 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_02: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  0.004  0.004  0.500-  16 2.81  17 2.81  24 2.81  25 2.81  20 2.82  21 2.82  26 2.82  27 2.82
                            15 2.82  13 2.83  11 2.83   9 2.83
   2  0.000  0.508  0.000-  14 2.78  26 2.81  27 2.81  22 2.81  23 2.81  12 2.82  10 2.83  24 2.87
                            25 2.87  18 2.87  19 2.87   8 3.19
   3  0.004  0.504  0.500-  24 2.77  25 2.77  26 2.78  27 2.78  18 2.81  19 2.81  22 2.82  23 2.82
                            15 2.82  13 2.82  11 2.82   9 2.83
   4  0.508  0.000  0.000-  14 2.78  20 2.81  21 2.81  30 2.81  31 2.81  10 2.82  12 2.83  16 2.87
                            17 2.87  28 2.87  29 2.87   8 3.19
   5  0.504  0.004  0.500-  16 2.77  17 2.77  20 2.78  21 2.78  28 2.81  29 2.81  15 2.82  30 2.82
                            31 2.82  11 2.82  13 2.82   9 2.83
   6  0.508  0.508  0.000-  14 2.74  12 2.78  10 2.78  22 2.81  23 2.81  30 2.81  31 2.81  28 2.87
                            29 2.87  18 2.87  19 2.87
   7  0.504  0.504  0.500-  18 2.80  19 2.80  28 2.80  29 2.80  23 2.82  15 2.82  22 2.82  30 2.82
                            31 2.82  13 2.82  11 2.82   9 2.82
   8  0.129  0.129  0.000-  16 2.52  17 2.52  24 2.52  25 2.52   2 3.19   4 3.19  10 3.19  12 3.19

   9  0.254  0.254  0.500-  16 2.81  17 2.81  24 2.81  25 2.81  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  0.258  0.750  0.000-   6 2.78  18 2.81  19 2.81  30 2.81  31 2.81   4 2.82   2 2.83  16 2.87
                            17 2.87  26 2.87  27 2.87   8 3.19
  11  0.254  0.754  0.500-  16 2.77  17 2.77  18 2.78  19 2.78  26 2.81  27 2.81   7 2.82  30 2.82
                            31 2.82   5 2.82   3 2.82   1 2.83
  12  0.750  0.258  0.000-   6 2.78  28 2.81  29 2.81  22 2.81  23 2.81   2 2.82   4 2.83  24 2.87
                            25 2.87  20 2.87  21 2.87   8 3.19
  13  0.754  0.254  0.500-  24 2.77  25 2.77  28 2.78  29 2.78  20 2.81  21 2.81  22 2.82  23 2.82
                             7 2.82   3 2.82   5 2.82   1 2.83
  14  0.750  0.750  0.000-   6 2.74   4 2.78   2 2.78  22 2.81  23 2.81  30 2.81  31 2.81  26 2.87
                            27 2.87  20 2.87  21 2.87
  15  0.754  0.754  0.500-  20 2.80  21 2.80  26 2.80  27 2.80  23 2.82   7 2.82  22 2.82  30 2.82
                            31 2.82   5 2.82   3 2.82   1 2.82
  16  0.258  0.000  0.257-   8 2.52   5 2.77  11 2.77  30 2.79   1 2.81   9 2.81  28 2.85  26 2.85
                             4 2.87  10 2.87  24 2.91
  17  0.258  0.000  0.743-   8 2.52   5 2.77  11 2.77  31 2.79   1 2.81   9 2.81  29 2.85  27 2.85
                             4 2.87  10 2.87  25 2.91
  18  0.254  0.508  0.254-  11 2.78  26 2.79   7 2.80  30 2.80   3 2.81  10 2.81   9 2.82  24 2.85
                            28 2.86   6 2.87   2 2.87
  19  0.254  0.508  0.746-  11 2.78  27 2.79   7 2.80  31 2.80   3 2.81  10 2.81   9 2.82  25 2.85
                            29 2.86   6 2.87   2 2.87
  20  0.750  0.004  0.254-   5 2.78  28 2.79  30 2.80  15 2.80  13 2.81   4 2.81   1 2.82  24 2.85
                            26 2.86  14 2.87  12 2.87
  21  0.750  0.004  0.746-   5 2.78  29 2.79  31 2.80  15 2.80  13 2.81   4 2.81   1 2.82  25 2.85
                            27 2.86  14 2.87  12 2.87
  22  0.754  0.504  0.251-  24 2.79  28 2.80  26 2.80   6 2.81  14 2.81  12 2.81   2 2.81  15 2.82
                             7 2.82  30 2.82  13 2.82   3 2.82
  23  0.754  0.504  0.749-  25 2.79  29 2.80  27 2.80   6 2.81  14 2.81  12 2.81   2 2.81  15 2.82
                             7 2.82  31 2.82  13 2.82   3 2.82
  24  0.000  0.258  0.257-   8 2.52   3 2.77  13 2.77  22 2.79   1 2.81   9 2.81  18 2.85  20 2.85
                             2 2.87  12 2.87  16 2.91
  25  0.000  0.258  0.743-   8 2.52   3 2.77  13 2.77  23 2.79   1 2.81   9 2.81  19 2.85  21 2.85
                             2 2.87  12 2.87  17 2.91
  26  0.004  0.750  0.254-   3 2.78  18 2.79  22 2.80  15 2.80  11 2.81   2 2.81   1 2.82  16 2.85
                            20 2.86  14 2.87  10 2.87
  27  0.004  0.750  0.746-   3 2.78  19 2.79  23 2.80  15 2.80  11 2.81   2 2.81   1 2.82  17 2.85
                            21 2.86  14 2.87  10 2.87
  28  0.508  0.254  0.254-  13 2.78  20 2.79   7 2.80  22 2.80   5 2.81  12 2.81   9 2.82  16 2.85
                            18 2.86   6 2.87   4 2.87
  29  0.508  0.254  0.746-  13 2.78  21 2.79   7 2.80  23 2.80   5 2.81  12 2.81   9 2.82  17 2.85
                            19 2.86   6 2.87   4 2.87
  30  0.504  0.754  0.251-  16 2.79  18 2.80  20 2.80   6 2.81  14 2.81  10 2.81   4 2.81  15 2.82
                             7 2.82  22 2.82  11 2.82   5 2.82
  31  0.504  0.754  0.749-  17 2.79  19 2.80  21 2.80   6 2.81  14 2.81  10 2.81   4 2.81  15 2.82
                             7 2.82  23 2.82  11 2.82   5 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  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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

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

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


The dynamic configuration has the point symmetry C_2v.
 The point group associated with its full space group is D_2h.
 
 
 KPOINTS: 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_02: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) 
   0.00360809  0.00360809  0.50000000
   0.00043315  0.50763136  0.00000000
   0.00360809  0.50445643  0.50000000
   0.50763136  0.00043315  0.00000000
   0.50445643  0.00360809  0.50000000
   0.50763136  0.50763136  0.00000000
   0.50445643  0.50445643  0.50000000
   0.12903229  0.12903229  0.00000000
   0.25445651  0.25445651  0.50000000
   0.25763140  0.75043312  0.00000000
   0.25445651  0.75360800  0.50000000
   0.75043312  0.25763140  0.00000000
   0.75360800  0.25445651  0.50000000
   0.75043312  0.75043312  0.00000000
   0.75360800  0.75360800  0.50000000
   0.25763140  0.00043315  0.25719824
   0.25763140  0.00043315  0.74280176
   0.25445651  0.50763136  0.25402336
   0.25445651  0.50763136  0.74597664
   0.75043312  0.00360809  0.25402331
   0.75043312  0.00360809  0.74597669
   0.75360800  0.50445643  0.25084843
   0.75360800  0.50445643  0.74915157
   0.00043315  0.25763140  0.25719824
   0.00043315  0.25763140  0.74280176
   0.00360809  0.75043312  0.25402331
   0.00360809  0.75043312  0.74597669
   0.50763136  0.25445651  0.25402336
   0.50763136  0.25445651  0.74597664
   0.50445643  0.75360800  0.25084843
   0.50445643  0.75360800  0.74915157
 
 position of ions in cartesian coordinates  (Angst):
   0.02882668  0.02882668  3.99473082
   0.00346065  4.05570131  0.00000000
   0.02882668  4.03033528  3.99473082
   4.05570131  0.00346065  0.00000000
   4.03033528  0.02882668  3.99473082
   4.05570131  4.05570131  0.00000000
   4.03033528  4.03033528  3.99473082
   1.03089853  1.03089853  0.00000000
   2.03297055  2.03297055  3.99473082
   2.05833616  5.99555662  0.00000000
   2.03297055  6.02092223  3.99473082
   5.99555662  2.05833616  0.00000000
   6.02092223  2.03297055  3.99473082
   5.99555662  5.99555662  0.00000000
   6.02092223  6.02092223  3.99473082
   2.05833616  0.00346065  2.05487551
   2.05833616  0.00346065  5.93458613
   2.03297055  4.05570131  2.02950990
   2.03297055  4.05570131  5.95995174
   5.99555662  0.02882668  2.02950948
   5.99555662  0.02882668  5.95995216
   6.02092223  4.03033528  2.00414387
   6.02092223  4.03033528  5.98531777
   0.00346065  2.05833616  2.05487551
   0.00346065  2.05833616  5.93458613
   0.02882668  5.99555662  2.02950948
   0.02882668  5.99555662  5.95995216
   4.05570131  2.03297055  2.02950990
   4.05570131  2.03297055  5.95995174
   4.03033528  6.02092223  2.00414387
   4.03033528  6.02092223  5.98531777
 


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


 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    1.19: real time    1.20
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.87: real time    3.87
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.13: real time    5.14

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.1062080E+03  (-0.2626730E+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  =     -2252.09975492
  -1/2 Hartree   DENC   =       -19.84958547
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.74276054
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =        -0.04823320
  eigenvalues    EBANDS =       546.98299188
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       106.20801201 eV

  energy without entropy =      106.25624521  energy(sigma->0) =      106.22408974


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




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


     EDDAV:  cpu time    4.25: real time    4.25
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.25: real time    4.25

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.1917678E+03  (-0.1773983E+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  =     -2252.09975492
  -1/2 Hartree   DENC   =       -19.84958547
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.74276054
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =         0.01246245
  eigenvalues    EBANDS =       355.15446663
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -85.55981759 eV

  energy without entropy =      -85.57228004  energy(sigma->0) =      -85.56397174


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




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


     EDDAV:  cpu time    4.59: real time    4.59
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.59: real time    4.59

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1487158E+02  (-0.1418700E+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  =     -2252.09975492
  -1/2 Hartree   DENC   =       -19.84958547
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.74276054
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =        -0.01746207
  eigenvalues    EBANDS =       340.31281030
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =      -100.43139844 eV

  energy without entropy =     -100.41393637  energy(sigma->0) =     -100.42557775


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




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


     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.77: real time    4.77

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.5163812E+00  (-0.5100935E+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  =     -2252.09975492
  -1/2 Hartree   DENC   =       -19.84958547
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.74276054
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =        -0.02156083
  eigenvalues    EBANDS =       339.80052786
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =      -100.94777964 eV

  energy without entropy =     -100.92621881  energy(sigma->0) =     -100.94059270


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




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


     EDDAV:  cpu time    4.61: real time    4.61
       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    5.15: real time    5.15

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6339047E-02  (-0.6318596E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9537163 magnetization 

 Broyden mixing:
  rms(total) = 0.68537E+00    rms(broyden)= 0.68537E+00
  rms(prec ) = 0.13250E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.09975492
  -1/2 Hartree   DENC   =       -19.84958547
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -812.74276054
  PAW double counting   =      1102.18190231     -111.56847430
  entropy T*S    EENTRO =        -0.02154412
  eigenvalues    EBANDS =       339.79417210
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =      -100.95411869 eV

  energy without entropy =     -100.93257457  energy(sigma->0) =     -100.94693732


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.81: real time    4.81
       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    6.58: real time    6.58

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1397310E+01  (-0.6444005E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9648162 magnetization 

 Broyden mixing:
  rms(total) = 0.41239E+00    rms(broyden)= 0.41239E+00
  rms(prec ) = 0.68145E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8416
  1.8416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.09975492
  -1/2 Hartree   DENC   =       -23.22491010
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -811.35506641
  PAW double counting   =      1103.16684062     -112.68234077
  entropy T*S    EENTRO =         0.01442060
  eigenvalues    EBANDS =       343.27207646
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.55680828 eV

  energy without entropy =      -99.57122888  energy(sigma->0) =      -99.56161515


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




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


    POTLOK:  cpu time    1.12: real time    1.12
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.42: real time    4.42
       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    6.17: real time    6.17

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.2961096E+00  (-0.9659342E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9745087 magnetization 

 Broyden mixing:
  rms(total) = 0.26136E+00    rms(broyden)= 0.26136E+00
  rms(prec ) = 0.40270E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6035
  2.4760  0.7310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.09975492
  -1/2 Hartree   DENC   =       -23.60088973
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -810.44805787
  PAW double counting   =      1103.56429957     -113.16440635
  entropy T*S    EENTRO =        -0.00556423
  eigenvalues    EBANDS =       343.14174864
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.26069864 eV

  energy without entropy =      -99.25513441  energy(sigma->0) =      -99.25884390


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.79: real time    4.80
       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    6.57: real time    6.57

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1607214E+00  (-0.3342096E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9891686 magnetization 

 Broyden mixing:
  rms(total) = 0.68290E-01    rms(broyden)= 0.68290E-01
  rms(prec ) = 0.11612E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4094
  2.5459  0.9696  0.7127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.09975492
  -1/2 Hartree   DENC   =       -25.50701189
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -809.03472465
  PAW double counting   =      1104.10166686     -113.83871801
  entropy T*S    EENTRO =        -0.00421330
  eigenvalues    EBANDS =       343.93085244
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.09997724 eV

  energy without entropy =      -99.09576394  energy(sigma->0) =      -99.09857280


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.62: real time    4.63
       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    6.40: real time    6.41

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1260525E-01  (-0.3958884E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9941336 magnetization 

 Broyden mixing:
  rms(total) = 0.21539E-01    rms(broyden)= 0.21539E-01
  rms(prec ) = 0.40406E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3955
  2.5753  1.4795  0.6940  0.8331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.09975492
  -1/2 Hartree   DENC   =       -25.96410667
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.62541864
  PAW double counting   =      1104.37209956     -114.15931441
  entropy T*S    EENTRO =        -0.00350788
  eigenvalues    EBANDS =       344.04070475
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.08737198 eV

  energy without entropy =      -99.08386410  energy(sigma->0) =      -99.08620269


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




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


    POTLOK:  cpu time    1.14: real time    1.14
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.78: real time    4.78
       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    6.54: real time    6.54

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1711374E-02  (-0.5453610E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9959865 magnetization 

 Broyden mixing:
  rms(total) = 0.86852E-02    rms(broyden)= 0.86852E-02
  rms(prec ) = 0.16080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3622
  2.6126  1.7716  0.9142  0.8426  0.6701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.09975492
  -1/2 Hartree   DENC   =       -25.99424112
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52144827
  PAW double counting   =      1104.57350108     -114.38352672
  entropy T*S    EENTRO =        -0.00260301
  eigenvalues    EBANDS =       343.99048610
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.08566061 eV

  energy without entropy =      -99.08305760  energy(sigma->0) =      -99.08479294


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    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    0.53: real time    0.53
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.42: real time    6.43

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2300378E-03  (-0.1208180E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9968474 magnetization 

 Broyden mixing:
  rms(total) = 0.35241E-02    rms(broyden)= 0.35241E-02
  rms(prec ) = 0.56414E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3519
  2.6331  1.9916  1.2422  0.7995  0.7995  0.6452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.09975492
  -1/2 Hartree   DENC   =       -25.98737395
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.48471183
  PAW double counting   =      1104.69967494     -114.52239529
  entropy T*S    EENTRO =        -0.00242965
  eigenvalues    EBANDS =       343.95963390
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.08543057 eV

  energy without entropy =      -99.08300092  energy(sigma->0) =      -99.08462069


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.02: real time    3.02
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.24: real time    4.24

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.4372816E-05  (-0.1366231E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9968474 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.09975492
  -1/2 Hartree   DENC   =       -25.99359928
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.46918516
  PAW double counting   =      1104.77165846     -114.60196791
  entropy T*S    EENTRO =        -0.00266887
  eigenvalues    EBANDS =       343.95816524
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.08542620 eV

  energy without entropy =      -99.08275733  energy(sigma->0) =      -99.08453658


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.7036       2 -72.8588       3 -72.3432       4 -72.8588       5 -72.3432
       6 -72.3887       7 -72.6617       8 -72.6527       9 -72.7037      10 -72.8588
      11 -72.3432      12 -72.8588      13 -72.3432      14 -72.3887      15 -72.6616
      16 -72.6107      17 -72.6107      18 -72.7528      19 -72.7528      20 -72.7528
      21 -72.7528      22 -72.6327      23 -72.6327      24 -72.6107      25 -72.6107
      26 -72.7528      27 -72.7528      28 -72.7528      29 -72.7528      30 -72.6327
      31 -72.6327
 
 
 
