 -.930E+01 0.880E+01   0.216E+00 -.908E+00 0.756E-01   0.253E-02 -.193E-02 -.713E-03
   -.158E+01 -.922E+01 0.111E+02   0.118E+01 0.913E+01 -.110E+02   0.387E+00 0.700E-01 -.155E+00   0.786E-03 0.203E-02 0.346E-03
   -.158E+01 -.922E+01 -.111E+02   0.118E+01 0.913E+01 0.110E+02   0.387E+00 0.700E-01 0.155E+00   0.786E-03 0.203E-02 -.346E-03
   0.486E+00 0.138E+01 0.985E+01   -.928E+00 -.114E+01 -.919E+01   0.433E+00 -.245E+00 -.661E+00   -.178E-02 -.801E-03 0.180E-02
   0.486E+00 0.138E+01 -.985E+01   -.928E+00 -.114E+01 0.919E+01   0.433E+00 -.245E+00 0.661E+00   -.178E-02 -.801E-03 -.180E-02
   0.751E+00 -.811E+00 0.123E+02   -.659E+00 0.107E+01 -.104E+02   -.911E-01 -.261E+00 -.195E+01   -.106E-02 0.164E-02 0.145E-02
   0.751E+00 -.811E+00 -.123E+02   -.659E+00 0.107E+01 0.104E+02   -.911E-01 -.261E+00 0.195E+01   -.106E-02 0.164E-02 -.145E-02
 -----------------------------------------------------------------------------------------------
   -.149E+01 -.149E+01 -.615E-06   -.625E-13 0.184E-13 0.000E+00   0.150E+01 0.150E+01 0.222E-15   -.113E-02 -.113E-02 -.318E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03791      0.03791      3.99473        -0.003240     -0.003240      0.000000
      0.00987      3.91740      0.00000        -0.011886      0.019966      0.000000
      0.00631      4.02075      3.99473         0.005016     -0.019488      0.000000
      3.91740      0.00987      0.00000         0.019966     -0.011886      0.000000
      4.02075      0.00631      3.99473        -0.019488      0.005016      0.000000
      4.00796      4.00796      0.00000        -0.001926     -0.001926      0.000000
      4.07115      4.07115      3.99473        -0.003152     -0.003152      0.000000
      1.57882      1.57882      0.00000         0.153961      0.153961      0.000000
      2.02926      2.02926      3.99473        -0.000443     -0.000443      0.000000
      1.97159      6.11769      0.00000        -0.012611      0.003597      0.000000
      2.07673      5.95591      3.99473        -0.005105     -0.002616      0.000000
      6.11769      1.97159      0.00000         0.003597     -0.012611      0.000000
      5.95591      2.07673      3.99473        -0.002616     -0.005105      0.000000
      6.00396      6.00396      0.00000         0.009946      0.009946      0.000000
      5.93050      5.93050      3.99473        -0.000455     -0.000455      0.000000
      2.06681     -0.02035      2.07766        -0.016010      0.003624     -0.012974
      2.06681     -0.02035      5.91180        -0.016010      0.003624      0.012974
      2.02280      3.98318      2.01016        -0.005154     -0.010897      0.007562
      2.02280      3.98318      5.97930        -0.005154     -0.010897     -0.007562
      5.99619     -0.00796      2.00446        -0.019884     -0.014160      0.000766
      5.99619     -0.00796      5.98500        -0.019884     -0.014160     -0.000766
      6.01095      4.01721      2.09090        -0.002785     -0.000517     -0.010413
      6.01095      4.01721      5.89856        -0.002785     -0.000517      0.010413
     -0.02035      2.06681      2.07766         0.003624     -0.016010     -0.012974
     -0.02035      2.06681      5.91180         0.003624     -0.016010      0.012974
     -0.00796      5.99619      2.00446        -0.014160     -0.019884      0.000766
     -0.00796      5.99619      5.98500        -0.014160     -0.019884     -0.000766
      3.98318      2.02280      2.01016        -0.010897     -0.005154      0.007562
      3.98318      2.02280      5.97930        -0.010897     -0.005154     -0.007562
      4.01721      6.01095      2.09090        -0.000517     -0.002785     -0.010413
      4.01721      6.01095      5.89856        -0.000517     -0.002785      0.010413
 -----------------------------------------------------------------------------------
    total drift:                               -0.000312     -0.000312     -0.000001
 d Force = 0.2773025E-02[ 0.192E-02, 0.363E-02]  d Energy = 0.2795614E-02-0.226E-04
 d Force = 0.6753111E+00[ 0.645E+00, 0.705E+00]  d Ewald  = 0.6753062E+00 0.486E-05