 E-fermi :   8.1800     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      -3.2341      2.00000
      2      -1.1178      2.00000
      3      -1.0390      2.00000
      4      -1.0249      2.00000
      5      -0.9963      2.00000
      6      -0.7215      2.00000
      7      -0.7061      2.00000
      8       1.1118      2.00000
      9       1.1428      2.00000
     10       1.1655      2.00000
     11       1.1874      2.00000
     12       1.2156      2.00000
     13       1.2614      2.00000
     14       1.2985      2.00000
     15       1.3258      2.00000
     16       1.4535      2.00000
     17       1.4953      2.00000
     18       1.6310      2.00000
     19       2.2253      2.00000
     20       3.2667      2.00000
     21       3.3592      2.00000
     22       3.4580      2.00000
     23       3.5419      2.00000
     24       3.6484      2.00000
     25       3.6547      2.00000
     26       4.0511      2.00000
     27       4.2020      2.00000
     28       5.1796      2.00000
     29       5.2064      2.00000
     30       5.2507      2.00000
     31       6.4279      2.00000
     32       6.5953      2.00000
     33       6.7024      2.00000
     34       6.9817      2.00000
     35       7.0435      2.00000
     36       7.0511      2.00000
     37       7.1322      2.00000
     38       7.1494      2.00000
     39       7.2403      2.00000
     40       7.2900      2.00000
     41       7.3490      2.00000
     42       7.4679      2.00001
     43       7.6255      2.00063
     44       7.6406      2.00092
     45       7.7042      2.00391
     46       7.9879      2.04096
     47       8.1995      0.83535
     48       8.3210      0.07681
     49       8.3257      0.06111
     50       8.3296      0.04899
     51       8.4431     -0.06868
     52       9.0422      0.00000
     53       9.1192      0.00000
     54       9.2199      0.00000
     55       9.2370      0.00000
     56       9.2790      0.00000
     57       9.2946      0.00000
     58       9.3796      0.00000
     59       9.4031      0.00000
     60       9.4981      0.00000
     61       9.5027      0.00000
     62       9.6530      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
  8.447  -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   1.988   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
  0.000   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
  1.146  -0.582  -0.007   0.000  -0.007   0.002   0.000   0.002
 -0.582   0.502  -0.006   0.000  -0.006   0.000   0.000   0.000
 -0.007  -0.006   0.852   0.000  -0.011  -0.167   0.000   0.001
  0.000   0.000   0.000   0.804   0.000   0.000  -0.162   0.000
 -0.007  -0.006  -0.011   0.000   0.852   0.001   0.000  -0.167
  0.002   0.000  -0.167   0.000   0.001   0.041   0.000   0.000
  0.000   0.000   0.000  -0.162   0.000   0.000   0.040   0.000
  0.002   0.000   0.001   0.000  -0.167   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.085426 eV

  energy  without entropy=      -99.082757  energy(sigma->0) =      -99.084537
 
    CHARGE:  cpu time    0.50: real time    0.51
    FORLOC:  cpu time    0.26: real time    0.26
    FORNL :  cpu time    1.65: real time    1.65
    STRESS:  cpu time    2.03: real time    2.03
    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    -755.15048  -755.15048  -741.80792   -13.43416     0.00000     0.00000
  Hartree    10.60406    10.60406     4.80155    -1.93246     0.00000     0.00000
  E(xc)    -266.49666  -266.49666  -267.04897     0.10522     0.00000     0.00000
  Local      -2.13771    -2.13771   -10.42558    15.69252     0.00000     0.00000
  n-local   563.00625   563.00590   569.67625    -1.75667    -0.00003     0.00002
  augment   -26.55218   -26.55218   -26.69315     0.09230     0.00000     0.00000
  Kinetic   488.86564   488.86624   482.70961     1.78897     0.00011    -0.00013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.80974     5.80974     4.88247     0.55573     0.00000     0.00000
  in kB      18.25218    18.25218    15.33902     1.74592     0.00000     0.00000
  external pressure =       17.28 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
 -----------------------------------------------------------------------------------------------
   -.651E+00 -.651E+00 -.959E-07   0.377E+00 0.377E+00 0.316E-14   0.202E+00 0.202E+00 0.000E+00   0.811E-03 0.811E-03 0.482E-13
   -.882E+01 0.368E+01 0.453E-07   0.794E+01 -.320E+01 0.261E-14   0.845E+00 -.937E+00 0.000E+00   0.107E-02 -.107E-02 -.497E-13
   -.131E+01 0.505E+00 -.120E-06   0.143E+01 -.676E+00 0.466E-14   -.528E+00 0.156E+00 0.000E+00   -.103E-02 -.137E-02 0.491E-13
   0.368E+01 -.882E+01 0.453E-07   -.320E+01 0.794E+01 -.500E-15   -.937E+00 0.845E+00 0.000E+00   -.107E-02 0.107E-02 -.483E-13
   0.505E+00 -.131E+01 -.120E-06   -.676E+00 0.143E+01 -.444E-15   0.156E+00 -.528E+00 0.000E+00   -.137E-02 -.103E-02 0.470E-13
   0.917E+01 0.917E+01 -.392E-07   -.919E+01 -.919E+01 0.611E-15   -.275E+00 -.275E+00 0.000E+00   -.103E-02 -.103E-02 -.565E-13
   0.195E+01 0.195E+01 -.147E-06   -.151E+01 -.151E+01 0.239E-14   -.194E+00 -.194E+00 0.000E+00   0.787E-03 0.787E-03 0.550E-13
   -.716E-06 -.716E-06 0.381E-07   -.132E-04 -.132E-04 -.105E-14   0.000E+00 0.339E-20 0.000E+00   0.328E-05 0.328E-05 -.489E-13
   0.651E+00 0.651E+00 -.131E-06   -.378E+00 -.378E+00 -.228E-14   -.202E+00 -.202E+00 0.000E+00   -.805E-03 -.805E-03 0.499E-13
   0.882E+01 -.368E+01 -.376E-07   -.794E+01 0.320E+01 0.999E-15   -.845E+00 0.937E+00 0.000E+00   -.107E-02 0.107E-02 -.421E-13
   0.131E+01 -.505E+00 -.995E-07   -.143E+01 0.676E+00 0.222E-15   0.528E+00 -.156E+00 0.000E+00   0.103E-02 0.137E-02 0.412E-13
   -.368E+01 0.882E+01 -.376E-07   0.320E+01 -.794E+01 -.167E-14   0.937E+00 -.845E+00 0.000E+00   0.107E-02 -.107E-02 -.679E-13
   -.505E+00 0.131E+01 -.995E-07   0.676E+00 -.143E+01 -.161E-14   -.156E+00 0.528E+00 0.000E+00   0.137E-02 0.103E-02 0.664E-13
   -.917E+01 -.917E+01 -.922E-08   0.919E+01 0.919E+01 0.250E-14   0.275E+00 0.275E+00 0.000E+00   0.102E-02 0.102E-02 -.437E-13
   -.195E+01 -.195E+01 -.722E-07   0.151E+01 0.151E+01 0.611E-15   0.194E+00 0.194E+00 0.000E+00   -.793E-03 -.793E-03 0.424E-13
   0.389E+01 -.389E+01 0.744E+01   -.361E+01 0.361E+01 -.797E+01   0.248E+00 -.248E+00 0.900E+00   -.514E-03 0.519E-03 -.296E-02
   0.389E+01 -.389E+01 -.744E+01   -.361E+01 0.361E+01 0.797E+01   0.248E+00 -.248E+00 -.900E+00   -.514E-03 0.519E-03 0.296E-02
   0.546E+00 0.811E+01 0.111E+02   -.329E+00 -.750E+01 -.105E+02   -.186E+00 -.660E+00 -.675E+00   -.110E-03 -.116E-02 -.299E-02
   0.546E+00 0.811E+01 -.111E+02   -.329E+00 -.750E+01 0.105E+02   -.186E+00 -.660E+00 0.675E+00   -.110E-03 -.116E-02 0.299E-02
   -.811E+01 -.546E+00 0.111E+02   0.750E+01 0.329E+00 -.105E+02   0.660E+00 0.186E+00 -.675E+00   0.115E-02 0.116E-03 -.300E-02
   -.811E+01 -.546E+00 -.111E+02   0.750E+01 0.329E+00 0.105E+02   0.660E+00 0.186E+00 0.675E+00   0.115E-02 0.116E-03 0.300E-02
   -.478E+00 0.478E+00 0.376E+01   0.725E+00 -.725E+00 -.336E+01   0.179E-01 -.179E-01 -.188E-01   0.357E-03 -.363E-03 -.101E-02
   -.478E+00 0.478E+00 -.376E+01   0.725E+00 -.725E+00 0.336E+01   0.179E-01 -.179E-01 0.188E-01   0.357E-03 -.363E-03 0.101E-02
   -.389E+01 0.389E+01 0.744E+01   0.361E+01 -.361E+01 -.797E+01   -.248E+00 0.248E+00 0.900E+00   0.519E-03 -.514E-03 -.296E-02
   -.389E+01 0.389E+01 -.744E+01   0.361E+01 -.361E+01 0.797E+01   -.248E+00 0.248E+00 -.900E+00   0.519E-03 -.514E-03 0.296E-02
   -.546E+00 -.811E+01 0.111E+02   0.329E+00 0.750E+01 -.105E+02   0.186E+00 0.660E+00 -.675E+00   0.116E-03 0.115E-02 -.300E-02
   -.546E+00 -.811E+01 -.111E+02   0.329E+00 0.750E+01 0.105E+02   0.186E+00 0.660E+00 0.675E+00   0.116E-03 0.115E-02 0.300E-02
   0.811E+01 0.546E+00 0.111E+02   -.750E+01 -.329E+00 -.105E+02   -.660E+00 -.186E+00 -.675E+00   -.116E-02 -.110E-03 -.299E-02
   0.811E+01 0.546E+00 -.111E+02   -.750E+01 -.329E+00 0.105E+02   -.660E+00 -.186E+00 0.675E+00   -.116E-02 -.110E-03 0.299E-02
   0.478E+00 -.478E+00 0.376E+01   -.725E+00 0.725E+00 -.336E+01   -.179E-01 0.179E-01 -.188E-01   -.363E-03 0.357E-03 -.101E-02
   0.478E+00 -.478E+00 -.376E+01   -.725E+00 0.725E+00 0.336E+01   -.179E-01 0.179E-01 0.188E-01   -.363E-03 0.357E-03 0.101E-02
 -----------------------------------------------------------------------------------------------
   -.162E-03 -.162E-03 -.182E-05   -.338E-13 -.148E-13 0.107E-13   0.500E-15 -.694E-17 0.111E-15   -.266E-05 -.266E-05 0.702E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02883      0.02883      3.99473        -0.069924     -0.069924      0.000000
      0.00346      4.05570      0.00000        -0.031587     -0.462672      0.000000
      0.02883      4.03034      3.99473        -0.402985     -0.016184      0.000000
      4.05570      0.00346      0.00000        -0.462672     -0.031587      0.000000
      4.03034      0.02883      3.99473        -0.016184     -0.402985      0.000000
      4.05570      4.05570      0.00000        -0.290360     -0.290360      0.000000
      4.03034      4.03034      3.99473         0.248671      0.248671      0.000000
      1.03090      1.03090      0.00000         0.000000      0.000000      0.000000
      2.03297      2.03297      3.99473         0.069924      0.069924      0.000000
      2.05834      5.99556      0.00000         0.031587      0.462672      0.000000
      2.03297      6.02092      3.99473         0.402985      0.016184      0.000000
      5.99556      2.05834      0.00000         0.462672      0.031587      0.000000
      6.02092      2.03297      3.99473         0.016184      0.402985      0.000000
      5.99556      5.99556      0.00000         0.290360      0.290360      0.000000
      6.02092      6.02092      3.99473        -0.248671     -0.248671      0.000000
      2.05834      0.00346      2.05488         0.532026     -0.532026      0.367551
      2.05834      0.00346      5.93459         0.532026     -0.532026     -0.367551
      2.03297      4.05570      2.02951         0.031122     -0.057796     -0.117810
      2.03297      4.05570      5.95995         0.031122     -0.057796      0.117810
      5.99556      0.02883      2.02951         0.057796     -0.031122     -0.117810
      5.99556      0.02883      5.95995         0.057796     -0.031122      0.117810
      6.02092      4.03034      2.00414         0.264780     -0.264780      0.376484
      6.02092      4.03034      5.98532         0.264780     -0.264780     -0.376484
      0.00346      2.05834      2.05488        -0.532026      0.532026      0.367551
      0.00346      2.05834      5.93459        -0.532026      0.532026     -0.367551
      0.02883      5.99556      2.02951        -0.031122      0.057796     -0.117810
      0.02883      5.99556      5.95995        -0.031122      0.057796      0.117810
      4.05570      2.03297      2.02951        -0.057796      0.031122     -0.117810
      4.05570      2.03297      5.95995        -0.057796      0.031122      0.117810
      4.03034      6.02092      2.00414        -0.264780      0.264780      0.376484
      4.03034      6.02092      5.98532        -0.264780      0.264780     -0.376484
 -----------------------------------------------------------------------------------
    total drift:                               -0.000164     -0.000164     -0.000002


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


    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    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.293056    0.293065

 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    2.488605    0.000000
 NEB: distance to prev, next image, angle between     0.740845    0.740845  179.999997
 NEB: projections on to tangent (spring, REAL)     0.000000   -0.000001

  FORCES: max atom, RMS     0.837375    0.446967
  FORCE total and by dimension    2.488605    0.532026
 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    0.22: real time    0.22
     LOOP+:  cpu time   75.09: real time   75.14
   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    4.18: real time    4.18
       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    5.96: real time    5.96

 eigenvalue-minimisations  :   140
 total energy-change (2. order) :-0.2403225E+00  (-0.2598879E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9970862 magnetization 

 Broyden mixing:
  rms(total) = 0.43537E-01    rms(broyden)= 0.43535E-01
  rms(prec ) = 0.11394E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.39494260
  -1/2 Hartree   DENC   =       -26.89951693
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.46030654
  PAW double counting   =      1104.80070769     -114.63419462
  entropy T*S    EENTRO =        -0.01699704
  eigenvalues    EBANDS =       343.92757077
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.32575304 eV

  energy without entropy =      -99.30875600  energy(sigma->0) =      -99.32008736


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.98: real time    3.98
       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    5.73: real time    5.74

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.1026166E-01  (-0.1385646E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9978983 magnetization 

 Broyden mixing:
  rms(total) = 0.17717E-01    rms(broyden)= 0.17716E-01
  rms(prec ) = 0.37064E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3896
  1.3896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.39494260
  -1/2 Hartree   DENC   =       -27.04717751
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.46152079
  PAW double counting   =      1104.75974411     -114.59074362
  entropy T*S    EENTRO =        -0.00567256
  eigenvalues    EBANDS =       344.07289534
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.31549138 eV

  energy without entropy =      -99.30981883  energy(sigma->0) =      -99.31360053


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.63: real time    4.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.51: real time    0.52
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.41: real time    6.42

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1593085E-02  (-0.1128301E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9978739 magnetization 

 Broyden mixing:
  rms(total) = 0.68897E-02    rms(broyden)= 0.68897E-02
  rms(prec ) = 0.12007E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2732
  1.5979  0.9484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.39494260
  -1/2 Hartree   DENC   =       -27.02323376
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.46517302
  PAW double counting   =      1104.72848917     -114.55841959
  entropy T*S    EENTRO =        -0.00513303
  eigenvalues    EBANDS =       344.05258828
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.31389830 eV

  energy without entropy =      -99.30876527  energy(sigma->0) =      -99.31218729


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.60: real time    4.61
       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    6.37: real time    6.37

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.5938620E-04  (-0.1091134E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9977935 magnetization 

 Broyden mixing:
  rms(total) = 0.32474E-02    rms(broyden)= 0.32474E-02
  rms(prec ) = 0.53308E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3212
  1.8476  1.2679  0.8481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.39494260
  -1/2 Hartree   DENC   =       -27.01360861
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.46692526
  PAW double counting   =      1104.71599420     -114.54565810
  entropy T*S    EENTRO =        -0.00476455
  eigenvalues    EBANDS =       344.04413977
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.31383891 eV

  energy without entropy =      -99.30907436  energy(sigma->0) =      -99.31225073


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




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


    POTLOK:  cpu time    1.09: real time    1.09
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.33: real time    3.33
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.49: real time    4.49

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.4665624E-06  (-0.1144723E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9977935 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.39494260
  -1/2 Hartree   DENC   =       -27.00425434
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.46775267
  PAW double counting   =      1104.70901452     -114.53850667
  entropy T*S    EENTRO =        -0.00500136
  eigenvalues    EBANDS =       344.03567845
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.31383844 eV

  energy without entropy =      -99.30883708  energy(sigma->0) =      -99.31217132


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6815       2 -72.8647       3 -72.3306       4 -72.8647       5 -72.3306
       6 -72.4017       7 -72.6406       8 -72.7031       9 -72.6816      10 -72.8647
      11 -72.3306      12 -72.8647      13 -72.3306      14 -72.4017      15 -72.6406
      16 -72.6048      17 -72.6048      18 -72.7552      19 -72.7552      20 -72.7552
      21 -72.7552      22 -72.6254      23 -72.6254      24 -72.6048      25 -72.6048
      26 -72.7552      27 -72.7552      28 -72.7552      29 -72.7552      30 -72.6254
      31 -72.6254
 
 
 
 E-fermi :   8.1928     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      -3.2351      2.00000
      2      -1.1386      2.00000
      3      -1.0444      2.00000
      4      -0.9975      2.00000
      5      -0.9917      2.00000
      6      -0.7158      2.00000
      7      -0.6959      2.00000
      8       1.0806      2.00000
      9       1.1064      2.00000
     10       1.1808      2.00000
     11       1.2107      2.00000
     12       1.2770      2.00000
     13       1.2785      2.00000
     14       1.3060      2.00000
     15       1.3760      2.00000
     16       1.3979      2.00000
     17       1.5108      2.00000
     18       1.5942      2.00000
     19       2.2135      2.00000
     20       3.3469      2.00000
     21       3.4242      2.00000
     22       3.4581      2.00000
     23       3.5496      2.00000
     24       3.5858      2.00000
     25       3.6586      2.00000
     26       4.0232      2.00000
     27       4.1959      2.00000
     28       5.1673      2.00000
     29       5.2058      2.00000
     30       5.2294      2.00000
     31       6.4203      2.00000
     32       6.5871      2.00000
     33       6.7074      2.00000
     34       7.0152      2.00000
     35       7.0189      2.00000
     36       7.0901      2.00000
     37       7.1074      2.00000
     38       7.1915      2.00000
     39       7.2225      2.00000
     40       7.3086      2.00000
     41       7.3427      2.00000
     42       7.4576      2.00000
     43       7.6297      2.00050
     44       7.6423      2.00070
     45       7.6954      2.00245
     46       7.9203      2.06608
     47       8.2183      0.78645
     48       8.3310      0.08661
     49       8.3407      0.05430
     50       8.3433      0.04619
     51       8.5190     -0.04329
     52       9.1173      0.00000
     53       9.1242      0.00000
     54       9.1442      0.00000
     55       9.2602      0.00000
     56       9.3206      0.00000
     57       9.3250      0.00000
     58       9.3764      0.00000
     59       9.4288      0.00000
     60       9.4770      0.00000
     61       9.5452      0.00000
     62       9.5920      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   1.988   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
  0.000   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
  1.148  -0.571  -0.008   0.000  -0.008   0.002   0.000   0.002
 -0.571   0.487  -0.005   0.000  -0.005   0.000   0.000   0.000
 -0.008  -0.005   0.850   0.000  -0.007  -0.166   0.000   0.001
  0.000   0.000   0.000   0.800   0.000   0.000  -0.160   0.000
 -0.008  -0.005  -0.007   0.000   0.850   0.001   0.000  -0.166
  0.002   0.000  -0.166   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
  0.002   0.000   0.001   0.000  -0.166   0.000   0.000   0.040


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.313838 eV

  energy  without entropy=      -99.308837  energy(sigma->0) =      -99.312171
 
    CHARGE:  cpu time    0.48: real time    0.48
    FORLOC:  cpu time    0.28: real time    0.28
    FORNL :  cpu time    1.64: real time    1.65
    STRESS:  cpu time    2.04: real time    2.04
    FORCOR:  cpu time    1.29: real time    1.29
    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    -754.32975  -754.32975  -742.74448   -11.94811     0.00000     0.00000
  Hartree    11.07836    11.07836     4.84910    -1.26466     0.00000     0.00000
  E(xc)    -266.49966  -266.49966  -266.95844     0.09634     0.00000     0.00000
  Local      -3.59004    -3.59004    -9.07697    13.32859     0.00000     0.00000
  n-local   563.26630   563.26597   568.76413    -1.67179     0.00001    -0.00001
  augment   -26.58491   -26.58491   -26.68554     0.07268     0.00001     0.00002
  Kinetic   488.24755   488.24855   483.42260     2.47954     0.00008    -0.00006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.25887     5.25887     5.24109     1.09258     0.00000     0.00000
  in kB      16.52153    16.52153    16.46567     3.43252     0.00000     0.00000
  external pressure =       16.50 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
 -----------------------------------------------------------------------------------------------
   -.686E+00 -.686E+00 -.100E-06   0.452E+00 0.452E+00 0.261E-14   0.207E+00 0.207E+00 0.000E+00   0.290E-02 0.290E-02 -.148E-12
   -.914E+01 0.259E+01 -.110E-07   0.822E+01 -.245E+01 0.144E-14   0.990E+00 -.436E+00 0.000E+00   0.346E-02 -.130E-02 0.143E-12
   -.334E+01 -.550E+00 -.841E-07   0.315E+01 0.272E+00 -.666E-15   0.245E-01 0.428E+00 0.000E+00   0.201E-02 -.283E-02 -.150E-12
   0.259E+01 -.914E+01 -.110E-07   -.245E+01 0.822E+01 0.333E-14   -.436E+00 0.990E+00 0.000E+00   -.130E-02 0.346E-02 0.116E-12
   -.550E+00 -.334E+01 -.841E-07   0.272E+00 0.315E+01 -.250E-14   0.428E+00 0.245E-01 0.000E+00   -.283E-02 0.201E-02 -.133E-12
   0.817E+01 0.817E+01 -.135E-06   -.838E+01 -.838E+01 0.377E-14   0.424E-01 0.424E-01 0.000E+00   -.277E-02 -.277E-02 0.167E-12
   0.317E+01 0.317E+01 -.142E-06   -.243E+01 -.243E+01 0.233E-14   -.532E+00 -.532E+00 0.000E+00   -.173E-02 -.173E-02 -.158E-12
   0.118E-05 0.118E-05 0.391E-07   -.129E-04 -.129E-04 0.333E-14   0.000E+00 0.000E+00 0.000E+00   0.877E-06 0.877E-06 0.117E-12
   0.686E+00 0.686E+00 -.108E-06   -.452E+00 -.452E+00 -.111E-14   -.207E+00 -.207E+00 0.000E+00   -.290E-02 -.290E-02 -.115E-12
   0.914E+01 -.259E+01 -.548E-07   -.822E+01 0.245E+01 -.322E-14   -.990E+00 0.436E+00 0.000E+00   -.346E-02 0.130E-02 0.774E-13
   0.334E+01 0.550E+00 -.597E-07   -.315E+01 -.272E+00 0.527E-14   -.245E-01 -.428E+00 0.000E+00   -.201E-02 0.283E-02 -.734E-13
   -.259E+01 0.914E+01 -.548E-07   0.245E+01 -.822E+01 0.555E-16   0.436E+00 -.990E+00 0.000E+00   0.130E-02 -.346E-02 0.229E-12
   0.550E+00 0.334E+01 -.597E-07   -.272E+00 -.315E+01 0.328E-14   -.428E+00 -.245E-01 0.000E+00   0.283E-02 -.201E-02 -.251E-12
   -.817E+01 -.817E+01 -.159E-07   0.838E+01 0.838E+01 -.133E-14   -.424E-01 -.424E-01 0.000E+00   0.277E-02 0.277E-02 0.148E-12
   -.317E+01 -.317E+01 -.160E-07   0.243E+01 0.243E+01 0.233E-14   0.532E+00 0.532E+00 0.000E+00   0.173E-02 0.173E-02 -.174E-12
   0.578E+01 -.578E+01 0.816E+01   -.515E+01 0.515E+01 -.847E+01   -.385E+00 0.385E+00 0.535E+00   -.269E-02 0.270E-02 0.118E-02
   0.578E+01 -.578E+01 -.816E+01   -.515E+01 0.515E+01 0.847E+01   -.385E+00 0.385E+00 -.535E+00   -.269E-02 0.270E-02 -.118E-02
   0.644E+00 0.822E+01 0.111E+02   -.403E+00 -.765E+01 -.106E+02   -.234E+00 -.607E+00 -.585E+00   -.318E-02 -.171E-02 0.614E-03
   0.644E+00 0.822E+01 -.111E+02   -.403E+00 -.765E+01 0.106E+02   -.234E+00 -.607E+00 0.585E+00   -.318E-02 -.171E-02 -.614E-03
   -.822E+01 -.644E+00 0.111E+02   0.765E+01 0.403E+00 -.106E+02   0.607E+00 0.234E+00 -.585E+00   0.170E-02 0.318E-02 0.614E-03
   -.822E+01 -.644E+00 -.111E+02   0.765E+01 0.403E+00 0.106E+02   0.607E+00 0.234E+00 0.585E+00   0.170E-02 0.318E-02 -.614E-03
   0.733E+00 -.733E+00 0.581E+01   -.296E+00 0.296E+00 -.509E+01   -.387E+00 0.387E+00 -.449E+00   0.275E-02 -.275E-02 0.178E-02
   0.733E+00 -.733E+00 -.581E+01   -.296E+00 0.296E+00 0.509E+01   -.387E+00 0.387E+00 0.449E+00   0.275E-02 -.275E-02 -.178E-02
   -.578E+01 0.578E+01 0.816E+01   0.515E+01 -.515E+01 -.847E+01   0.385E+00 -.385E+00 0.535E+00   0.270E-02 -.269E-02 0.118E-02
   -.578E+01 0.578E+01 -.816E+01   0.515E+01 -.515E+01 0.847E+01   0.385E+00 -.385E+00 -.535E+00   0.270E-02 -.269E-02 -.118E-02
   -.644E+00 -.822E+01 0.111E+02   0.403E+00 0.765E+01 -.106E+02   0.234E+00 0.607E+00 -.585E+00   0.318E-02 0.170E-02 0.614E-03
   -.644E+00 -.822E+01 -.111E+02   0.403E+00 0.765E+01 0.106E+02   0.234E+00 0.607E+00 0.585E+00   0.318E-02 0.170E-02 -.614E-03
   0.822E+01 0.644E+00 0.111E+02   -.765E+01 -.403E+00 -.106E+02   -.607E+00 -.234E+00 -.585E+00   -.171E-02 -.318E-02 0.614E-03
   0.822E+01 0.644E+00 -.111E+02   -.765E+01 -.403E+00 0.106E+02   -.607E+00 -.234E+00 0.585E+00   -.171E-02 -.318E-02 -.614E-03
   -.733E+00 0.733E+00 0.581E+01   0.296E+00 -.296E+00 -.509E+01   0.387E+00 -.387E+00 -.449E+00   -.275E-02 0.275E-02 0.178E-02
   -.733E+00 0.733E+00 -.581E+01   0.296E+00 -.296E+00 0.509E+01   0.387E+00 -.387E+00 0.449E+00   -.275E-02 0.275E-02 -.178E-02
 -----------------------------------------------------------------------------------------------
   -.180E-03 -.180E-03 -.156E-05   0.530E-13 0.399E-13 0.711E-14   0.500E-15 0.444E-15 0.000E+00   -.915E-06 -.915E-06 -.191E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02545      0.02545      3.99473        -0.024582     -0.024582      0.000000
      0.00194      4.03338      0.00000         0.073205     -0.303936      0.000000
      0.00939      4.02955      3.99473        -0.158819      0.147431      0.000000
      4.03338      0.00194      0.00000        -0.303936      0.073205      0.000000
      4.02955      0.00939      3.99473         0.147431     -0.158819      0.000000
      4.04169      4.04169      0.00000        -0.167303     -0.167303      0.000000
      4.04233      4.04233      3.99473         0.213183      0.213183      0.000000
      1.03090      1.03090      0.00000         0.000000      0.000000      0.000000
      2.03634      2.03634      3.99473         0.024582      0.024582      0.000000
      2.05986      6.01788      0.00000        -0.073205      0.303936      0.000000
      2.05241      6.02170      3.99473         0.158819     -0.147431      0.000000
      6.01788      2.05986      0.00000         0.303936     -0.073205      0.000000
      6.02170      2.05241      3.99473        -0.147431      0.158819      0.000000
      6.00956      6.00956      0.00000         0.167303      0.167303      0.000000
      6.00893      6.00893      3.99473        -0.213183     -0.213183      0.000000
      2.08400     -0.02221      2.07261         0.249776     -0.249776      0.223374
      2.08400     -0.02221      5.91685         0.249776     -0.249776     -0.223374
      2.03447      4.05291      2.02383         0.004826     -0.039011     -0.078309
      2.03447      4.05291      5.96564         0.004826     -0.039011      0.078309
      5.99834      0.02733      2.02383         0.039011     -0.004826     -0.078309
      5.99834      0.02733      5.96564         0.039011     -0.004826      0.078309
      6.03370      4.01756      2.02231         0.052547     -0.052547      0.276882
      6.03370      4.01756      5.96716         0.052547     -0.052547     -0.276882
     -0.02221      2.08400      2.07261        -0.249776      0.249776      0.223374
     -0.02221      2.08400      5.91685        -0.249776      0.249776     -0.223374
      0.02733      5.99834      2.02383        -0.004826      0.039011     -0.078309
      0.02733      5.99834      5.96564        -0.004826      0.039011      0.078309
      4.05291      2.03447      2.02383        -0.039011      0.004826     -0.078309
      4.05291      2.03447      5.96564        -0.039011      0.004826      0.078309
      4.01756      6.03370      2.02231        -0.052547      0.052547      0.276882
      4.01756      6.03370      5.96716        -0.052547      0.052547     -0.276882
 -----------------------------------------------------------------------------------
    total drift:                               -0.000181     -0.000181     -0.000002
 d Force = 0.2271968E+00[ 0.156E+00, 0.299E+00]  d Energy = 0.2284122E+00-0.122E-02
 d Force =-0.7048251E+00[-0.114E+01,-0.269E+00]  d Ewald  =-0.7048123E+00-0.127E-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    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.155309    0.155318

 NEB: Tangent
 ----------------------------------------------
      0.01749      0.01749      0.00000
      0.00507      0.04260      0.00000
      0.01830      0.02588      0.00000
      0.04260      0.00507      0.00000
      0.02588      0.01830      0.00000
      0.04072      0.04072      0.00000
      0.02289      0.02289      0.00000
     -0.69146     -0.69146      0.00000
      0.01749      0.01749      0.00000
      0.00507      0.04259      0.00000
      0.01830      0.02587      0.00000
      0.04259      0.00507      0.00000
      0.02587      0.01830      0.00000
      0.04072      0.04072      0.00000
      0.02290      0.02290      0.00000
      0.00444      0.00444      0.00000
      0.00444      0.00444      0.00000
      0.01969      0.04167      0.01542
      0.01969      0.04167     -0.01542
      0.04167      0.01969     -0.01541
      0.04167      0.01969      0.01541
      0.02059      0.02059      0.00000
      0.02059      0.02059      0.00000
      0.00444      0.00444      0.00000
      0.00444      0.00444      0.00000
      0.01969      0.04167     -0.01541
      0.01969      0.04167      0.01541
      0.04167      0.01969      0.01542
      0.04167      0.01969     -0.01542
      0.02059      0.02059      0.00000
      0.02059      0.02059      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000001    1.401356    0.000000
 NEB: distance to prev, next image, angle between     0.742774    0.742774  171.928464
 NEB: projections on to tangent (spring, REAL)    -0.000001   -0.000003

  FORCES: max atom, RMS     0.417937    0.251691
  FORCE total and by dimension    1.401356    0.303936
 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   37.10: real time   37.13
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.22: real time    1.22
    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    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.04: real time    6.04

 eigenvalue-minimisations  :   140
 total energy-change (2. order) :-0.1301333E+00  (-0.2268824E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9988237 magnetization 

 Broyden mixing:
  rms(total) = 0.46716E-01    rms(broyden)= 0.46714E-01
  rms(prec ) = 0.12860E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.40200037
  -1/2 Hartree   DENC   =       -28.00826696
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.46625767
  PAW double counting   =      1104.70407831     -114.53344909
  entropy T*S    EENTRO =        -0.04827651
  eigenvalues    EBANDS =       343.95827389
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.44397218 eV

  energy without entropy =      -99.39569566  energy(sigma->0) =      -99.42788001


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




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


    POTLOK:  cpu time    1.18: real time    1.18
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.47: real time    4.47
       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    6.25: real time    6.26

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.1096364E-01  (-0.1593701E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9991471 magnetization 

 Broyden mixing:
  rms(total) = 0.19860E-01    rms(broyden)= 0.19860E-01
  rms(prec ) = 0.45788E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1576
  1.1576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.40200037
  -1/2 Hartree   DENC   =       -28.17738788
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.46562808
  PAW double counting   =      1104.73545531     -114.56580088
  entropy T*S    EENTRO =        -0.03471003
  eigenvalues    EBANDS =       344.12513715
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.43300854 eV

  energy without entropy =      -99.39829851  energy(sigma->0) =      -99.42143853


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




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


    POTLOK:  cpu time    1.18: real time    1.19
    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    6.23: real time    6.24

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.1753062E-02  (-0.1293830E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9990252 magnetization 

 Broyden mixing:
  rms(total) = 0.98611E-02    rms(broyden)= 0.98611E-02
  rms(prec ) = 0.17658E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2590
  0.8080  1.7099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.40200037
  -1/2 Hartree   DENC   =       -28.12652185
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.46766715
  PAW double counting   =      1104.73728058     -114.56781683
  entropy T*S    EENTRO =        -0.03551460
  eigenvalues    EBANDS =       344.07905851
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.43125548 eV

  energy without entropy =      -99.39574088  energy(sigma->0) =      -99.41941728


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




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


    POTLOK:  cpu time    1.17: real time    1.17
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.67: real time    4.68
       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    6.47: real time    6.48

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2170357E-03  (-0.2136441E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9989322 magnetization 

 Broyden mixing:
  rms(total) = 0.39463E-02    rms(broyden)= 0.39463E-02
  rms(prec ) = 0.64566E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2498
  1.8153  1.1463  0.7878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.40200037
  -1/2 Hartree   DENC   =       -28.12283599
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.46865597
  PAW double counting   =      1104.74588217     -114.57697205
  entropy T*S    EENTRO =        -0.03501894
  eigenvalues    EBANDS =       344.07663648
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.43103845 eV

  energy without entropy =      -99.39601950  energy(sigma->0) =      -99.41936546


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.74: real time    3.74
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.96: real time    4.97

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.7417030E-05  (-0.2167791E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9989322 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.40200037
  -1/2 Hartree   DENC   =       -28.11732009
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.46895832
  PAW double counting   =      1104.74949075     -114.58079129
  entropy T*S    EENTRO =        -0.03509799
  eigenvalues    EBANDS =       344.07170521
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.43104586 eV

  energy without entropy =      -99.39594788  energy(sigma->0) =      -99.41934653


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6563       2 -72.8738       3 -72.3201       4 -72.8738       5 -72.3201
       6 -72.4110       7 -72.5991       8 -72.7737       9 -72.6563      10 -72.8738
      11 -72.3201      12 -72.8738      13 -72.3201      14 -72.4110      15 -72.5991
      16 -72.6096      17 -72.6096      18 -72.7524      19 -72.7524      20 -72.7524
      21 -72.7524      22 -72.6196      23 -72.6196      24 -72.6096      25 -72.6096
      26 -72.7524      27 -72.7524      28 -72.7524      29 -72.7524      30 -72.6196
      31 -72.6196
 
 
 
 E-fermi :   8.2122     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      -3.2389      2.00000
      2      -1.2061      2.00000
      3      -1.0001      2.00000
      4      -0.9764      2.00000
      5      -0.9745      2.00000
      6      -0.7519      2.00000
      7      -0.6625      2.00000
      8       1.0084      2.00000
      9       1.0901      2.00000
     10       1.1863      2.00000
     11       1.2173      2.00000
     12       1.2989      2.00000
     13       1.3036      2.00000
     14       1.3543      2.00000
     15       1.3639      2.00000
     16       1.4039      2.00000
     17       1.5319      2.00000
     18       1.5911      2.00000
     19       2.2003      2.00000
     20       3.3788      2.00000
     21       3.4529      2.00000
     22       3.4592      2.00000
     23       3.5573      2.00000
     24       3.5683      2.00000
     25       3.6635      2.00000
     26       4.0196      2.00000
     27       4.1858      2.00000
     28       5.1584      2.00000
     29       5.2049      2.00000
     30       5.2109      2.00000
     31       6.4131      2.00000
     32       6.5801      2.00000
     33       6.7076      2.00000
     34       6.9457      2.00000
     35       7.0205      2.00000
     36       7.1285      2.00000
     37       7.1380      2.00000
     38       7.1634      2.00000
     39       7.2761      2.00000
     40       7.3174      2.00000
     41       7.3740      2.00000
     42       7.4588      2.00000
     43       7.6281      2.00029
     44       7.6377      2.00037
     45       7.6693      2.00084
     46       7.8513      2.02851
     47       8.2477      0.70502
     48       8.3400      0.12660
     49       8.3411      0.12210
     50       8.3632      0.04482
     51       8.5730     -0.02857
     52       9.0656      0.00000
     53       9.1320      0.00000
     54       9.1627      0.00000
     55       9.2473      0.00000
     56       9.3422      0.00000
     57       9.3570      0.00000
     58       9.3722      0.00000
     59       9.4557      0.00000
     60       9.4603      0.00000
     61       9.5567      0.00000
     62       9.5771      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   0.000   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   1.988   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
  0.000   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
  1.148  -0.565  -0.009   0.000  -0.009   0.002   0.000   0.002
 -0.565   0.480  -0.007   0.000  -0.007   0.001   0.000   0.001
 -0.009  -0.007   0.847   0.000  -0.002  -0.164   0.000   0.001
  0.000   0.000   0.000   0.799   0.000   0.000  -0.159   0.000
 -0.009  -0.007  -0.002   0.000   0.847   0.001   0.000  -0.164
  0.002   0.001  -0.164   0.000   0.001   0.040   0.000   0.000
  0.000   0.000   0.000  -0.159   0.000   0.000   0.039   0.000
  0.002   0.001   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  =       -99.431046 eV