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


    POTLOK:  cpu time    1.19: real time    1.19


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.01517     -0.01517      0.00000
      0.07681     -0.02636      0.00000
     -0.01447      0.06419      0.00000
     -0.02636      0.07681      0.00000
      0.06419     -0.01447      0.00000
      0.02279      0.02279      0.00000
      0.03491      0.03491      0.00000
     -0.67603     -0.67603      0.00000
      0.00854      0.00854      0.00000
      0.02231      0.04630      0.00000
     -0.01174      0.02785      0.00000
      0.04630      0.02231      0.00000
      0.02785     -0.01174      0.00000
      0.02574      0.02574      0.00000
      0.02629      0.02629      0.00000
      0.02477     -0.00586      0.07488
      0.02477     -0.00586     -0.07488
      0.03508      0.03706     -0.00585
      0.03508      0.03706      0.00585
      0.05164      0.02285      0.00118
      0.05164      0.02285     -0.00118
      0.01115      0.01734     -0.00670
      0.01115      0.01734      0.00670
     -0.00586      0.02477      0.07488
     -0.00586      0.02477     -0.07488
      0.02285      0.05164      0.00118
      0.02285      0.05164     -0.00118
      0.03706      0.03508     -0.00585
      0.03706      0.03508      0.00585
      0.01734      0.01115     -0.00670
      0.01734      0.01115      0.00670

 NEB: forces: par spring, perp REAL, dneb     0.005086    0.061857    0.000000
 NEB: distance to prev, next image, angle between     0.811522    0.810505  148.185328
 NEB: projections on to tangent (spring, REAL)    -0.005086   -0.227027

  FORCES: max atom, RMS     0.022144    0.011147
  FORCE total and by dimension    0.062065    0.015658
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.501E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.8947
 eigenvalue spectrum of G is 11.8947


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


    WAVPRE:  cpu time    0.36: real time    0.36
    FEWALD:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.22: real time    0.22
     LOOP+:  cpu time   31.31: real time   31.32
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.21: real time    1.21
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.08: real time    4.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.89: real time    5.90

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5053627E-03  (-0.5318692E-03)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9970323 magnetization 

 Broyden mixing:
  rms(total) = 0.34529E-02    rms(broyden)= 0.34528E-02
  rms(prec ) = 0.88145E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.24940894
  -1/2 Hartree   DENC   =       -27.78652826
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52300437
  PAW double counting   =      1104.24578513     -114.05204109
  entropy T*S    EENTRO =         0.02599917
  eigenvalues    EBANDS =       344.34631910
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.64095302 eV

  energy without entropy =      -99.66695219  energy(sigma->0) =      -99.64961941


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




----------------------------------------- Iteration   14(   2)  ---------------------------------------


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.26: real time    4.26
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.49

 eigenvalue-minimisations  :   146
 total energy-change (2. order) : 0.6280274E-04  (-0.4891173E-04)
 number of electron   92.9999999 magnetization 
 augmentation part    -0.9970323 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.24940894
  -1/2 Hartree   DENC   =       -27.77690859
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52286000
  PAW double counting   =      1104.24480786     -114.05101152
  entropy T*S    EENTRO =         0.02540048
  eigenvalues    EBANDS =       344.33716425
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.64089021 eV

  energy without entropy =      -99.66629070  energy(sigma->0) =      -99.64935704


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6346       2 -72.8110       3 -72.2588       4 -72.8110       5 -72.2588
       6 -72.3978       7 -72.4317       8 -72.8485       9 -72.5621      10 -72.8317
      11 -72.4770      12 -72.8317      13 -72.4770      14 -72.6602      15 -72.5269
      16 -72.6546      17 -72.6546      18 -72.7148      19 -72.7148      20 -72.7833
      21 -72.7833      22 -72.6354      23 -72.6354      24 -72.6546      25 -72.6546
      26 -72.7833      27 -72.7833      28 -72.7148      29 -72.7148      30 -72.6354
      31 -72.6354
 