  energy  without entropy=      -99.395948  energy(sigma->0) =      -99.419347
 
    CHARGE:  cpu time    0.43: real time    0.43
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.05: real time    2.05
    FORCOR:  cpu time    1.36: real time    1.36
    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    -753.35206  -753.35206  -743.70683   -10.55736     0.00000     0.00000
  Hartree    11.77839    11.77839     4.55585    -0.69587     0.00000     0.00000
  E(xc)    -266.53419  -266.53419  -266.92718     0.09246     0.00000     0.00000
  Local      -5.48660    -5.48660    -7.54896    11.25674     0.00000     0.00000
  n-local   563.75941   563.75937   568.44322    -1.62821     0.00000     0.00000
  augment   -26.62599   -26.62599   -26.69457     0.06260     0.00000     0.00001
  Kinetic   487.97047   487.97054   483.80923     2.83475     0.00001     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.18013     5.18013     5.60144     1.36512     0.00000     0.00000
  in kB      16.27417    16.27417    17.59777     4.28874     0.00000     0.00000
  external pressure =       16.72 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
 -----------------------------------------------------------------------------------------------
   -.680E+00 -.680E+00 -.352E-07   0.498E+00 0.498E+00 0.711E-14   0.172E+00 0.172E+00 0.000E+00   0.404E-02 0.404E-02 -.213E-12
   -.891E+01 0.162E+01 -.778E-07   0.806E+01 -.184E+01 0.133E-14   0.950E+00 0.560E-01 0.000E+00   0.426E-02 -.216E-04 0.200E-12
   -.493E+01 -.793E+00 -.113E-07   0.454E+01 0.571E+00 0.833E-15   0.413E+00 0.424E+00 0.000E+00   -.103E-02 -.500E-02 -.194E-12
   0.162E+01 -.891E+01 -.778E-07   -.184E+01 0.806E+01 -.155E-14   0.560E-01 0.950E+00 0.000E+00   -.216E-04 0.426E-02 0.320E-12
   -.793E+00 -.493E+01 -.113E-07   0.571E+00 0.454E+01 -.339E-14   0.424E+00 0.413E+00 0.000E+00   -.500E-02 -.103E-02 -.298E-12
   0.712E+01 0.712E+01 -.206E-06   -.753E+01 -.753E+01 -.616E-14   0.343E+00 0.343E+00 0.000E+00   -.433E-02 -.433E-02 0.199E-12
   0.488E+01 0.488E+01 -.263E-07   -.377E+01 -.377E+01 -.433E-14   -.102E+01 -.102E+01 0.000E+00   0.136E-02 0.136E-02 -.195E-12
   0.101E-04 0.101E-04 0.401E-07   -.101E-04 -.101E-04 0.361E-14   0.847E-21 0.847E-21 0.000E+00   -.131E-05 -.131E-05 0.205E-12
   0.680E+00 0.680E+00 -.147E-06   -.498E+00 -.498E+00 0.311E-14   -.172E+00 -.172E+00 0.000E+00   -.404E-02 -.404E-02 -.166E-12
   0.891E+01 -.162E+01 0.427E-07   -.806E+01 0.184E+01 -.167E-14   -.950E+00 -.560E-01 0.000E+00   -.426E-02 0.226E-04 0.195E-12
   0.493E+01 0.793E+00 -.527E-07   -.454E+01 -.571E+00 -.122E-14   -.413E+00 -.424E+00 0.000E+00   0.103E-02 0.500E-02 -.188E-12
   -.162E+01 0.891E+01 0.427E-07   0.184E+01 -.806E+01 -.111E-15   -.560E-01 -.950E+00 0.000E+00   0.226E-04 -.426E-02 0.396E-12
   0.793E+00 0.493E+01 -.527E-07   -.571E+00 -.454E+01 -.500E-15   -.424E+00 -.413E+00 0.000E+00   0.500E-02 0.103E-02 -.380E-12
   -.712E+01 -.712E+01 0.590E-08   0.753E+01 0.753E+01 0.189E-14   -.343E+00 -.343E+00 0.000E+00   0.433E-02 0.433E-02 0.223E-12
   -.488E+01 -.488E+01 0.150E-08   0.377E+01 0.377E+01 0.000E+00   0.102E+01 0.102E+01 0.000E+00   -.136E-02 -.136E-02 -.195E-12
   0.715E+01 -.715E+01 0.868E+01   -.626E+01 0.626E+01 -.878E+01   -.855E+00 0.855E+00 0.234E+00   -.770E-03 0.768E-03 0.397E-02
   0.715E+01 -.715E+01 -.868E+01   -.626E+01 0.626E+01 0.878E+01   -.855E+00 0.855E+00 -.234E+00   -.770E-03 0.768E-03 -.397E-02
   0.705E+00 0.828E+01 0.112E+02   -.436E+00 -.780E+01 -.107E+02   -.242E+00 -.538E+00 -.492E+00   -.361E-02 -.593E-03 0.359E-03
   0.705E+00 0.828E+01 -.112E+02   -.436E+00 -.780E+01 0.107E+02   -.242E+00 -.538E+00 0.492E+00   -.361E-02 -.593E-03 -.359E-03
   -.828E+01 -.705E+00 0.112E+02   0.780E+01 0.436E+00 -.107E+02   0.538E+00 0.242E+00 -.492E+00   0.594E-03 0.361E-02 0.359E-03
   -.828E+01 -.705E+00 -.112E+02   0.780E+01 0.436E+00 0.107E+02   0.538E+00 0.242E+00 0.492E+00   0.594E-03 0.361E-02 -.359E-03
   0.126E+01 -.126E+01 0.833E+01   -.761E+00 0.761E+00 -.722E+01   -.590E+00 0.590E+00 -.987E+00   0.361E-02 -.361E-02 0.577E-02
   0.126E+01 -.126E+01 -.833E+01   -.761E+00 0.761E+00 0.722E+01   -.590E+00 0.590E+00 0.987E+00   0.361E-02 -.361E-02 -.577E-02
   -.715E+01 0.715E+01 0.868E+01   0.626E+01 -.626E+01 -.878E+01   0.855E+00 -.855E+00 0.234E+00   0.768E-03 -.770E-03 0.397E-02
   -.715E+01 0.715E+01 -.868E+01   0.626E+01 -.626E+01 0.878E+01   0.855E+00 -.855E+00 -.234E+00   0.768E-03 -.770E-03 -.397E-02
   -.705E+00 -.828E+01 0.112E+02   0.436E+00 0.780E+01 -.107E+02   0.242E+00 0.538E+00 -.492E+00   0.361E-02 0.594E-03 0.359E-03
   -.705E+00 -.828E+01 -.112E+02   0.436E+00 0.780E+01 0.107E+02   0.242E+00 0.538E+00 0.492E+00   0.361E-02 0.594E-03 -.359E-03
   0.828E+01 0.705E+00 0.112E+02   -.780E+01 -.436E+00 -.107E+02   -.538E+00 -.242E+00 -.492E+00   -.593E-03 -.361E-02 0.359E-03
   0.828E+01 0.705E+00 -.112E+02   -.780E+01 -.436E+00 0.107E+02   -.538E+00 -.242E+00 0.492E+00   -.593E-03 -.361E-02 -.359E-03
   -.126E+01 0.126E+01 0.833E+01   0.761E+00 -.761E+00 -.722E+01   0.590E+00 -.590E+00 -.987E+00   -.361E-02 0.361E-02 0.577E-02
   -.126E+01 0.126E+01 -.833E+01   0.761E+00 -.761E+00 0.722E+01   0.590E+00 -.590E+00 0.987E+00   -.361E-02 0.361E-02 -.577E-02
 -----------------------------------------------------------------------------------------------
   -.161E-03 -.161E-03 -.134E-05   -.455E-14 -.588E-14 -.533E-14   0.444E-15 0.222E-15 0.444E-15   -.276E-06 -.276E-06 -.345E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02336      0.02336      3.99473        -0.005420     -0.005420      0.000000
      0.00817      4.00749      0.00000         0.109037     -0.157544      0.000000
     -0.00414      4.04211      3.99473         0.022365      0.196615      0.000000
      4.00749      0.00817      0.00000        -0.157544      0.109037      0.000000
      4.04211     -0.00414      3.99473         0.196615      0.022365      0.000000
      4.02744      4.02744      0.00000        -0.070499     -0.070499      0.000000
      4.06049      4.06049      3.99473         0.096923      0.096923      0.000000
      1.03090      1.03090      0.00000         0.000000      0.000000      0.000000
      2.03844      2.03844      3.99473         0.005420      0.005420      0.000000
      2.05362      6.04377      0.00000        -0.109037      0.157544      0.000000
      2.06594      6.00914      3.99473        -0.022365     -0.196615      0.000000
      6.04377      2.05362      0.00000         0.157544     -0.109037      0.000000
      6.00914      2.06594      3.99473        -0.196615     -0.022365      0.000000
      6.02382      6.02382      0.00000         0.070499      0.070499      0.000000
      5.99077      5.99077      3.99473        -0.096923     -0.096923      0.000000
      2.10528     -0.04348      2.09163         0.028841     -0.028841      0.134081
      2.10528     -0.04348      5.89783         0.028841     -0.028841     -0.134081
      2.03488      4.04959      2.01716         0.023199     -0.051537     -0.035961
      2.03488      4.04959      5.97231         0.023199     -0.051537      0.035961
      6.00167      0.02691      2.01716         0.051537     -0.023199     -0.035961
      6.00167      0.02691      5.97231         0.051537     -0.023199      0.035961
      6.03817      4.01309      2.04589        -0.087992      0.087992      0.126858
      6.03817      4.01309      5.94357        -0.087992      0.087992     -0.126858
     -0.04348      2.10528      2.09163        -0.028841      0.028841      0.134081
     -0.04348      2.10528      5.89783        -0.028841      0.028841     -0.134081
      0.02691      6.00167      2.01716        -0.023199      0.051537     -0.035961
      0.02691      6.00167      5.97231        -0.023199      0.051537      0.035961
      4.04959      2.03488      2.01716        -0.051537      0.023199     -0.035961
      4.04959      2.03488      5.97231        -0.051537      0.023199      0.035961
      4.01309      6.03817      2.04589         0.087992     -0.087992      0.126858
      4.01309      6.03817      5.94357         0.087992     -0.087992     -0.126858
 -----------------------------------------------------------------------------------
    total drift:                               -0.000161     -0.000161     -0.000001
 d Force = 0.1166896E+00[ 0.661E-01, 0.167E+00]  d Energy = 0.1172074E+00-0.518E-03
 d Force =-0.9926955E+00[-0.134E+01,-0.645E+00]  d Ewald  =-0.9929422E+00 0.247E-03


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


    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    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.100247    0.100252

 NEB: Tangent
 ----------------------------------------------
      0.01410      0.01410      0.00000
      0.01024      0.04484      0.00000
      0.01563      0.02929      0.00000
      0.04484      0.01024      0.00000
      0.02929      0.01563      0.00000
      0.04086      0.04086      0.00000
      0.02162      0.02162      0.00000
     -0.69165     -0.69165      0.00000
      0.01410      0.01410      0.00000
      0.01025      0.04483      0.00000
      0.01563      0.02929      0.00000
      0.04483      0.01025      0.00000
      0.02929      0.01563      0.00000
      0.04086      0.04086      0.00000
      0.02162      0.02162      0.00000
      0.00651      0.00651      0.00000
      0.00651      0.00651      0.00000
      0.01922      0.04188      0.01323
      0.01922      0.04188     -0.01323
      0.04187      0.01922     -0.01323
      0.04187      0.01922      0.01323
      0.01702      0.01702      0.00000
      0.01702      0.01702      0.00000
      0.00651      0.00651      0.00000
      0.00651      0.00651      0.00000
      0.01922      0.04187     -0.01323
      0.01922      0.04187      0.01323
      0.04188      0.01922      0.01323
      0.04188      0.01922     -0.01323
      0.01702      0.01702      0.00000
      0.01702      0.01702      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000005    0.775770    0.000000
 NEB: distance to prev, next image, angle between     0.753275    0.753274  164.931329
 NEB: projections on to tangent (spring, REAL)    -0.000005   -0.000003

  FORCES: max atom, RMS     0.197883    0.139332
  FORCE total and by dimension    0.775770    0.196615
 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    0.21
     LOOP+:  cpu time   38.14: real time   38.17
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.21: real time    1.22
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.06: real time    4.06
       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    5.88: real time    5.88

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.3891224E-01  (-0.3854525E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9993039 magnetization 

 Broyden mixing:
  rms(total) = 0.24324E-01    rms(broyden)= 0.24323E-01
  rms(prec ) = 0.68509E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.42326534
  -1/2 Hartree   DENC   =       -28.20920470
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47783352
  PAW double counting   =      1104.75345248     -114.58497115
  entropy T*S    EENTRO =        -0.04661941
  eigenvalues    EBANDS =       344.16656472
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.46995069 eV

  energy without entropy =      -99.42333128  energy(sigma->0) =      -99.45441089


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




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


    POTLOK:  cpu time    1.17: real time    1.17
    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    6.05: real time    6.05

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.3634605E-02  (-0.3687480E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9993352 magnetization 

 Broyden mixing:
  rms(total) = 0.89212E-02    rms(broyden)= 0.89210E-02
  rms(prec ) = 0.23427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9942
  0.9942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.42326534
  -1/2 Hartree   DENC   =       -28.24974333
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47813483
  PAW double counting   =      1104.75998801     -114.59181593
  entropy T*S    EENTRO =        -0.04044214
  eigenvalues    EBANDS =       344.20517124
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.46631608 eV

  energy without entropy =      -99.42587394  energy(sigma->0) =      -99.45283537


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.57: real time    4.58
       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    6.36: real time    6.36

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.3875804E-03  (-0.2817279E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9992713 magnetization 

 Broyden mixing:
  rms(total) = 0.46417E-02    rms(broyden)= 0.46417E-02
  rms(prec ) = 0.79662E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2497
  0.8121  1.6873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.42326534
  -1/2 Hartree   DENC   =       -28.21570908
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47875142
  PAW double counting   =      1104.75251277     -114.58402285
  entropy T*S    EENTRO =        -0.04145454
  eigenvalues    EBANDS =       344.17283572
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.46592850 eV

  energy without entropy =      -99.42447396  energy(sigma->0) =      -99.45211032


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.08
     EDDAV:  cpu time    4.27: real time    4.27
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.50

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.3307801E-04  (-0.3998765E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -0.9992713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.42326534
  -1/2 Hartree   DENC   =       -28.21478847
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.47881558
  PAW double counting   =      1104.74996561     -114.58136884
  entropy T*S    EENTRO =        -0.04148810
  eigenvalues    EBANDS =       344.17193905
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.46589542 eV

  energy without entropy =      -99.42440732  energy(sigma->0) =      -99.45206606


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6513       2 -72.8776       3 -72.3175       4 -72.8776       5 -72.3175
       6 -72.4157       7 -72.5734       8 -72.7912       9 -72.6513      10 -72.8776
      11 -72.3175      12 -72.8776      13 -72.3175      14 -72.4157      15 -72.5734
      16 -72.6160      17 -72.6160      18 -72.7497      19 -72.7497      20 -72.7497
      21 -72.7497      22 -72.6181      23 -72.6181      24 -72.6160      25 -72.6160
      26 -72.7497      27 -72.7497      28 -72.7497      29 -72.7497      30 -72.6181
      31 -72.6181
 
 
 
 E-fermi :   8.2197     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      -3.2387      2.00000
      2      -1.1982      2.00000
      3      -0.9982      2.00000
      4      -0.9761      2.00000
      5      -0.9604      2.00000
      6      -0.7675      2.00000
      7      -0.6615      2.00000
      8       1.0170      2.00000
      9       1.1084      2.00000
     10       1.1920      2.00000
     11       1.2070      2.00000
     12       1.3058      2.00000
     13       1.3127      2.00000
     14       1.3443      2.00000
     15       1.3618      2.00000
     16       1.4024      2.00000
     17       1.5276      2.00000
     18       1.6003      2.00000
     19       2.1894      2.00000
     20       3.3826      2.00000
     21       3.4501      2.00000
     22       3.4618      2.00000
     23       3.5617      2.00000
     24       3.5706      2.00000
     25       3.6653      2.00000
     26       4.0290      2.00000
     27       4.1817      2.00000
     28       5.1617      2.00000
     29       5.2026      2.00000
     30       5.2039      2.00000
     31       6.4111      2.00000
     32       6.5813      2.00000
     33       6.7055      2.00000
     34       6.9577      2.00000
     35       7.0164      2.00000
     36       7.1348      2.00000
     37       7.1552      2.00000
     38       7.1796      2.00000
     39       7.2786      2.00000
     40       7.3037      2.00000
     41       7.3835      2.00000
     42       7.4535      2.00000
     43       7.6168      2.00017
     44       7.6306      2.00025
     45       7.6577      2.00052
     46       7.8453      2.02364
     47       8.2624      0.64733
     48       8.3346      0.18361
     49       8.3469      0.12908
     50       8.3691      0.04952
     51       8.5666     -0.03413
     52       9.0690      0.00000
     53       9.1144      0.00000
     54       9.1717      0.00000
     55       9.2493      0.00000
     56       9.3494      0.00000
     57       9.3617      0.00000
     58       9.3716      0.00000
     59       9.4410      0.00000
     60       9.4681      0.00000
     61       9.5590      0.00000
     62       9.5821      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   0.000   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   1.988   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
  0.000   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
  1.146  -0.569  -0.010   0.000  -0.010   0.002   0.000   0.002
 -0.569   0.485  -0.008   0.000  -0.008   0.001   0.000   0.001
 -0.010  -0.008   0.847   0.000   0.000  -0.164   0.000   0.001
  0.000   0.000   0.000   0.801   0.000   0.000  -0.159   0.000
 -0.010  -0.008   0.000   0.000   0.847   0.001   0.000  -0.164
  0.002   0.001  -0.164   0.000   0.001   0.040   0.000   0.000
  0.000   0.000   0.000  -0.159   0.000   0.000   0.039   0.000
  0.002   0.001   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  =       -99.465895 eV

  energy  without entropy=      -99.424407  energy(sigma->0) =      -99.452066
 
    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    2.03: 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    -752.80333  -752.80333  -744.82545   -10.17333     0.00000     0.00000
  Hartree    12.18253    12.18253     3.85466    -0.67759     0.00000     0.00000
  E(xc)    -266.52533  -266.52533  -266.90722     0.08741     0.00000     0.00000
  Local      -6.47349    -6.47349    -5.63597    10.88299     0.00000     0.00000
  n-local   563.83170   563.83171   568.36496    -1.57144     0.00000     0.00000
  augment   -26.63767   -26.63767   -26.69508     0.06036     0.00000     0.00001
  Kinetic   487.85708   487.85704   483.84505     2.86435     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.10215     5.10215     5.67164     1.47276     0.00000     0.00000
  in kB      16.02919    16.02919    17.81831     4.62688     0.00000     0.00000
  external pressure =       16.63 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
 -----------------------------------------------------------------------------------------------
   -.666E+00 -.666E+00 0.132E-07   0.521E+00 0.521E+00 0.222E-15   0.150E+00 0.150E+00 0.000E+00   -.355E-02 -.355E-02 0.298E-12
   -.852E+01 0.135E+01 -.689E-07   0.777E+01 -.171E+01 -.172E-14   0.832E+00 0.214E+00 0.000E+00   -.403E-02 0.574E-02 -.228E-12
   -.505E+01 -.401E+00 0.131E-07   0.467E+01 0.288E+00 -.122E-14   0.404E+00 0.247E+00 0.000E+00   -.491E-02 0.111E-02 0.243E-12
   0.135E+01 -.852E+01 -.689E-07   -.171E+01 0.777E+01 0.205E-14   0.214E+00 0.832E+00 0.000E+00   0.574E-02 -.403E-02 -.503E-12
   -.401E+00 -.505E+01 0.131E-07   0.288E+00 0.467E+01 0.611E-15   0.247E+00 0.404E+00 0.000E+00   0.111E-02 -.491E-02 0.494E-12
   0.672E+01 0.672E+01 -.193E-06   -.721E+01 -.721E+01 0.278E-15   0.441E+00 0.441E+00 0.000E+00   0.413E-02 0.413E-02 -.171E-12
   0.555E+01 0.555E+01 -.651E-08   -.428E+01 -.428E+01 0.167E-15   -.121E+01 -.121E+01 0.000E+00   0.268E-02 0.268E-02 0.207E-12
   0.155E-04 0.155E-04 0.399E-07   -.811E-05 -.811E-05 -.389E-14   0.000E+00 0.424E-21 0.000E+00   -.180E-05 -.180E-05 -.261E-12
   0.666E+00 0.666E+00 -.166E-06   -.521E+00 -.521E+00 0.400E-14   -.150E+00 -.150E+00 0.000E+00   0.355E-02 0.355E-02 0.206E-12
   0.852E+01 -.135E+01 0.478E-07   -.777E+01 0.171E+01 -.205E-14   -.832E+00 -.214E+00 0.000E+00   0.403E-02 -.574E-02 -.248E-12
   0.505E+01 0.401E+00 -.220E-07   -.467E+01 -.287E+00 0.450E-14   -.404E+00 -.247E+00 0.000E+00   0.491E-02 -.111E-02 0.246E-12
   -.135E+01 0.852E+01 0.478E-07   0.171E+01 -.777E+01 -.255E-14   -.214E+00 -.832E+00 0.000E+00   -.574E-02 0.403E-02 -.382E-12
   0.401E+00 0.505E+01 -.220E-07   -.287E+00 -.467E+01 -.833E-15   -.247E+00 -.404E+00 0.000E+00   -.111E-02 0.491E-02 0.399E-12
   -.672E+01 -.672E+01 -.531E-08   0.721E+01 0.721E+01 0.555E-15   -.441E+00 -.441E+00 0.000E+00   -.413E-02 -.413E-02 -.436E-12
   -.555E+01 -.555E+01 0.988E-08   0.428E+01 0.428E+01 -.999E-15   0.121E+01 0.121E+01 0.000E+00   -.268E-02 -.268E-02 0.444E-12
   0.718E+01 -.718E+01 0.884E+01   -.628E+01 0.628E+01 -.886E+01   -.900E+00 0.900E+00 0.128E+00   0.371E-02 -.371E-02 -.729E-02
   0.718E+01 -.718E+01 -.884E+01   -.628E+01 0.628E+01 0.886E+01   -.900E+00 0.900E+00 -.128E+00   0.371E-02 -.371E-02 0.729E-02
   0.835E+00 0.812E+01 0.113E+02   -.551E+00 -.771E+01 -.109E+02   -.262E+00 -.467E+00 -.467E+00   0.308E-02 0.456E-02 -.813E-02
   0.835E+00 0.812E+01 -.113E+02   -.551E+00 -.771E+01 0.109E+02   -.262E+00 -.467E+00 0.467E+00   0.308E-02 0.456E-02 0.813E-02
   -.812E+01 -.835E+00 0.113E+02   0.771E+01 0.551E+00 -.109E+02   0.467E+00 0.262E+00 -.467E+00   -.456E-02 -.308E-02 -.813E-02
   -.812E+01 -.835E+00 -.113E+02   0.771E+01 0.551E+00 0.109E+02   0.467E+00 0.262E+00 0.467E+00   -.456E-02 -.308E-02 0.813E-02
   0.927E+00 -.927E+00 0.934E+01   -.499E+00 0.499E+00 -.805E+01   -.494E+00 0.494E+00 -.120E+01   -.223E-02 0.223E-02 -.831E-02
   0.927E+00 -.927E+00 -.934E+01   -.499E+00 0.499E+00 0.805E+01   -.494E+00 0.494E+00 0.120E+01   -.223E-02 0.223E-02 0.831E-02
   -.718E+01 0.718E+01 0.884E+01   0.628E+01 -.628E+01 -.886E+01   0.900E+00 -.900E+00 0.128E+00   -.371E-02 0.371E-02 -.729E-02
   -.718E+01 0.718E+01 -.884E+01   0.628E+01 -.628E+01 0.886E+01   0.900E+00 -.900E+00 -.128E+00   -.371E-02 0.371E-02 0.729E-02
   -.835E+00 -.812E+01 0.113E+02   0.551E+00 0.771E+01 -.109E+02   0.262E+00 0.467E+00 -.467E+00   -.308E-02 -.456E-02 -.813E-02
   -.835E+00 -.812E+01 -.113E+02   0.551E+00 0.771E+01 0.109E+02   0.262E+00 0.467E+00 0.467E+00   -.308E-02 -.456E-02 0.813E-02
   0.812E+01 0.835E+00 0.113E+02   -.771E+01 -.551E+00 -.109E+02   -.467E+00 -.262E+00 -.467E+00   0.456E-02 0.308E-02 -.813E-02
   0.812E+01 0.835E+00 -.113E+02   -.771E+01 -.551E+00 0.109E+02   -.467E+00 -.262E+00 0.467E+00   0.456E-02 0.308E-02 0.813E-02
   -.927E+00 0.927E+00 0.934E+01   0.499E+00 -.499E+00 -.805E+01   0.494E+00 -.494E+00 -.120E+01   0.223E-02 -.223E-02 -.831E-02
   -.927E+00 0.927E+00 -.934E+01   0.499E+00 -.499E+00 0.805E+01   0.494E+00 -.494E+00 0.120E+01   0.223E-02 -.223E-02 0.831E-02
 -----------------------------------------------------------------------------------------------
   -.117E-03 -.117E-03 -.127E-05   -.577E-14 0.722E-15 0.160E-13   -.611E-15 -.555E-16 0.000E+00   -.265E-07 -.265E-07 0.477E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02287      0.02287      3.99473         0.000508      0.000508      0.000000
      0.01495      3.99629      0.00000         0.084192     -0.139624      0.000000
     -0.00398      4.05445      3.99473         0.015399      0.133949      0.000000
      3.99629      0.01495      0.00000        -0.139624      0.084192      0.000000
      4.05445     -0.00398      3.99473         0.133949      0.015399      0.000000
      4.02221      4.02221      0.00000        -0.043952     -0.043952      0.000000
      4.06757      4.06757      3.99473         0.060869      0.060869      0.000000
      1.03090      1.03090      0.00000         0.000000      0.000000      0.000000
      2.03892      2.03892      3.99473        -0.000508     -0.000508      0.000000
      2.04684      6.05496      0.00000        -0.084192      0.139624      0.000000
      2.06578      5.99681      3.99473        -0.015399     -0.133949      0.000000
      6.05496      2.04684      0.00000         0.139624     -0.084192      0.000000
      5.99681      2.06578      3.99473        -0.133949     -0.015399      0.000000
      6.02905      6.02905      0.00000         0.043952      0.043952      0.000000
      5.98369      5.98369      3.99473        -0.060869     -0.060869      0.000000
      2.10870     -0.04690      2.10092         0.007446     -0.007446      0.104499
      2.10870     -0.04690      5.88855         0.007446     -0.007446     -0.104499
      2.03625      4.04635      2.01454         0.024918     -0.051880     -0.027661
      2.03625      4.04635      5.97492         0.024918     -0.051880      0.027661
      6.00490      0.02555      2.01454         0.051880     -0.024918     -0.027661
      6.00490      0.02555      5.97493         0.051880     -0.024918      0.027661
      6.03349      4.01777      2.05514        -0.068275      0.068275      0.085456
      6.03349      4.01777      5.93433        -0.068275      0.068275     -0.085456
     -0.04690      2.10870      2.10092        -0.007446      0.007446      0.104499
     -0.04690      2.10870      5.88855        -0.007446      0.007446     -0.104499
      0.02555      6.00490      2.01454        -0.024918      0.051880     -0.027661
      0.02555      6.00490      5.97493        -0.024918      0.051880      0.027661
      4.04635      2.03625      2.01454        -0.051880      0.024918     -0.027661
      4.04635      2.03625      5.97492        -0.051880      0.024918      0.027661
      4.01777      6.03349      2.05514         0.068275     -0.068275      0.085456
      4.01777      6.03349      5.93433         0.068275     -0.068275     -0.085456
 -----------------------------------------------------------------------------------
    total drift:                               -0.000117     -0.000117     -0.000001
 d Force = 0.3492828E-01[ 0.298E-01, 0.401E-01]  d Energy = 0.3484956E-01 0.787E-04
 d Force = 0.2122128E-01[-0.251E-01, 0.676E-01]  d Ewald  = 0.2126497E-01-0.437E-04


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


    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    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.089431    0.089435

 NEB: Tangent
 ----------------------------------------------
      0.01151      0.01151      0.00000
      0.01417      0.04565      0.00000
      0.01308      0.03204      0.00000
      0.04565      0.01417      0.00000
      0.03204      0.01308      0.00000
      0.04112      0.04112      0.00000
      0.02119      0.02119      0.00000
     -0.69162     -0.69162      0.00000
      0.01151      0.01151      0.00000
      0.01417      0.04565      0.00000
      0.01308      0.03204      0.00000
      0.04565      0.01417      0.00000
      0.03204      0.01308      0.00000
      0.04112      0.04112      0.00000
      0.02118      0.02118      0.00000
      0.00716      0.00716      0.00000
      0.00716      0.00716      0.00000
      0.01845      0.04178      0.01183
      0.01845      0.04178     -0.01183
      0.04177      0.01844     -0.01183
      0.04177      0.01844      0.01183
      0.01614      0.01614      0.00000
      0.01614      0.01614      0.00000
      0.00716      0.00716      0.00000
      0.00716      0.00716      0.00000
      0.01844      0.04177     -0.01183
      0.01844      0.04177      0.01183
      0.04178      0.01845      0.01183
      0.04178      0.01845     -0.01183
      0.01614      0.01614      0.00000
      0.01614      0.01614      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000006    0.587236    0.000000
 NEB: distance to prev, next image, angle between     0.758267    0.758266  163.004355
 NEB: projections on to tangent (spring, REAL)    -0.000006   -0.000003

  FORCES: max atom, RMS     0.163044    0.105471
  FORCE total and by dimension    0.587236    0.139624
 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    0.22: real time    0.22
     LOOP+:  cpu time   32.01: real time   32.04
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.03: real time    4.03
       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    5.80: real time    5.80

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.6821087E-01  (-0.2223946E+00)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0005539 magnetization 

 Broyden mixing:
  rms(total) = 0.59905E-01    rms(broyden)= 0.59903E-01
  rms(prec ) = 0.16477E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.52545405
  -1/2 Hartree   DENC   =       -28.29821913
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50108860
  PAW double counting   =      1104.75015051     -114.58153265
  entropy T*S    EENTRO =        -0.04557563
  eigenvalues    EBANDS =       344.31565395
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53413937 eV

  energy without entropy =      -99.48856374  energy(sigma->0) =      -99.51894749


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




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


    POTLOK:  cpu time    1.13: real time    1.14
    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    0.49: real time    0.49
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.01: real time    6.01

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.2160345E-01  (-0.2668574E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0004168 magnetization 

 Broyden mixing:
  rms(total) = 0.20119E-01    rms(broyden)= 0.20119E-01
  rms(prec ) = 0.53192E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9807
  0.9807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.52545405
  -1/2 Hartree   DENC   =       -28.43363420
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.49797372
  PAW double counting   =      1104.78301420     -114.61608121
  entropy T*S    EENTRO =        -0.04637475
  eigenvalues    EBANDS =       344.47204158
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.51253592 eV

  energy without entropy =      -99.46616118  energy(sigma->0) =      -99.49707767


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




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


    POTLOK:  cpu time    1.16: real time    1.17
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.49: real time    4.49
       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    6.25: real time    6.25

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.1980669E-02  (-0.1593989E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0001323 magnetization 

 Broyden mixing:
  rms(total) = 0.10561E-01    rms(broyden)= 0.10561E-01
  rms(prec ) = 0.17826E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2948
  0.8318  1.7577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.52545405
  -1/2 Hartree   DENC   =       -28.35163209
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.49881082
  PAW double counting   =      1104.77361648     -114.60646493
  entropy T*S    EENTRO =        -0.04761750
  eigenvalues    EBANDS =       344.39388142
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.51055525 eV

  energy without entropy =      -99.46293776  energy(sigma->0) =      -99.49468275


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.65: 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    6.42: real time    6.43

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1362067E-03  (-0.2701140E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0000077 magnetization 

 Broyden mixing:
  rms(total) = 0.44897E-02    rms(broyden)= 0.44896E-02
  rms(prec ) = 0.78316E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2618
  1.9118  1.0039  0.8696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.52545405
  -1/2 Hartree   DENC   =       -28.34644716
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.49816386
  PAW double counting   =      1104.78540579     -114.61881856
  entropy T*S    EENTRO =        -0.04760712
  eigenvalues    EBANDS =       344.38873968
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.51041905 eV

  energy without entropy =      -99.46281193  energy(sigma->0) =      -99.49455001


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




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


    POTLOK:  cpu time    1.13: real time    1.13
    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
    --------------------------------------------
      LOOP:  cpu time    5.25: real time    5.25

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3752242E-05  (-0.2821532E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0000077 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.52545405
  -1/2 Hartree   DENC   =       -28.35357915
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.49766011
  PAW double counting   =      1104.79339320     -114.62709241
  entropy T*S    EENTRO =        -0.04768697
  eigenvalues    EBANDS =       344.39573046
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.51042280 eV

  energy without entropy =      -99.46273583  energy(sigma->0) =      -99.49452714


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6339       2 -72.8845       3 -72.3091       4 -72.8845       5 -72.3091
       6 -72.4327       7 -72.5164       8 -72.8308       9 -72.6339      10 -72.8845
      11 -72.3091      12 -72.8845      13 -72.3091      14 -72.4327      15 -72.5163
      16 -72.6254      17 -72.6254      18 -72.7451      19 -72.7451      20 -72.7451
      21 -72.7451      22 -72.6162      23 -72.6162      24 -72.6254      25 -72.6254
      26 -72.7451      27 -72.7451      28 -72.7451      29 -72.7451      30 -72.6162
      31 -72.6162
 
 
 
 E-fermi :   8.2339     XC(G=0): -10.1727     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      -3.2376      2.00000
      2      -1.1724      2.00000
      3      -0.9922      2.00000
      4      -0.9678      2.00000
      5      -0.9468      2.00000
      6      -0.7916      2.00000
      7      -0.6690      2.00000
      8       1.0483      2.00000
      9       1.1431      2.00000
     10       1.1856      2.00000
     11       1.2147      2.00000
     12       1.3153      2.00000
     13       1.3319      2.00000
     14       1.3322      2.00000
     15       1.3475      2.00000
     16       1.4063      2.00000
     17       1.5074      2.00000
     18       1.6187      2.00000
     19       2.1607      2.00000
     20       3.3911      2.00000
     21       3.4469      2.00000
     22       3.4692      2.00000
     23       3.5705      2.00000
     24       3.5762      2.00000
     25       3.6685      2.00000
     26       4.0452      2.00000
     27       4.1716      2.00000
     28       5.1712      2.00000
     29       5.1846      2.00000
     30       5.2025      2.00000
     31       6.4053      2.00000
     32       6.5848      2.00000
     33       6.6994      2.00000
     34       6.9952      2.00000
     35       7.0072      2.00000
     36       7.1560      2.00000
     37       7.1999      2.00000
     38       7.2162      2.00000
     39       7.2754      2.00000
     40       7.2777      2.00000
     41       7.3938      2.00000
     42       7.4353      2.00000
     43       7.5913      2.00005
     44       7.6055      2.00008
     45       7.6415      2.00023
     46       7.8343      2.01609
     47       8.2967      0.49646
     48       8.3135      0.38176
     49       8.3692      0.09716
     50       8.3803      0.05871
     51       8.5444     -0.05054
     52       9.0782      0.00000
     53       9.0811      0.00000
     54       9.1949      0.00000
     55       9.2548      0.00000
     56       9.3703      0.00000
     57       9.3707      0.00000
     58       9.3745      0.00000
     59       9.4020      0.00000
     60       9.4803      0.00000
     61       9.5632      0.00000
     62       9.5876      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
  8.444  -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   1.988   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
  0.000   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
  1.146  -0.564  -0.012   0.000  -0.012   0.001   0.000   0.001
 -0.564   0.477  -0.012   0.000  -0.012   0.002   0.000   0.002
 -0.012  -0.012   0.849   0.000   0.004  -0.164   0.000   0.000
  0.000   0.000   0.000   0.806   0.000   0.000  -0.161   0.000
 -0.012  -0.012   0.004   0.000   0.849   0.000   0.000  -0.164
  0.001   0.002  -0.164   0.000   0.000   0.040   0.000   0.000
  0.000   0.000   0.000  -0.161   0.000   0.000   0.040   0.000
  0.001   0.002   0.000   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  =       -99.510423 eV

  energy  without entropy=      -99.462736  energy(sigma->0) =      -99.494527
 
    CHARGE:  cpu time    0.43: real time    0.44
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.62: real time    1.62
    STRESS:  cpu time    2.06: real time    2.06
    FORCOR:  cpu time    1.37: real time    1.37
    FORHAR:  cpu time    0.54: 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    -751.37959  -751.37959  -747.77501    -9.49996     0.00000     0.00000
  Hartree    13.12292    13.12292     2.11072    -0.87603     0.00000     0.00000
  E(xc)    -266.52201  -266.52201  -266.87781     0.07176     0.00000     0.00000
  Local      -8.96479    -8.96479    -0.75118    10.50955     0.00000     0.00000
  n-local   564.14856   564.14858   568.29725    -1.39011     0.00000     0.00000
  augment   -26.66797   -26.66797   -26.69756     0.05183     0.00000     0.00000
  Kinetic   487.55285   487.55277   484.11084     2.92277     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.96064     4.96064     6.08793     1.78980     0.00000     0.00000
  in kB      15.58460    15.58460    19.12617     5.62294     0.00000     0.00000
  external pressure =       16.77 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
 -----------------------------------------------------------------------------------------------
   -.557E+00 -.557E+00 0.284E-07   0.475E+00 0.475E+00 -.644E-14   0.923E-01 0.923E-01 0.000E+00   0.625E-02 0.625E-02 -.473E-13
   -.769E+01 0.523E+00 -.251E-07   0.714E+01 -.124E+01 0.205E-14   0.572E+00 0.627E+00 0.000E+00   0.554E-02 -.323E-02 0.240E-13
   -.525E+01 0.380E+00 -.661E-08   0.486E+01 -.258E+00 0.555E-16   0.364E+00 -.131E+00 0.000E+00   0.474E-02 -.676E-02 -.440E-13
   0.523E+00 -.769E+01 -.251E-07   -.124E+01 0.714E+01 0.505E-14   0.627E+00 0.572E+00 0.000E+00   -.323E-02 0.554E-02 0.150E-12
   0.380E+00 -.525E+01 -.661E-08   -.258E+00 0.486E+01 -.205E-14   -.131E+00 0.364E+00 0.000E+00   -.676E-02 0.474E-02 -.151E-12
   0.591E+01 0.591E+01 -.114E-06   -.650E+01 -.650E+01 -.888E-15   0.620E+00 0.620E+00 0.000E+00   -.616E-02 -.616E-02 0.619E-13
   0.695E+01 0.695E+01 0.180E-08   -.534E+01 -.534E+01 -.999E-15   -.161E+01 -.161E+01 0.000E+00   -.356E-02 -.356E-02 -.949E-13
   0.331E-04 0.331E-04 0.400E-07   -.408E-06 -.408E-06 0.377E-14   0.000E+00 -.212E-21 0.000E+00   -.418E-05 -.418E-05 0.567E-13
   0.557E+00 0.557E+00 -.821E-07   -.475E+00 -.475E+00 0.278E-15   -.923E-01 -.923E-01 0.000E+00   -.625E-02 -.625E-02 -.704E-13
   0.769E+01 -.524E+00 -.736E-07   -.714E+01 0.124E+01 0.833E-15   -.572E+00 -.627E+00 0.000E+00   -.555E-02 0.324E-02 0.132E-12
   0.525E+01 -.380E+00 0.339E-07   -.486E+01 0.258E+00 0.944E-15   -.364E+00 0.131E+00 0.000E+00   -.474E-02 0.676E-02 -.146E-12
   -.524E+00 0.769E+01 -.736E-07   0.124E+01 -.714E+01 0.200E-14   -.627E+00 -.572E+00 0.000E+00   0.324E-02 -.555E-02 -.288E-13
   -.380E+00 0.525E+01 0.339E-07   0.258E+00 -.486E+01 0.377E-14   0.131E+00 -.364E+00 0.000E+00   0.676E-02 -.474E-02 0.229E-13
   -.591E+01 -.591E+01 -.309E-07   0.650E+01 0.650E+01 -.366E-14   -.620E+00 -.620E+00 0.000E+00   0.617E-02 0.617E-02 0.117E-12
   -.695E+01 -.695E+01 0.182E-09   0.534E+01 0.534E+01 -.222E-15   0.161E+01 0.161E+01 0.000E+00   0.357E-02 0.357E-02 -.137E-12
   0.699E+01 -.699E+01 0.916E+01   -.608E+01 0.608E+01 -.902E+01   -.934E+00 0.934E+00 -.118E+00   -.447E-02 0.446E-02 0.662E-02
   0.699E+01 -.699E+01 -.916E+01   -.608E+01 0.608E+01 0.902E+01   -.934E+00 0.934E+00 0.118E+00   -.447E-02 0.446E-02 -.662E-02
   0.128E+01 0.748E+01 0.116E+02   -.905E+00 -.726E+01 -.112E+02   -.343E+00 -.255E+00 -.414E+00   -.588E-02 -.424E-02 0.402E-02
   0.128E+01 0.748E+01 -.116E+02   -.905E+00 -.726E+01 0.112E+02   -.343E+00 -.255E+00 0.414E+00   -.588E-02 -.424E-02 -.402E-02
   -.748E+01 -.128E+01 0.116E+02   0.726E+01 0.905E+00 -.112E+02   0.255E+00 0.343E+00 -.414E+00   0.424E-02 0.588E-02 0.402E-02
   -.748E+01 -.128E+01 -.116E+02   0.726E+01 0.905E+00 0.112E+02   0.255E+00 0.343E+00 0.414E+00   0.424E-02 0.588E-02 -.402E-02
   -.142E-01 0.141E-01 0.115E+02   0.220E+00 -.220E+00 -.984E+01   -.223E+00 0.223E+00 -.164E+01   0.570E-02 -.569E-02 0.554E-02
   -.142E-01 0.141E-01 -.115E+02   0.220E+00 -.220E+00 0.984E+01   -.223E+00 0.223E+00 0.164E+01   0.570E-02 -.569E-02 -.554E-02
   -.699E+01 0.699E+01 0.916E+01   0.608E+01 -.608E+01 -.902E+01   0.934E+00 -.934E+00 -.118E+00   0.446E-02 -.447E-02 0.662E-02
   -.699E+01 0.699E+01 -.916E+01   0.608E+01 -.608E+01 0.902E+01   0.934E+00 -.934E+00 0.118E+00   0.446E-02 -.447E-02 -.662E-02
   -.128E+01 -.748E+01 0.116E+02   0.905E+00 0.726E+01 -.112E+02   0.343E+00 0.255E+00 -.414E+00   0.588E-02 0.424E-02 0.402E-02
   -.128E+01 -.748E+01 -.116E+02   0.905E+00 0.726E+01 0.112E+02   0.343E+00 0.255E+00 0.414E+00   0.588E-02 0.424E-02 -.402E-02
   0.748E+01 0.128E+01 0.116E+02   -.726E+01 -.905E+00 -.112E+02   -.255E+00 -.343E+00 -.414E+00   -.424E-02 -.588E-02 0.402E-02
   0.748E+01 0.128E+01 -.116E+02   -.726E+01 -.905E+00 0.112E+02   -.255E+00 -.343E+00 0.414E+00   -.424E-02 -.588E-02 -.402E-02
   0.141E-01 -.142E-01 0.115E+02   -.220E+00 0.220E+00 -.984E+01   0.223E+00 -.223E+00 -.164E+01   -.569E-02 0.570E-02 0.554E-02
   0.141E-01 -.142E-01 -.115E+02   -.220E+00 0.220E+00 0.984E+01   0.223E+00 -.223E+00 0.164E+01   -.569E-02 0.570E-02 -.554E-02
 -----------------------------------------------------------------------------------------------
   -.161E-03 -.161E-03 -.132E-05   -.303E-14 0.111E-13 0.711E-14   0.389E-15 -.167E-15 -.222E-15   0.231E-06 0.231E-06 -.128E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02258      0.02258      3.99473         0.016176      0.016176      0.000000
      0.03152      3.96702      0.00000         0.027088     -0.097657      0.000000
     -0.00295      4.08153      3.99473        -0.016149     -0.016103      0.000000
      3.96702      0.03152      0.00000        -0.097657      0.027088      0.000000
      4.08153     -0.00295      3.99473        -0.016103     -0.016149      0.000000
      4.01182      4.01182      0.00000         0.023495      0.023495      0.000000
      4.08172      4.08172      3.99473        -0.001937     -0.001937      0.000000
      1.03090      1.03090      0.00000         0.000000      0.000000      0.000000
      2.03921      2.03921      3.99473        -0.016176     -0.016176      0.000000
      2.03028      6.08424      0.00000        -0.027088      0.097657      0.000000
      2.06475      5.96973      3.99473         0.016149      0.016103      0.000000
      6.08424      2.03028      0.00000         0.097657     -0.027088      0.000000
      5.96973      2.06475      3.99473         0.016103      0.016149      0.000000
      6.03943      6.03943      0.00000        -0.023495     -0.023495      0.000000
      5.96954      5.96954      3.99473         0.001937      0.001937      0.000000
      2.11334     -0.05155      2.12303        -0.021786      0.021786      0.032943
      2.11334     -0.05155      5.86644        -0.021786      0.021786     -0.032943
      2.04081      4.03646      2.00845         0.025151     -0.040306     -0.015003
      2.04081      4.03646      5.98101         0.025151     -0.040306      0.015003
      6.01480      0.02098      2.00845         0.040306     -0.025151     -0.015003
      6.01480      0.02098      5.98101         0.040306     -0.025151      0.015003
      6.02139      4.02987      2.07460        -0.011619      0.011619      0.001523
      6.02139      4.02987      5.91486        -0.011619      0.011619     -0.001523
     -0.05155      2.11334      2.12303         0.021786     -0.021786      0.032943
     -0.05155      2.11334      5.86644         0.021786     -0.021786     -0.032943
      0.02098      6.01480      2.00845        -0.025151      0.040306     -0.015003
      0.02098      6.01480      5.98101        -0.025151      0.040306      0.015003
      4.03646      2.04081      2.00845        -0.040306      0.025151     -0.015003
      4.03646      2.04081      5.98101        -0.040306      0.025151      0.015003
      4.02987      6.02139      2.07460         0.011619     -0.011619      0.001523
      4.02987      6.02139      5.91486         0.011619     -0.011619     -0.001523
 -----------------------------------------------------------------------------------
    total drift:                               -0.000161     -0.000161     -0.000001
 d Force = 0.4470680E-01[ 0.185E-01, 0.709E-01]  d Energy = 0.4452738E-01 0.179E-03
 d Force = 0.1011233E+00[-0.143E+00, 0.346E+00]  d Ewald  = 0.1021887E+00-0.107E-02