 
 
 E-fermi :   8.2091     XC(G=0): -10.1728     alpha+bet :-14.9207
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2351      2.00000
      2      -1.1439      2.00000
      3      -1.0188      2.00000
      4      -0.9837      2.00000
      5      -0.8984      2.00000
      6      -0.8416      2.00000
      7      -0.6508      2.00000
      8       1.1003      2.00000
      9       1.1333      2.00000
     10       1.2062      2.00000
     11       1.2218      2.00000
     12       1.2705      2.00000
     13       1.3000      2.00000
     14       1.3354      2.00000
     15       1.3530      2.00000
     16       1.4655      2.00000
     17       1.4978      2.00000
     18       1.5188      2.00000
     19       2.1974      2.00000
     20       3.3119      2.00000
     21       3.5055      2.00000
     22       3.5134      2.00000
     23       3.5397      2.00000
     24       3.6331      2.00000
     25       3.6557      2.00000
     26       3.7660      2.00000
     27       4.3821      2.00000
     28       5.1798      2.00000
     29       5.1842      2.00000
     30       5.1937      2.00000
     31       6.4649      2.00000
     32       6.5500      2.00000
     33       6.7526      2.00000
     34       7.0228      2.00000
     35       7.0596      2.00000
     36       7.0862      2.00000
     37       7.2192      2.00000
     38       7.2271      2.00000
     39       7.2821      2.00000
     40       7.3139      2.00000
     41       7.3309      2.00000
     42       7.4136      2.00000
     43       7.5358      2.00002
     44       7.5618      2.00005
     45       7.6072      2.00018
     46       7.9627      2.07090
     47       8.2098      0.99368
     48       8.3675      0.02388
     49       8.3697      0.01823
     50       8.4337     -0.06727
     51       8.5432     -0.03967
     52       9.0880      0.00000
     53       9.1436      0.00000
     54       9.2570      0.00000
     55       9.2778      0.00000
     56       9.3185      0.00000
     57       9.3231      0.00000
     58       9.3266      0.00000
     59       9.3905      0.00000
     60       9.4162      0.00000
     61       9.4179      0.00000
     62       9.4767      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
  8.445  -0.006  -0.001   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.988   0.000   0.000  -0.027   0.000
 -0.001   0.000   0.000   0.000   1.988   0.000   0.000  -0.027
  0.000   0.000  -0.027   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.027   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.027   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.142  -0.569   0.000   0.000   0.000  -0.007   0.000  -0.007
 -0.569   0.472  -0.018   0.000  -0.018   0.007   0.000   0.007
  0.000  -0.018   0.859   0.000   0.023  -0.163   0.000  -0.003
  0.000   0.000   0.000   0.804   0.000   0.000  -0.163   0.000
  0.000  -0.018   0.023   0.000   0.859  -0.003   0.000  -0.163
 -0.007   0.007  -0.163   0.000  -0.003   0.039   0.000   0.000
  0.000   0.000   0.000  -0.163   0.000   0.000   0.041   0.000
 -0.007   0.007  -0.003   0.000  -0.163   0.000   0.000   0.039


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.640890 eV

  energy  without entropy=      -99.666291  energy(sigma->0) =      -99.649357
 
    CHARGE:  cpu time    0.43: real time    0.43
    FORLOC:  cpu time    0.26: real time    0.26
    FORNL :  cpu time    1.63: real time    1.63
    STRESS:  cpu time    2.07: real time    2.07
    FORCOR:  cpu time    1.35: real time    1.35
    FORHAR:  cpu time    0.54: real time    0.54
    MIXING:  cpu time    0.03: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -6.32931    -6.32931    -6.32931
  Ewald    -750.46876  -750.46876  -750.32070    -6.44034     0.00000     0.00000
  Hartree    12.15796    12.15796     3.46766    -2.12792     0.00000     0.00000
  E(xc)    -266.47673  -266.47673  -266.50551     0.01976     0.00000     0.00000
  Local      -9.71315    -9.71315     3.37287     8.70455     0.00000     0.00000
  n-local   564.28777   564.28777   563.69697    -0.44661     0.00000     0.00000
  augment   -26.71321   -26.71321   -26.37855    -0.00862     0.00000     0.00000
  Kinetic   485.97814   485.97814   486.20515     2.11511     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.72270     2.72270     7.20857     1.81593     0.00000     0.00000
  in kB       8.55379     8.55379    22.64683     5.70503     0.00000     0.00000
  external pressure =       13.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.00
  volume of cell :      509.98
      direct lattice vectors                 reciprocal lattice vectors
     7.989461639  0.000000000  0.000000000     0.125164879  0.000000000  0.000000000
     0.000000000  7.989461639  0.000000000     0.000000000  0.125164879  0.000000000
     0.000000000  0.000000000  7.989461639     0.000000000  0.000000000  0.125164879