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


    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    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.086477    0.086481

 NEB: Tangent
 ----------------------------------------------
      0.00413      0.00413      0.00000
      0.02539      0.04559      0.00000
      0.00542      0.03969      0.00000
      0.04559      0.02539      0.00000
      0.03969      0.00542      0.00000
      0.04103      0.04103      0.00000
      0.02068      0.02068      0.00000
     -0.69108     -0.69108      0.00000
      0.00413      0.00413      0.00000
      0.02539      0.04559      0.00000
      0.00542      0.03968      0.00000
      0.04559      0.02539      0.00000
      0.03968      0.00542      0.00000
      0.04103      0.04103      0.00000
      0.02067      0.02067      0.00000
      0.00829      0.00830      0.00000
      0.00829      0.00830      0.00000
      0.01701      0.04181      0.00734
      0.01701      0.04181     -0.00734
      0.04180      0.01701     -0.00733
      0.04180      0.01701      0.00733
      0.01471      0.01470      0.00000
      0.01471      0.01470      0.00000
      0.00830      0.00829      0.00000
      0.00830      0.00829      0.00000
      0.01701      0.04180     -0.00733
      0.01701      0.04180      0.00733
      0.04181      0.01701      0.00734
      0.04181      0.01701     -0.00734
      0.01470      0.01471      0.00000
      0.01470      0.01471      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000005    0.274805    0.000000
 NEB: distance to prev, next image, angle between     0.772318    0.772317  158.087255
 NEB: projections on to tangent (spring, REAL)    -0.000005   -0.000001

  FORCES: max atom, RMS     0.101344    0.049356
  FORCE total and by dimension    0.274805    0.097657
 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    0.21
     LOOP+:  cpu time   37.91: real time   37.93
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.20: real time    1.20
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.11: real time    4.12
       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    5.91: real time    5.92

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.6569403E-02  (-0.9079998E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0002775 magnetization 

 Broyden mixing:
  rms(total) = 0.13896E-01    rms(broyden)= 0.13896E-01
  rms(prec ) = 0.35735E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.69473507
  -1/2 Hartree   DENC   =       -28.23798214
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50308893
  PAW double counting   =      1104.79967117     -114.63358244
  entropy T*S    EENTRO =        -0.04329557
  eigenvalues    EBANDS =       344.44409829
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.51698845 eV

  energy without entropy =      -99.47369288  energy(sigma->0) =      -99.50255659


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




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


    POTLOK:  cpu time    1.18: real time    1.18
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.26: real time    4.26
       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    6.05: real time    6.05

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.1152869E-02  (-0.1110278E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0002071 magnetization 

 Broyden mixing:
  rms(total) = 0.40139E-02    rms(broyden)= 0.40138E-02
  rms(prec ) = 0.85094E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0375
  1.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.69473507
  -1/2 Hartree   DENC   =       -28.24864815
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50214902
  PAW double counting   =      1104.80681585     -114.64104092
  entropy T*S    EENTRO =        -0.04542641
  eigenvalues    EBANDS =       344.45742189
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.51583558 eV

  energy without entropy =      -99.47040917  energy(sigma->0) =      -99.50069345


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




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


    POTLOK:  cpu time    1.17: real time    1.17
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.58: real time    4.58
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.82: real time    5.82

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.4908683E-04  (-0.4263275E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0002071 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2250.69473507
  -1/2 Hartree   DENC   =       -28.23910512
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.50207221
  PAW double counting   =      1104.80714273     -114.64136646
  entropy T*S    EENTRO =        -0.04540235
  eigenvalues    EBANDS =       344.44782574
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.51578650 eV

  energy without entropy =      -99.47038415  energy(sigma->0) =      -99.50065238


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6306       2 -72.8846       3 -72.3110       4 -72.8846       5 -72.3110
       6 -72.4349       7 -72.5087       8 -72.8259       9 -72.6307      10 -72.8846
      11 -72.3110      12 -72.8846      13 -72.3110      14 -72.4349      15 -72.5087
      16 -72.6222      17 -72.6222      18 -72.7471      19 -72.7471      20 -72.7470
      21 -72.7470      22 -72.6144      23 -72.6144      24 -72.6222      25 -72.6222
      26 -72.7470      27 -72.7470      28 -72.7471      29 -72.7471      30 -72.6144
      31 -72.6144
 
 
 
 E-fermi :   8.2350     XC(G=0): -10.1729     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      -3.2368      2.00000
      2      -1.1703      2.00000
      3      -0.9903      2.00000
      4      -0.9581      2.00000
      5      -0.9499      2.00000
      6      -0.7923      2.00000
      7      -0.6728      2.00000
      8       1.0540      2.00000
      9       1.1422      2.00000
     10       1.1847      2.00000
     11       1.2263      2.00000
     12       1.3150      2.00000
     13       1.3315      2.00000
     14       1.3355      2.00000
     15       1.3430      2.00000
     16       1.4159      2.00000
     17       1.4996      2.00000
     18       1.6168      2.00000
     19       2.1567      2.00000
     20       3.3925      2.00000
     21       3.4509      2.00000
     22       3.4704      2.00000
     23       3.5714      2.00000
     24       3.5775      2.00000
     25       3.6690      2.00000
     26       4.0436      2.00000
     27       4.1683      2.00000
     28       5.1735      2.00000
     29       5.1817      2.00000
     30       5.2030      2.00000
     31       6.4049      2.00000
     32       6.5864      2.00000
     33       6.6982      2.00000
     34       6.9987      2.00000
     35       7.0083      2.00000
     36       7.1570      2.00000
     37       7.2142      2.00000
     38       7.2281      2.00000
     39       7.2709      2.00000
     40       7.2767      2.00000
     41       7.3893      2.00000
     42       7.4285      2.00000
     43       7.5875      2.00005
     44       7.5994      2.00007
     45       7.6443      2.00024
     46       7.8332      2.01552
     47       8.3017      0.46887
     48       8.3047      0.44861
     49       8.3795      0.06504
     50       8.3831      0.05375
     51       8.5420     -0.05214
     52       9.0783      0.00000
     53       9.0847      0.00000
     54       9.1978      0.00000
     55       9.2563      0.00000
     56       9.3704      0.00000
     57       9.3714      0.00000
     58       9.3863      0.00000
     59       9.3911      0.00000
     60       9.4810      0.00000
     61       9.5605      0.00000
     62       9.5869      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
  8.444  -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   1.988   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
  0.000   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  -0.572  -0.012   0.000  -0.012   0.001   0.000   0.001
 -0.572   0.487  -0.011   0.000  -0.011   0.002   0.000   0.002
 -0.012  -0.011   0.849   0.000   0.005  -0.164   0.000   0.000
  0.000   0.000   0.000   0.807   0.000   0.000  -0.161   0.000
 -0.012  -0.011   0.005   0.000   0.849   0.000   0.000  -0.164
  0.001   0.002  -0.164   0.000   0.000   0.039   0.000   0.000
  0.000   0.000   0.000  -0.161   0.000   0.000   0.040   0.000
  0.001   0.002   0.000   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  =       -99.515786 eV

  energy  without entropy=      -99.470384  energy(sigma->0) =      -99.500652
 
    CHARGE:  cpu time    0.53: real time    0.53
    FORLOC:  cpu time    0.28: real time    0.28
    FORNL :  cpu time    1.65: real time    1.65
    STRESS:  cpu time    2.11: real time    2.11
    FORCOR:  cpu time    1.33: real time    1.33
    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    -751.16668  -751.16668  -748.37008    -9.52222     0.00000     0.00000
  Hartree    13.25901    13.25901     1.72734    -1.04404     0.00000     0.00000
  E(xc)    -266.52195  -266.52195  -266.86734     0.06655     0.00000     0.00000
  Local      -9.37725    -9.37725     0.35882    10.70810     0.00000     0.00000
  n-local   564.22862   564.22862   568.22359    -1.33047     0.00000     0.00000
  augment   -26.67604   -26.67604   -26.69486     0.04744     0.00000     0.00000
  Kinetic   487.44728   487.44727   484.22735     2.98433     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.86368     4.86368     6.27552     1.90969     0.00000     0.00000
  in kB      15.27997    15.27997    19.71549     5.99958     0.00000     0.00000
  external pressure =       16.76 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
 -----------------------------------------------------------------------------------------------
   -.399E+00 -.399E+00 0.263E-07   0.363E+00 0.363E+00 0.328E-14   0.585E-01 0.585E-01 0.000E+00   0.551E-03 0.551E-03 0.618E-14
   -.762E+01 0.144E+00 -.337E-07   0.711E+01 -.100E+01 -.278E-15   0.539E+00 0.771E+00 0.000E+00   -.276E-02 0.167E-02 0.115E-12
   -.534E+01 0.280E+00 -.784E-08   0.495E+01 -.168E+00 -.289E-14   0.383E+00 -.136E+00 0.000E+00   -.195E-02 -.165E-02 -.187E-14
   0.144E+00 -.762E+01 -.337E-07   -.100E+01 0.711E+01 0.444E-15   0.771E+00 0.539E+00 0.000E+00   0.167E-02 -.276E-02 -.439E-13
   0.280E+00 -.534E+01 -.784E-08   -.168E+00 0.495E+01 0.555E-15   -.136E+00 0.383E+00 0.000E+00   -.165E-02 -.195E-02 0.991E-13
   0.583E+01 0.583E+01 -.102E-06   -.642E+01 -.642E+01 -.555E-15   0.622E+00 0.622E+00 0.000E+00   0.229E-02 0.229E-02 0.189E-12
   0.712E+01 0.712E+01 0.225E-08   -.545E+01 -.545E+01 -.666E-15   -.165E+01 -.165E+01 0.000E+00   -.881E-03 -.881E-03 -.220E-13
   0.356E-04 0.356E-04 0.404E-07   0.743E-06 0.743E-06 -.544E-14   0.424E-21 -.847E-21 0.000E+00   -.299E-05 -.299E-05 0.525E-13
   0.399E+00 0.399E+00 -.750E-07   -.363E+00 -.363E+00 0.600E-14   -.585E-01 -.585E-01 0.000E+00   -.553E-03 -.553E-03 0.161E-14
   0.762E+01 -.144E+00 -.100E-06   -.711E+01 0.100E+01 -.444E-15   -.539E+00 -.771E+00 0.000E+00   0.276E-02 -.166E-02 -.325E-13
   0.534E+01 -.280E+00 0.346E-07   -.495E+01 0.168E+00 -.722E-15   -.383E+00 0.136E+00 0.000E+00   0.195E-02 0.165E-02 0.704E-13
   -.144E+00 0.762E+01 -.100E-06   0.100E+01 -.711E+01 -.483E-14   -.771E+00 -.539E+00 0.000E+00   -.166E-02 0.276E-02 0.321E-12
   -.280E+00 0.534E+01 0.346E-07   0.168E+00 -.495E+01 -.722E-15   0.136E+00 -.383E+00 0.000E+00   0.165E-02 0.195E-02 -.146E-12
   -.583E+01 -.583E+01 -.437E-07   0.642E+01 0.642E+01 0.128E-14   -.622E+00 -.622E+00 0.000E+00   -.229E-02 -.229E-02 -.108E-12
   -.712E+01 -.712E+01 -.618E-08   0.545E+01 0.545E+01 0.777E-15   0.165E+01 0.165E+01 0.000E+00   0.883E-03 0.883E-03 0.187E-12
   0.686E+01 -.686E+01 0.924E+01   -.596E+01 0.596E+01 -.905E+01   -.928E+00 0.928E+00 -.169E+00   -.341E-02 0.340E-02 -.341E-02
   0.686E+01 -.686E+01 -.924E+01   -.596E+01 0.596E+01 0.905E+01   -.928E+00 0.928E+00 0.169E+00   -.341E-02 0.340E-02 0.341E-02
   0.141E+01 0.719E+01 0.117E+02   -.101E+01 -.704E+01 -.113E+02   -.378E+00 -.182E+00 -.399E+00   0.912E-03 0.172E-03 -.131E-02
   0.141E+01 0.719E+01 -.117E+02   -.101E+01 -.704E+01 0.113E+02   -.378E+00 -.182E+00 0.399E+00   0.912E-03 0.172E-03 0.131E-02
   -.719E+01 -.141E+01 0.117E+02   0.704E+01 0.101E+01 -.113E+02   0.182E+00 0.378E+00 -.399E+00   -.169E-03 -.914E-03 -.131E-02
   -.719E+01 -.141E+01 -.117E+02   0.704E+01 0.101E+01 0.113E+02   0.182E+00 0.378E+00 0.399E+00   -.169E-03 -.914E-03 0.131E-02
   -.164E+00 0.164E+00 0.117E+02   0.333E+00 -.332E+00 -.101E+02   -.176E+00 0.176E+00 -.169E+01   0.261E-03 -.259E-03 -.362E-02
   -.164E+00 0.164E+00 -.117E+02   0.333E+00 -.332E+00 0.101E+02   -.176E+00 0.176E+00 0.169E+01   0.261E-03 -.259E-03 0.362E-02
   -.686E+01 0.686E+01 0.924E+01   0.596E+01 -.596E+01 -.905E+01   0.928E+00 -.928E+00 -.169E+00   0.340E-02 -.341E-02 -.341E-02
   -.686E+01 0.686E+01 -.924E+01   0.596E+01 -.596E+01 0.905E+01   0.928E+00 -.928E+00 0.169E+00   0.340E-02 -.341E-02 0.341E-02
   -.141E+01 -.719E+01 0.117E+02   0.101E+01 0.704E+01 -.113E+02   0.378E+00 0.182E+00 -.399E+00   -.914E-03 -.169E-03 -.131E-02
   -.141E+01 -.719E+01 -.117E+02   0.101E+01 0.704E+01 0.113E+02   0.378E+00 0.182E+00 0.399E+00   -.914E-03 -.169E-03 0.131E-02
   0.719E+01 0.141E+01 0.117E+02   -.704E+01 -.101E+01 -.113E+02   -.182E+00 -.378E+00 -.399E+00   0.172E-03 0.912E-03 -.131E-02
   0.719E+01 0.141E+01 -.117E+02   -.704E+01 -.101E+01 0.113E+02   -.182E+00 -.378E+00 0.399E+00   0.172E-03 0.912E-03 0.131E-02
   0.164E+00 -.164E+00 0.117E+02   -.332E+00 0.333E+00 -.101E+02   0.176E+00 -.176E+00 -.169E+01   -.259E-03 0.261E-03 -.362E-02
   0.164E+00 -.164E+00 -.117E+02   -.332E+00 0.333E+00 0.101E+02   0.176E+00 -.176E+00 0.169E+01   -.259E-03 0.261E-03 0.362E-02
 -----------------------------------------------------------------------------------------------
   -.175E-03 -.175E-03 -.137E-05   0.439E-14 -.933E-14 -.533E-14   0.111E-15 0.278E-15 0.444E-15   0.352E-06 0.352E-06 -.626E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02342      0.02342      3.99473         0.023114      0.023114      0.000000
      0.03460      3.95882      0.00000         0.024840     -0.085057      0.000000
     -0.00379      4.08330      3.99473        -0.011452     -0.025867      0.000000
      3.95882      0.03460      0.00000        -0.085057      0.024840      0.000000
      4.08330     -0.00379      3.99473        -0.025867     -0.011452      0.000000
      4.01204      4.01204      0.00000         0.030648      0.030648      0.000000
      4.08305      4.08305      3.99473         0.009340      0.009340      0.000000
      1.03090      1.03090      0.00000         0.000000      0.000000      0.000000
      2.03837      2.03837      3.99473        -0.023114     -0.023114      0.000000
      2.02720      6.09244      0.00000        -0.024840      0.085057      0.000000
      2.06559      5.96796      3.99473         0.011452      0.025867      0.000000
      6.09244      2.02720      0.00000         0.085057     -0.024840      0.000000
      5.96796      2.06559      3.99473         0.025867      0.011452      0.000000
      6.03922      6.03922      0.00000        -0.030648     -0.030648      0.000000
      5.96821      5.96821      3.99473        -0.009340     -0.009340      0.000000
      2.11271     -0.05091      2.12701        -0.029143      0.029143      0.019580
      2.11271     -0.05091      5.86245        -0.029143      0.029143     -0.019580
      2.04261      4.03332      2.00702         0.016532     -0.032962     -0.012033
      2.04261      4.03332      5.98244         0.016532     -0.032962      0.012033
      6.01794      0.01918      2.00702         0.032962     -0.016532     -0.012033
      6.01794      0.01918      5.98244         0.032962     -0.016532      0.012033
      6.01962      4.03163      2.07665        -0.007570      0.007570     -0.000738
      6.01962      4.03163      5.91281        -0.007570      0.007570      0.000738
     -0.05091      2.11271      2.12701         0.029143     -0.029143      0.019580
     -0.05091      2.11271      5.86245         0.029143     -0.029143     -0.019580
      0.01918      6.01794      2.00702        -0.016532      0.032962     -0.012033
      0.01918      6.01794      5.98244        -0.016532      0.032962      0.012033
      4.03332      2.04261      2.00702        -0.032962      0.016532     -0.012033
      4.03332      2.04261      5.98244        -0.032962      0.016532      0.012033
      4.03163      6.01962      2.07665         0.007570     -0.007570     -0.000738
      4.03163      6.01962      5.91281         0.007570     -0.007570      0.000738
 -----------------------------------------------------------------------------------
    total drift:                               -0.000175     -0.000175     -0.000001
 d Force = 0.5386990E-02[ 0.487E-02, 0.590E-02]  d Energy = 0.5363695E-02 0.233E-04
 d Force = 0.1692660E+00[ 0.159E+00, 0.179E+00]  d Ewald  = 0.1692810E+00-0.150E-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    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.089038    0.089042