  length of vectors
     7.989461639  7.989461639  7.989461639     0.125164879  0.125164879  0.125164879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.237E+01 0.237E+01 -.123E-06   -.190E+01 -.190E+01 0.333E-15   -.473E+00 -.473E+00 0.000E+00   -.567E-03 -.567E-03 -.721E-14
   -.320E+01 -.496E+01 -.703E-07   0.280E+01 0.326E+01 -.833E-15   0.387E+00 0.172E+01 0.000E+00   0.965E-03 -.267E-03 0.177E-13
   -.370E+01 -.220E+01 -.586E-07   0.340E+01 0.184E+01 -.372E-14   0.302E+00 0.333E+00 0.000E+00   -.402E-03 0.135E-02 0.150E-13
   -.496E+01 -.320E+01 -.703E-07   0.326E+01 0.280E+01 0.155E-14   0.172E+01 0.387E+00 0.000E+00   -.267E-03 0.965E-03 -.277E-13
   -.220E+01 -.370E+01 -.586E-07   0.184E+01 0.340E+01 -.111E-14   0.333E+00 0.302E+00 0.000E+00   0.135E-02 -.402E-03 0.107E-12
   0.301E+01 0.301E+01 -.140E-06   -.309E+01 -.309E+01 -.278E-15   0.819E-01 0.819E-01 0.000E+00   -.173E-02 -.173E-02 -.443E-14
   0.640E+01 0.640E+01 0.101E-08   -.461E+01 -.461E+01 -.500E-15   -.179E+01 -.179E+01 0.000E+00   0.593E-03 0.593E-03 0.910E-13
   0.157E+01 0.157E+01 0.119E-06   -.391E+01 -.391E+01 -.472E-14   0.250E+01 0.250E+01 0.000E+00   -.614E-03 -.614E-03 0.145E-12
   0.155E+01 0.155E+01 -.834E-07   -.135E+01 -.135E+01 -.133E-14   -.196E+00 -.196E+00 0.000E+00   -.361E-02 -.361E-02 -.644E-13
   0.920E+01 -.117E+01 0.742E-07   -.907E+01 0.279E+01 -.777E-15   -.136E+00 -.162E+01 0.000E+00   -.166E-02 0.133E-03 0.320E-13
   0.815E+01 -.211E+01 0.480E-07   -.700E+01 0.152E+01 -.222E-15   -.115E+01 0.582E+00 0.000E+00   -.349E-02 0.222E-02 0.974E-14
   -.117E+01 0.920E+01 0.742E-07   0.279E+01 -.907E+01 -.389E-15   -.162E+01 -.136E+00 0.000E+00   0.133E-03 -.166E-02 -.385E-13
   -.211E+01 0.815E+01 0.480E-07   0.152E+01 -.700E+01 -.200E-14   0.582E+00 -.115E+01 0.000E+00   0.222E-02 -.349E-02 0.146E-12
   -.752E+01 -.752E+01 -.115E-06   0.781E+01 0.781E+01 -.450E-14   -.284E+00 -.284E+00 0.000E+00   0.262E-02 0.262E-02 -.118E-12
   -.946E+01 -.946E+01 -.171E-06   0.749E+01 0.749E+01 -.155E-14   0.196E+01 0.196E+01 0.000E+00   0.348E-02 0.348E-02 0.247E-13
   0.101E+02 -.813E+00 0.882E+01   -.926E+01 0.607E+00 -.877E+01   -.891E+00 0.207E+00 -.637E-01   -.189E-02 0.119E-02 0.116E-02
   0.101E+02 -.813E+00 -.882E+01   -.926E+01 0.607E+00 0.877E+01   -.891E+00 0.207E+00 0.637E-01   -.189E-02 0.119E-02 -.116E-02
   0.135E+01 0.432E+00 0.989E+01   -.111E+01 -.886E+00 -.921E+01   -.242E+00 0.444E+00 -.670E+00   -.391E-02 -.366E-03 -.110E-02
   0.135E+01 0.432E+00 -.989E+01   -.111E+01 -.886E+00 0.921E+01   -.242E+00 0.444E+00 0.670E+00   -.391E-02 -.366E-03 0.110E-02
   -.919E+01 -.163E+01 0.111E+02   0.909E+01 0.122E+01 -.109E+02   0.741E-01 0.402E+00 -.149E+00   0.266E-02 -.549E-03 0.199E-02
   -.919E+01 -.163E+01 -.111E+02   0.909E+01 0.122E+01 0.109E+02   0.741E-01 0.402E+00 0.149E+00   0.266E-02 -.549E-03 -.199E-02
   -.800E+00 0.794E+00 0.124E+02   0.105E+01 -.695E+00 -.104E+02   -.257E+00 -.102E+00 -.195E+01   0.421E-02 0.311E-03 0.949E-03
   -.800E+00 0.794E+00 -.124E+02   0.105E+01 -.695E+00 0.104E+02   -.257E+00 -.102E+00 0.195E+01   0.421E-02 0.311E-03 -.949E-03
   -.813E+00 0.101E+02 0.882E+01   0.607E+00 -.926E+01 -.877E+01   0.207E+00 -.891E+00 -.637E-01   0.119E-02 -.189E-02 0.116E-02
   -.813E+00 0.101E+02 -.882E+01   0.607E+00 -.926E+01 0.877E+01   0.207E+00 -.891E+00 0.637E-01   0.119E-02 -.189E-02 -.116E-02
   -.163E+01 -.919E+01 0.111E+02   0.122E+01 0.909E+01 -.109E+02   0.402E+00 0.741E-01 -.149E+00   -.549E-03 0.266E-02 0.199E-02
   -.163E+01 -.919E+01 -.111E+02   0.122E+01 0.909E+01 0.109E+02   0.402E+00 0.741E-01 0.149E+00   -.549E-03 0.266E-02 -.199E-02
   0.432E+00 0.135E+01 0.989E+01   -.886E+00 -.111E+01 -.921E+01   0.444E+00 -.242E+00 -.670E+00   -.366E-03 -.391E-02 -.110E-02
   0.432E+00 0.135E+01 -.989E+01   -.886E+00 -.111E+01 0.921E+01   0.444E+00 -.242E+00 0.670E+00   -.366E-03 -.391E-02 0.110E-02
   0.794E+00 -.800E+00 0.124E+02   -.695E+00 0.105E+01 -.104E+02   -.102E+00 -.257E+00 -.195E+01   0.311E-03 0.421E-02 0.949E-03
   0.794E+00 -.800E+00 -.124E+02   -.695E+00 0.105E+01 0.104E+02   -.102E+00 -.257E+00 0.195E+01   0.311E-03 0.421E-02 -.949E-03
 -----------------------------------------------------------------------------------------------
   -.149E+01 -.149E+01 -.618E-06   0.301E-13 0.202E-13 -.249E-13   0.149E+01 0.149E+01 -.444E-15   0.230E-02 0.230E-02 0.250E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03696      0.03696      3.99473        -0.001429     -0.001429      0.000000
      0.01118      3.91786      0.00000        -0.014415      0.017541      0.000000
      0.00666      4.02023      3.99473         0.002573     -0.018027      0.000000
      3.91786      0.01118      0.00000         0.017541     -0.014415      0.000000
      4.02023      0.00666      3.99473        -0.018027      0.002573      0.000000
      4.00814      4.00814      0.00000        -0.001607     -0.001607      0.000000
      4.07135      4.07135      3.99473        -0.002578     -0.002578      0.000000
      1.57932      1.57932      0.00000         0.152780      0.152780      0.000000
      2.02977      2.02977      3.99473        -0.000966     -0.000966      0.000000
      1.96969      6.12011      0.00000        -0.010131      0.002320      0.000000
      2.07643      5.95625      3.99473        -0.002052     -0.004361      0.000000
      6.12011      1.96969      0.00000         0.002320     -0.010131      0.000000
      5.95625      2.07643      3.99473        -0.004361     -0.002052      0.000000
      6.00543      6.00543      0.00000         0.008076      0.008076      0.000000
      5.93077      5.93077      3.99473        -0.003443     -0.003443      0.000000
      2.06570     -0.01982      2.07725        -0.012542      0.002494     -0.014177
      2.06570     -0.01982      5.91221        -0.012542      0.002494      0.014177
      2.02273      3.98284      2.01061        -0.006901     -0.010117      0.007236
      2.02273      3.98284      5.97886        -0.006901     -0.010117     -0.007236
      5.99572     -0.00879      2.00452        -0.020235     -0.011113     -0.000322
      5.99572     -0.00879      5.98494        -0.020235     -0.011113      0.000322
      6.01097      4.01735      2.09063        -0.001689     -0.002038     -0.007489
      6.01097      4.01735      5.89883        -0.001689     -0.002038      0.007489
     -0.01982      2.06570      2.07725         0.002494     -0.012542     -0.014177
     -0.01982      2.06570      5.91221         0.002494     -0.012542      0.014177
     -0.00879      5.99572      2.00452        -0.011113     -0.020235     -0.000322
     -0.00879      5.99572      5.98494        -0.011113     -0.020235      0.000322
      3.98284      2.02273      2.01061        -0.010117     -0.006901      0.007236
      3.98284      2.02273      5.97886        -0.010117     -0.006901     -0.007236
      4.01735      6.01097      2.09063        -0.002038     -0.001689     -0.007489
      4.01735      6.01097      5.89883        -0.002038     -0.001689      0.007489
 -----------------------------------------------------------------------------------
    total drift:                               -0.000671     -0.000671     -0.000001
 d Force = 0.4526572E-03[ 0.416E-03, 0.489E-03]  d Energy = 0.4553279E-03-0.267E-05
 d Force = 0.1160127E+00[ 0.115E+00, 0.117E+00]  d Ewald  = 0.1160127E+00 0.417E-07