 NEB: Tangent
 ----------------------------------------------
      0.00181      0.00181      0.00000
      0.02887      0.04396      0.00000
      0.00289      0.04165      0.00000
      0.04396      0.02887      0.00000
      0.04165      0.00289      0.00000
      0.04016      0.04016      0.00000
      0.02154      0.02154      0.00000
     -0.69087     -0.69087      0.00000
      0.00181      0.00181      0.00000
      0.02888      0.04396      0.00000
      0.00290      0.04165      0.00000
      0.04396      0.02888      0.00000
      0.04165      0.00290      0.00000
      0.04016      0.04016      0.00000
      0.02154      0.02154      0.00000
      0.00833      0.00833      0.00000
      0.00833      0.00833      0.00000
      0.01719      0.04207      0.00543
      0.01719      0.04207     -0.00543
      0.04206      0.01719     -0.00543
      0.04206      0.01719      0.00543
      0.01469      0.01469      0.00000
      0.01469      0.01469      0.00000
      0.00833      0.00833      0.00000
      0.00833      0.00833      0.00000
      0.01719      0.04206     -0.00543
      0.01719      0.04206      0.00543
      0.04207      0.01719      0.00543
      0.04207      0.01719     -0.00543
      0.01469      0.01469      0.00000
      0.01469      0.01469      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000004    0.248348    0.000000
 NEB: distance to prev, next image, angle between     0.776145    0.776144  157.950786
 NEB: projections on to tangent (spring, REAL)    -0.000004    0.000000

  FORCES: max atom, RMS     0.088610    0.044605
  FORCE total and by dimension    0.248348    0.085057
 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    0.22: 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    1.20: real time    1.20
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.85: real time    3.85
       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    5.65: real time    5.65

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.1577934E-01  (-0.3529514E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0007267 magnetization 

 Broyden mixing:
  rms(total) = 0.29715E-01    rms(broyden)= 0.29714E-01
  rms(prec ) = 0.78554E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.13948210
  -1/2 Hartree   DENC   =       -27.88589214
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51286375
  PAW double counting   =      1104.80909531     -114.64338921
  entropy T*S    EENTRO =        -0.02606971
  eigenvalues    EBANDS =       344.51506043
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53161492 eV

  energy without entropy =      -99.50554522  energy(sigma->0) =      -99.52292502


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




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


    POTLOK:  cpu time    1.14: real time    1.14
    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    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.84: real time    5.84

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.6049199E-02  (-0.3529129E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0005618 magnetization 

 Broyden mixing:
  rms(total) = 0.77210E-02    rms(broyden)= 0.77209E-02
  rms(prec ) = 0.16754E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0722
  1.0722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.13948210
  -1/2 Hartree   DENC   =       -27.90540344
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51075627
  PAW double counting   =      1104.81824462     -114.65297689
  entropy T*S    EENTRO =        -0.03541350
  eigenvalues    EBANDS =       344.54829562
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.52556572 eV

  energy without entropy =      -99.49015223  energy(sigma->0) =      -99.51376122


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    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    0.50: real time    0.50
    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) : 0.1817115E-03  (-0.1966963E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0005143 magnetization 

 Broyden mixing:
  rms(total) = 0.42695E-02    rms(broyden)= 0.42695E-02
  rms(prec ) = 0.70778E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3626
  0.9335  1.7916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.13948210
  -1/2 Hartree   DENC   =       -27.89055797
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51059851
  PAW double counting   =      1104.81802972     -114.65275097
  entropy T*S    EENTRO =        -0.03545735
  eigenvalues    EBANDS =       344.53350693
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.52538401 eV

  energy without entropy =      -99.48992666  energy(sigma->0) =      -99.51356490


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




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


    POTLOK:  cpu time    1.16: real time    1.17
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.92: real time    3.92
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.15: real time    5.16

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2803137E-04  (-0.2760231E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0005143 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.13948210
  -1/2 Hartree   DENC   =       -27.89020244
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51029977
  PAW double counting   =      1104.82077574     -114.65561659
  entropy T*S    EENTRO =        -0.03550942
  eigenvalues    EBANDS =       344.53305235
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.52535598 eV

  energy without entropy =      -99.48984657  energy(sigma->0) =      -99.51351951


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6194       2 -72.8810       3 -72.3126       4 -72.8810       5 -72.3126
       6 -72.4422       7 -72.5031       8 -72.8273       9 -72.6195      10 -72.8810
      11 -72.3126      12 -72.8810      13 -72.3126      14 -72.4422      15 -72.5031
      16 -72.6154      17 -72.6154      18 -72.7493      19 -72.7493      20 -72.7492
      21 -72.7492      22 -72.6166      23 -72.6166      24 -72.6154      25 -72.6154
      26 -72.7492      27 -72.7492      28 -72.7493      29 -72.7493      30 -72.6166
      31 -72.6166
 
 
 
 E-fermi :   8.2338     XC(G=0): -10.1733     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      -3.2348      2.00000
      2      -1.1680      2.00000
      3      -0.9867      2.00000
      4      -0.9651      2.00000
      5      -0.9333      2.00000
      6      -0.7932      2.00000
      7      -0.6749      2.00000
      8       1.0646      2.00000
      9       1.1357      2.00000
     10       1.1822      2.00000
     11       1.2526      2.00000
     12       1.3102      2.00000
     13       1.3264      2.00000
     14       1.3320      2.00000
     15       1.3421      2.00000
     16       1.4418      2.00000
     17       1.4884      2.00000
     18       1.6069      2.00000
     19       2.1552      2.00000
     20       3.3928      2.00000
     21       3.4581      2.00000
     22       3.4724      2.00000
     23       3.5715      2.00000
     24       3.5805      2.00000
     25       3.6693      2.00000
     26       4.0388      2.00000
     27       4.1614      2.00000
     28       5.1769      2.00000
     29       5.1787      2.00000
     30       5.2053      2.00000
     31       6.4049      2.00000
     32       6.5900      2.00000
     33       6.6967      2.00000
     34       7.0024      2.00000
     35       7.0084      2.00000
     36       7.1580      2.00000
     37       7.2420      2.00000
     38       7.2534      2.00000
     39       7.2545      2.00000
     40       7.2809      2.00000
     41       7.3714      2.00000
     42       7.4208      2.00000
     43       7.5804      2.00004
     44       7.5935      2.00006
     45       7.6538      2.00032
     46       7.8303      2.01511
     47       8.2820      0.60511
     48       8.3092      0.40912
     49       8.3894      0.03145
     50       8.4068     -0.00972
     51       8.5422     -0.05149
     52       9.0755      0.00000
     53       9.0941      0.00000
     54       9.2013      0.00000
     55       9.2581      0.00000
     56       9.3693      0.00000
     57       9.3738      0.00000
     58       9.3768      0.00000
     59       9.4111      0.00000
     60       9.4829      0.00000
     61       9.5565      0.00000
     62       9.5792      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
  8.444  -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   1.988   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
  0.000   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  -0.570  -0.010   0.000  -0.010   0.000   0.000   0.000
 -0.570   0.484  -0.013   0.000  -0.013   0.003   0.000   0.003
 -0.010  -0.013   0.852   0.000   0.009  -0.165   0.000  -0.001
  0.000   0.000   0.000   0.810   0.000   0.000  -0.163   0.000
 -0.010  -0.013   0.009   0.000   0.852  -0.001   0.000  -0.165
  0.000   0.003  -0.165   0.000  -0.001   0.040   0.000   0.000
  0.000   0.000   0.000  -0.163   0.000   0.000   0.040   0.000
  0.000   0.003  -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  =       -99.525356 eV

  energy  without entropy=      -99.489847  energy(sigma->0) =      -99.513520
 
    CHARGE:  cpu time    0.51: real time    0.51
    FORLOC:  cpu time    0.28: real time    0.28
    FORNL :  cpu time    1.63: real time    1.63
    STRESS:  cpu time    2.01: real time    2.01
    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    -750.89004  -750.89004  -749.36808    -9.68587     0.00000     0.00000
  Hartree    13.39111    13.39111     1.12123    -1.53006     0.00000     0.00000
  E(xc)    -266.52378  -266.52378  -266.84357     0.05377     0.00000     0.00000
  Local      -9.97282    -9.97282     2.34018    11.40297     0.00000     0.00000
  n-local   564.42798   564.42798   568.00579    -1.18548     0.00000     0.00000
  augment   -26.69703   -26.69703   -26.67896     0.03569     0.00000     0.00000
  Kinetic   487.23576   487.23576   484.46440     3.17150     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.64186     4.64186     6.71167     2.26251     0.00000     0.00000
  in kB      14.58310    14.58310    21.08572     7.10803     0.00000     0.00000
  external pressure =       16.75 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
 -----------------------------------------------------------------------------------------------
   0.916E-01 0.916E-01 0.405E-07   -.369E-01 -.369E-01 -.777E-15   -.407E-01 -.407E-01 0.000E+00   0.267E-02 0.267E-02 0.747E-13
   -.755E+01 -.707E+00 -.557E-07   0.708E+01 -.403E+00 -.444E-14   0.495E+00 0.106E+01 0.000E+00   0.165E-02 -.125E-02 -.147E-12
   -.555E+01 -.123E+00 -.968E-08   0.512E+01 0.183E+00 -.666E-15   0.432E+00 -.808E-01 0.000E+00   0.209E-02 -.306E-02 0.115E-12
   -.707E+00 -.755E+01 -.557E-07   -.403E+00 0.708E+01 -.405E-14   0.106E+01 0.495E+00 0.000E+00   -.125E-02 0.165E-02 0.414E-14
   -.123E+00 -.555E+01 -.968E-08   0.183E+00 0.512E+01 -.372E-14   -.808E-01 0.432E+00 0.000E+00   -.306E-02 0.209E-02 0.377E-15
   0.581E+01 0.581E+01 -.814E-07   -.635E+01 -.635E+01 0.000E+00   0.580E+00 0.580E+00 0.000E+00   -.293E-02 -.293E-02 -.268E-12
   0.746E+01 0.746E+01 0.338E-08   -.568E+01 -.568E+01 -.611E-15   -.174E+01 -.174E+01 0.000E+00   -.270E-02 -.270E-02 0.233E-12
   0.376E-04 0.376E-04 0.413E-07   0.135E-05 0.135E-05 -.111E-15   -.847E-21 0.847E-21 0.000E+00   -.157E-05 -.157E-05 -.553E-13
   -.917E-01 -.917E-01 -.960E-07   0.369E-01 0.369E-01 -.500E-15   0.407E-01 0.407E-01 0.000E+00   -.267E-02 -.267E-02 0.511E-13
   0.755E+01 0.707E+00 -.919E-07   -.708E+01 0.403E+00 -.666E-15   -.495E+00 -.106E+01 0.000E+00   -.165E-02 0.126E-02 -.104E-12
   0.556E+01 0.123E+00 0.459E-07   -.512E+01 -.183E+00 0.183E-14   -.432E+00 0.808E-01 0.000E+00   -.209E-02 0.306E-02 0.126E-12
   0.707E+00 0.755E+01 -.919E-07   0.403E+00 -.708E+01 0.111E-14   -.106E+01 -.495E+00 0.000E+00   0.126E-02 -.165E-02 -.203E-12
   0.123E+00 0.556E+01 0.459E-07   -.183E+00 -.512E+01 0.133E-14   0.808E-01 -.432E+00 0.000E+00   0.306E-02 -.209E-02 0.145E-12
   -.581E+01 -.581E+01 -.789E-07   0.635E+01 0.635E+01 -.439E-14   -.580E+00 -.580E+00 0.000E+00   0.293E-02 0.293E-02 -.924E-13
   -.746E+01 -.746E+01 -.227E-07   0.568E+01 0.568E+01 -.189E-14   0.174E+01 0.174E+01 0.000E+00   0.271E-02 0.271E-02 0.104E-12
   0.644E+01 -.644E+01 0.935E+01   -.560E+01 0.560E+01 -.909E+01   -.875E+00 0.875E+00 -.251E+00   -.303E-02 0.303E-02 -.280E-02
   0.644E+01 -.644E+01 -.935E+01   -.560E+01 0.560E+01 0.909E+01   -.875E+00 0.875E+00 0.251E+00   -.303E-02 0.303E-02 0.280E-02
   0.162E+01 0.655E+01 0.117E+02   -.117E+01 -.653E+01 -.113E+02   -.437E+00 -.407E-01 -.377E+00   -.284E-02 -.180E-02 -.240E-02
   0.162E+01 0.655E+01 -.117E+02   -.117E+01 -.653E+01 0.113E+02   -.437E+00 -.407E-01 0.377E+00   -.284E-02 -.180E-02 0.240E-02
   -.655E+01 -.162E+01 0.117E+02   0.653E+01 0.117E+01 -.113E+02   0.407E-01 0.437E+00 -.377E+00   0.180E-02 0.284E-02 -.240E-02
   -.655E+01 -.162E+01 -.117E+02   0.653E+01 0.117E+01 0.113E+02   0.407E-01 0.437E+00 0.377E+00   0.180E-02 0.284E-02 0.240E-02
   -.451E+00 0.451E+00 0.121E+02   0.536E+00 -.536E+00 -.103E+02   -.881E-01 0.881E-01 -.177E+01   0.328E-02 -.328E-02 -.275E-02
   -.451E+00 0.451E+00 -.121E+02   0.536E+00 -.536E+00 0.103E+02   -.881E-01 0.881E-01 0.177E+01   0.328E-02 -.328E-02 0.275E-02
   -.644E+01 0.644E+01 0.935E+01   0.560E+01 -.560E+01 -.909E+01   0.875E+00 -.875E+00 -.251E+00   0.303E-02 -.303E-02 -.280E-02
   -.644E+01 0.644E+01 -.935E+01   0.560E+01 -.560E+01 0.909E+01   0.875E+00 -.875E+00 0.251E+00   0.303E-02 -.303E-02 0.280E-02
   -.162E+01 -.655E+01 0.117E+02   0.117E+01 0.653E+01 -.113E+02   0.437E+00 0.407E-01 -.377E+00   0.284E-02 0.180E-02 -.240E-02
   -.162E+01 -.655E+01 -.117E+02   0.117E+01 0.653E+01 0.113E+02   0.437E+00 0.407E-01 0.377E+00   0.284E-02 0.180E-02 0.240E-02
   0.655E+01 0.162E+01 0.117E+02   -.653E+01 -.117E+01 -.113E+02   -.407E-01 -.437E+00 -.377E+00   -.180E-02 -.284E-02 -.240E-02
   0.655E+01 0.162E+01 -.117E+02   -.653E+01 -.117E+01 0.113E+02   -.407E-01 -.437E+00 0.377E+00   -.180E-02 -.284E-02 0.240E-02
   0.451E+00 -.451E+00 0.121E+02   -.536E+00 0.536E+00 -.103E+02   0.881E-01 -.881E-01 -.177E+01   -.328E-02 0.328E-02 -.275E-02
   0.451E+00 -.451E+00 -.121E+02   -.536E+00 0.536E+00 0.103E+02   0.881E-01 -.881E-01 0.177E+01   -.328E-02 0.328E-02 0.275E-02
 -----------------------------------------------------------------------------------------------
   -.183E-03 -.183E-03 -.135E-05   0.119E-13 -.120E-13 -.142E-13   -.722E-15 0.527E-15 0.000E+00   0.283E-06 0.283E-06 0.184E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02697      0.02697      3.99473         0.016664      0.016664      0.000000
      0.04058      3.94160      0.00000         0.023361     -0.055264      0.000000
     -0.00559      4.08267      3.99473        -0.004321     -0.023670      0.000000
      3.94160      0.04058      0.00000        -0.055264      0.023361      0.000000
      4.08267     -0.00559      3.99473        -0.023670     -0.004321      0.000000
      4.01547      4.01547      0.00000         0.032091      0.032091      0.000000
      4.08628      4.08628      3.99473         0.027683      0.027683      0.000000
      1.03090      1.03090      0.00000         0.000000      0.000000      0.000000
      2.03483      2.03483      3.99473        -0.016664     -0.016664      0.000000
      2.02121      6.10966      0.00000        -0.023361      0.055264      0.000000
      2.06739      5.96859      3.99473         0.004321      0.023670      0.000000
      6.10966      2.02121      0.00000         0.055264     -0.023361      0.000000
      5.96859      2.06739      3.99473         0.023670      0.004321      0.000000
      6.03579      6.03579      0.00000        -0.032091     -0.032091      0.000000
      5.96498      5.96498      3.99473        -0.027683     -0.027683      0.000000
      2.10887     -0.04707      2.13300        -0.034967      0.034967     -0.000192
      2.10887     -0.04707      5.85646        -0.034967      0.034967      0.000192
      2.04584      4.02685      2.00432         0.006985     -0.019276     -0.004077
      2.04584      4.02685      5.98514         0.006985     -0.019276      0.004077
      6.02441      0.01596      2.00432         0.019276     -0.006985     -0.004077
      6.02441      0.01596      5.98514         0.019276     -0.006985      0.004077
      6.01695      4.03430      2.07907        -0.000341      0.000341      0.001943
      6.01695      4.03430      5.91040        -0.000341      0.000341     -0.001943
     -0.04707      2.10887      2.13300         0.034967     -0.034967     -0.000192
     -0.04707      2.10887      5.85646         0.034967     -0.034967      0.000192
      0.01596      6.02441      2.00432        -0.006985      0.019276     -0.004077
      0.01596      6.02441      5.98514        -0.006985      0.019276      0.004077
      4.02685      2.04584      2.00432        -0.019276      0.006985     -0.004077
      4.02685      2.04584      5.98514        -0.019276      0.006985      0.004077
      4.03430      6.01695      2.07907         0.000341     -0.000341      0.001943
      4.03430      6.01695      5.91040         0.000341     -0.000341     -0.001943
 -----------------------------------------------------------------------------------
    total drift:                               -0.000182     -0.000182     -0.000001
 d Force = 0.9615845E-02[ 0.785E-02, 0.114E-01]  d Energy = 0.9569486E-02 0.464E-04
 d Force = 0.4446094E+00[ 0.394E+00, 0.495E+00]  d Ewald  = 0.4447470E+00-0.138E-03