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


    POTLOK:  cpu time    1.17: real time    1.17


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


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

 NEB: Tangent
 ----------------------------------------------
     -0.01449     -0.01449      0.00000
      0.07649     -0.02809      0.00000
     -0.01464      0.06432      0.00000
     -0.02809      0.07649      0.00000
      0.06432     -0.01464      0.00000
      0.02184      0.02184      0.00000
      0.03419      0.03419      0.00000
     -0.67579     -0.67579      0.00000
      0.00840      0.00840      0.00000
      0.02323      0.04446      0.00000
     -0.01160      0.02782      0.00000
      0.04446      0.02323      0.00000
      0.02782     -0.01160      0.00000
      0.02461      0.02461      0.00000
      0.02637      0.02637      0.00000
      0.02563     -0.00601      0.07577
      0.02563     -0.00601     -0.07577
      0.03516      0.03798     -0.00578
      0.03516      0.03798      0.00578
      0.05160      0.02382      0.00171
      0.05160      0.02382     -0.00171
      0.01127      0.01700     -0.00635
      0.01127      0.01700      0.00635
     -0.00601      0.02563      0.07577
     -0.00601      0.02563     -0.07577
      0.02382      0.05160      0.00171
      0.02382      0.05160     -0.00171
      0.03798      0.03516     -0.00578
      0.03798      0.03516      0.00578
      0.01700      0.01127     -0.00635
      0.01700      0.01127      0.00635

 NEB: forces: par spring, perp REAL, dneb     0.002933    0.048369    0.000000
 NEB: distance to prev, next image, angle between     0.812125    0.811539  147.884826
 NEB: projections on to tangent (spring, REAL)    -0.002933   -0.226121

  FORCES: max atom, RMS     0.019191    0.008703
  FORCE total and by dimension    0.048457    0.013570
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.311E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.2467
 eigenvalue spectrum of G is  5.2467


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   18.99: real time   19.00
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  90106. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :     2213. kBytes
   fftplans  :    18956. kBytes
   grid      :    34840. kBytes
   one-center:       49. kBytes
   wavefun   :     4048. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      474.275
                            User time (sec):      472.843
                          System time (sec):        1.432
                         Elapsed time (sec):      474.885
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:       445441
                          Major page faults:           25
                 Voluntary context switches:         3187