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


    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    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.091869    0.091875

 NEB: Tangent
 ----------------------------------------------
     -0.00282     -0.00282      0.00000
      0.03643      0.03890      0.00000
     -0.00228      0.04503      0.00000
      0.03890      0.03643      0.00000
      0.04503     -0.00228      0.00000
      0.03754      0.03754      0.00000
      0.02466      0.02466      0.00000
     -0.69023     -0.69023      0.00000
     -0.00283     -0.00283      0.00000
      0.03644      0.03890      0.00000
     -0.00228      0.04503      0.00000
      0.03890      0.03644      0.00000
      0.04503     -0.00228      0.00000
      0.03753      0.03753      0.00000
      0.02467      0.02467      0.00000
      0.00814      0.00815      0.00000
      0.00814      0.00815      0.00000
      0.01843      0.04275      0.00100
      0.01843      0.04275     -0.00100
      0.04275      0.01843     -0.00100
      0.04275      0.01843      0.00100
      0.01450      0.01450      0.00000
      0.01450      0.01450      0.00000
      0.00815      0.00814      0.00000
      0.00815      0.00814      0.00000
      0.01843      0.04275     -0.00100
      0.01843      0.04275      0.00100
      0.04275      0.01843      0.00100
      0.04275      0.01843     -0.00100
      0.01450      0.01450      0.00000
      0.01450      0.01450      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000008    0.195714    0.000000
 NEB: distance to prev, next image, angle between     0.784120    0.784118  158.501561
 NEB: projections on to tangent (spring, REAL)    -0.000008    0.000000

  FORCES: max atom, RMS     0.059999    0.035151
  FORCE total and by dimension    0.195714    0.055264
 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    0.21: real time    0.21
     LOOP+:  cpu time   31.92: 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    4.18: real time    4.18
       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    5.94

 eigenvalue-minimisations  :   138
 total energy-change (2. order) :-0.5088674E-02  (-0.7319311E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0007116 magnetization 

 Broyden mixing:
  rms(total) = 0.14022E-01    rms(broyden)= 0.14022E-01
  rms(prec ) = 0.37840E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.32877482
  -1/2 Hartree   DENC   =       -27.73025402
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51406628
  PAW double counting   =      1104.82309653     -114.65803752
  entropy T*S    EENTRO =        -0.02492071
  eigenvalues    EBANDS =       344.55055789
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53047269 eV

  energy without entropy =      -99.50555197  energy(sigma->0) =      -99.52216578


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.24: real time    4.24
       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    6.01: real time    6.01

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.1375428E-02  (-0.8058111E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0006366 magnetization 

 Broyden mixing:
  rms(total) = 0.37582E-02    rms(broyden)= 0.37582E-02
  rms(prec ) = 0.92233E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0778
  1.0778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.32877482
  -1/2 Hartree   DENC   =       -27.72952955
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51309176
  PAW double counting   =      1104.83104401     -114.66635637
  entropy T*S    EENTRO =        -0.02940852
  eigenvalues    EBANDS =       344.55509351
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.52909726 eV

  energy without entropy =      -99.49968874  energy(sigma->0) =      -99.51929442


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.44: real time    4.45
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.68: real time    5.68

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.4663287E-04  (-0.5105381E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0006366 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.32877482
  -1/2 Hartree   DENC   =       -27.72914347
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51282422
  PAW double counting   =      1104.83250526     -114.66788528
  entropy T*S    EENTRO =        -0.02941413
  eigenvalues    EBANDS =       344.55455980
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.52905063 eV

  energy without entropy =      -99.49963650  energy(sigma->0) =      -99.51924592


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6141       2 -72.8805       3 -72.3155       4 -72.8805       5 -72.3155
       6 -72.4440       7 -72.4979       8 -72.8233       9 -72.6141      10 -72.8805
      11 -72.3156      12 -72.8805      13 -72.3156      14 -72.4440      15 -72.4978
      16 -72.6130      17 -72.6130      18 -72.7507      19 -72.7507      20 -72.7507
      21 -72.7507      22 -72.6163      23 -72.6163      24 -72.6130      25 -72.6130
      26 -72.7507      27 -72.7507      28 -72.7507      29 -72.7507      30 -72.6163
      31 -72.6163
 
 
 
 E-fermi :   8.2320     XC(G=0): -10.1734     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      -3.2338      2.00000
      2      -1.1671      2.00000
      3      -0.9849      2.00000
      4      -0.9748      2.00000
      5      -0.9227      2.00000
      6      -0.7940      2.00000
      7      -0.6723      2.00000
      8       1.0699      2.00000
      9       1.1314      2.00000
     10       1.1797      2.00000
     11       1.2636      2.00000
     12       1.3060      2.00000
     13       1.3168      2.00000
     14       1.3323      2.00000
     15       1.3451      2.00000
     16       1.4531      2.00000
     17       1.4863      2.00000
     18       1.6023      2.00000
     19       2.1581      2.00000
     20       3.3924      2.00000
     21       3.4592      2.00000
     22       3.4730      2.00000
     23       3.5708      2.00000
     24       3.5818      2.00000
     25       3.6693      2.00000
     26       4.0375      2.00000
     27       4.1578      2.00000
     28       5.1779      2.00000
     29       5.1780      2.00000
     30       5.2066      2.00000
     31       6.4050      2.00000
     32       6.5920      2.00000
     33       6.6966      2.00000
     34       7.0036      2.00000
     35       7.0068      2.00000
     36       7.1586      2.00000
     37       7.2445      2.00000
     38       7.2507      2.00000
     39       7.2637      2.00000
     40       7.2859      2.00000
     41       7.3619      2.00000
     42       7.4205      2.00000
     43       7.5770      2.00004
     44       7.5944      2.00006
     45       7.6581      2.00038
     46       7.8273      2.01483
     47       8.2706      0.68005
     48       8.3126      0.37489
     49       8.3935      0.01599
     50       8.4206     -0.03641
     51       8.5440     -0.04983
     52       9.0709      0.00000
     53       9.1003      0.00000
     54       9.2023      0.00000
     55       9.2585      0.00000
     56       9.3684      0.00000
     57       9.3684      0.00000
     58       9.3796      0.00000
     59       9.4208      0.00000
     60       9.4846      0.00000
     61       9.5536      0.00000
     62       9.5749      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
  8.444  -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   1.988   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
  0.000   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  -0.579  -0.009   0.000  -0.009  -0.001   0.000  -0.001
 -0.579   0.496  -0.014   0.000  -0.014   0.003   0.000   0.003
 -0.009  -0.014   0.852   0.000   0.010  -0.165   0.000  -0.001
  0.000   0.000   0.000   0.811   0.000   0.000  -0.163   0.000
 -0.009  -0.014   0.010   0.000   0.852  -0.001   0.000  -0.165
 -0.001   0.003  -0.165   0.000  -0.001   0.040   0.000   0.000
  0.000   0.000   0.000  -0.163   0.000   0.000   0.040   0.000
 -0.001   0.003  -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  =       -99.529051 eV

  energy  without entropy=      -99.499637  energy(sigma->0) =      -99.519246
 
    CHARGE:  cpu time    0.48: real time    0.48
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.63: real time    1.64
    STRESS:  cpu time    2.03: real time    2.03
    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    -750.81494  -750.81494  -749.70755    -9.78473     0.00000     0.00000
  Hartree    13.42774    13.42774     0.87238    -1.76225     0.00000     0.00000
  E(xc)    -266.52824  -266.52824  -266.83334     0.04824     0.00000     0.00000
  Local     -10.20746   -10.20746     3.16862    11.76467     0.00000     0.00000
  n-local   564.53902   564.53902   567.88127    -1.11792     0.00000     0.00000
  augment   -26.70796   -26.70795   -26.66558     0.03056     0.00000    -0.00001
  Kinetic   487.14896   487.14896   484.56509     3.23699     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.52781     4.52781     6.95158     2.41556     0.00000     0.00000
  in kB      14.22479    14.22479    21.83944     7.58885     0.00000     0.00000
  external pressure =       16.76 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
 -----------------------------------------------------------------------------------------------
   0.359E+00 0.359E+00 0.511E-07   -.254E+00 -.254E+00 -.255E-14   -.925E-01 -.925E-01 0.000E+00   -.539E-02 -.539E-02 0.127E-12
   -.750E+01 -.111E+01 -.474E-07   0.706E+01 -.120E+00 -.194E-14   0.467E+00 0.118E+01 0.000E+00   -.558E-02 0.598E-02 -.871E-13
   -.563E+01 -.335E+00 -.929E-08   0.519E+01 0.357E+00 0.444E-15   0.454E+00 -.469E-01 0.000E+00   -.940E-02 0.442E-02 0.605E-13
   -.111E+01 -.750E+01 -.474E-07   -.120E+00 0.706E+01 -.167E-15   0.118E+01 0.467E+00 0.000E+00   0.598E-02 -.558E-02 -.408E-12
   -.335E+00 -.563E+01 -.929E-08   0.357E+00 0.519E+01 -.228E-14   -.469E-01 0.454E+00 0.000E+00   0.442E-02 -.940E-02 0.359E-12
   0.583E+01 0.583E+01 -.681E-07   -.635E+01 -.635E+01 -.550E-14   0.542E+00 0.542E+00 0.000E+00   0.404E-02 0.404E-02 -.455E-13
   0.765E+01 0.765E+01 0.443E-08   -.582E+01 -.582E+01 0.638E-14   -.181E+01 -.181E+01 0.000E+00   0.607E-02 0.607E-02 -.418E-13
   0.380E-04 0.380E-04 0.416E-07   0.123E-05 0.123E-05 0.328E-14   0.847E-21 -.847E-21 0.000E+00   -.827E-06 -.827E-06 -.158E-12
   -.359E+00 -.359E+00 -.111E-06   0.254E+00 0.254E+00 0.333E-14   0.925E-01 0.925E-01 0.000E+00   0.539E-02 0.539E-02 0.127E-12
   0.750E+01 0.111E+01 -.694E-07   -.706E+01 0.120E+00 0.411E-14   -.467E+00 -.118E+01 0.000E+00   0.558E-02 -.597E-02 -.157E-12
   0.563E+01 0.335E+00 0.526E-07   -.519E+01 -.357E+00 0.244E-14   -.454E+00 0.469E-01 0.000E+00   0.940E-02 -.442E-02 0.101E-12
   0.111E+01 0.750E+01 -.694E-07   0.120E+00 -.706E+01 0.516E-14   -.118E+01 -.467E+00 0.000E+00   -.597E-02 0.558E-02 -.438E-13
   0.335E+00 0.563E+01 0.526E-07   -.357E+00 -.519E+01 0.189E-14   0.469E-01 -.454E+00 0.000E+00   -.442E-02 0.940E-02 0.338E-13
   -.583E+01 -.583E+01 -.980E-07   0.635E+01 0.635E+01 0.522E-14   -.542E+00 -.542E+00 0.000E+00   -.404E-02 -.404E-02 -.336E-12
   -.765E+01 -.765E+01 -.349E-07   0.582E+01 0.582E+01 0.139E-14   0.181E+01 0.181E+01 0.000E+00   -.607E-02 -.607E-02 0.215E-12
   0.619E+01 -.619E+01 0.936E+01   -.540E+01 0.540E+01 -.909E+01   -.830E+00 0.830E+00 -.267E+00   0.303E-02 -.303E-02 -.593E-02
   0.619E+01 -.619E+01 -.936E+01   -.540E+01 0.540E+01 0.909E+01   -.830E+00 0.830E+00 0.267E+00   0.303E-02 -.303E-02 0.593E-02
   0.166E+01 0.625E+01 0.117E+02   -.121E+01 -.630E+01 -.113E+02   -.455E+00 0.220E-01 -.371E+00   0.784E-02 0.445E-02 -.367E-02
   0.166E+01 0.625E+01 -.117E+02   -.121E+01 -.630E+01 0.113E+02   -.455E+00 0.220E-01 0.371E+00   0.784E-02 0.445E-02 0.367E-02
   -.625E+01 -.166E+01 0.117E+02   0.630E+01 0.121E+01 -.113E+02   -.220E-01 0.455E+00 -.371E+00   -.445E-02 -.784E-02 -.367E-02
   -.625E+01 -.166E+01 -.117E+02   0.630E+01 0.121E+01 0.113E+02   -.220E-01 0.455E+00 0.371E+00   -.445E-02 -.784E-02 0.367E-02
   -.566E+00 0.566E+00 0.122E+02   0.627E+00 -.627E+00 -.104E+02   -.492E-01 0.492E-01 -.180E+01   -.650E-02 0.650E-02 -.110E-02
   -.566E+00 0.566E+00 -.122E+02   0.627E+00 -.627E+00 0.104E+02   -.492E-01 0.492E-01 0.180E+01   -.650E-02 0.650E-02 0.110E-02
   -.619E+01 0.619E+01 0.936E+01   0.540E+01 -.540E+01 -.909E+01   0.830E+00 -.830E+00 -.267E+00   -.303E-02 0.303E-02 -.593E-02
   -.619E+01 0.619E+01 -.936E+01   0.540E+01 -.540E+01 0.909E+01   0.830E+00 -.830E+00 0.267E+00   -.303E-02 0.303E-02 0.593E-02
   -.166E+01 -.625E+01 0.117E+02   0.121E+01 0.630E+01 -.113E+02   0.455E+00 -.220E-01 -.371E+00   -.784E-02 -.445E-02 -.367E-02
   -.166E+01 -.625E+01 -.117E+02   0.121E+01 0.630E+01 0.113E+02   0.455E+00 -.220E-01 0.371E+00   -.784E-02 -.445E-02 0.367E-02
   0.625E+01 0.166E+01 0.117E+02   -.630E+01 -.121E+01 -.113E+02   0.220E-01 -.455E+00 -.371E+00   0.445E-02 0.784E-02 -.367E-02
   0.625E+01 0.166E+01 -.117E+02   -.630E+01 -.121E+01 0.113E+02   0.220E-01 -.455E+00 0.371E+00   0.445E-02 0.784E-02 0.367E-02
   0.566E+00 -.566E+00 0.122E+02   -.627E+00 0.627E+00 -.104E+02   0.492E-01 -.492E-01 -.180E+01   0.650E-02 -.650E-02 -.110E-02
   0.566E+00 -.566E+00 -.122E+02   -.627E+00 0.627E+00 0.104E+02   0.492E-01 -.492E-01 0.180E+01   0.650E-02 -.650E-02 0.110E-02
 -----------------------------------------------------------------------------------------------
   -.165E-03 -.165E-03 -.124E-05   -.122E-13 -.178E-14 -.178E-14   0.555E-16 -.833E-15 0.222E-15   0.269E-06 0.269E-06 0.277E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02872      0.02872      3.99473         0.006825      0.006825      0.000000
      0.04346      3.93427      0.00000         0.025135     -0.045637      0.000000
     -0.00623      4.08138      3.99473        -0.000671     -0.020638      0.000000
      3.93427      0.04346      0.00000        -0.045637      0.025135      0.000000
      4.08138     -0.00623      3.99473        -0.020638     -0.000671      0.000000
      4.01805      4.01805      0.00000         0.023418      0.023418      0.000000
      4.08883      4.08883      3.99473         0.023671      0.023671      0.000000
      1.03090      1.03090      0.00000         0.000000      0.000000      0.000000
      2.03307      2.03307      3.99473        -0.006825     -0.006825      0.000000
      2.01834      6.11699      0.00000        -0.025135      0.045637      0.000000
      2.06803      5.96988      3.99473         0.000671      0.020638      0.000000
      6.11699      2.01834      0.00000         0.045637     -0.025135      0.000000
      5.96988      2.06803      3.99473         0.020638      0.000671      0.000000
      6.03321      6.03321      0.00000        -0.023418     -0.023418      0.000000
      5.96243      5.96243      3.99473        -0.023671     -0.023671      0.000000
      2.10596     -0.04417      2.13448        -0.030868      0.030868     -0.002928
      2.10596     -0.04417      5.85498        -0.030868      0.030868      0.002928
      2.04700      4.02420      2.00344         0.004863     -0.017646      0.000126
      2.04700      4.02420      5.98602         0.004863     -0.017646     -0.000126
      6.02706      0.01480      2.00344         0.017646     -0.004863      0.000126
      6.02706      0.01480      5.98602         0.017646     -0.004863     -0.000126
      6.01625      4.03501      2.07991         0.005430     -0.005430      0.002798
      6.01625      4.03501      5.90955         0.005430     -0.005430     -0.002798
     -0.04417      2.10596      2.13448         0.030868     -0.030868     -0.002928
     -0.04417      2.10596      5.85498         0.030868     -0.030868      0.002928
      0.01480      6.02706      2.00344        -0.004863      0.017646      0.000126
      0.01480      6.02706      5.98602        -0.004863      0.017646     -0.000126
      4.02420      2.04700      2.00344        -0.017646      0.004863      0.000126
      4.02420      2.04700      5.98602        -0.017646      0.004863     -0.000126
      4.03501      6.01625      2.07991        -0.005430      0.005430      0.002798
      4.03501      6.01625      5.90955        -0.005430      0.005430     -0.002798
 -----------------------------------------------------------------------------------
    total drift:                               -0.000165     -0.000165     -0.000001
 d Force = 0.3718946E-02[ 0.336E-02, 0.407E-02]  d Energy = 0.3694645E-02 0.243E-04
 d Force = 0.1892813E+00[ 0.178E+00, 0.201E+00]  d Ewald  = 0.1892927E+00-0.114E-04


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


    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    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.092490    0.092498

 NEB: Tangent
 ----------------------------------------------
     -0.00419     -0.00419      0.00000
      0.03947      0.03602      0.00000
     -0.00422      0.04577      0.00000
      0.03602      0.03947      0.00000
      0.04577     -0.00422      0.00000
      0.03616      0.03616      0.00000
      0.02642      0.02642      0.00000
     -0.68996     -0.68996      0.00000
     -0.00419     -0.00419      0.00000
      0.03948      0.03601      0.00000
     -0.00422      0.04577      0.00000
      0.03601      0.03948      0.00000
      0.04577     -0.00422      0.00000
      0.03615      0.03615      0.00000
      0.02643      0.02643      0.00000
      0.00806      0.00807      0.00000
      0.00806      0.00807      0.00000
      0.01944      0.04294     -0.00053
      0.01944      0.04294      0.00053
      0.04293      0.01944      0.00053
      0.04293      0.01944     -0.00053
      0.01434      0.01434      0.00000
      0.01434      0.01434      0.00000
      0.00807      0.00806      0.00000
      0.00807      0.00806      0.00000
      0.01944      0.04293      0.00053
      0.01944      0.04293     -0.00053
      0.04294      0.01944     -0.00053
      0.04294      0.01944      0.00053
      0.01434      0.01434      0.00000
      0.01434      0.01434      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000014    0.166702    0.000000
 NEB: distance to prev, next image, angle between     0.788089    0.788086  159.067359
 NEB: projections on to tangent (spring, REAL)    -0.000014    0.000000

  FORCES: max atom, RMS     0.052101    0.029941
  FORCE total and by dimension    0.166702    0.045637
 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    0.21: real time    0.22
     LOOP+:  cpu time   25.86: real time   25.88
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.19: real time    1.19
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.02: real time    4.02
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.51: real time    0.52
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.83: real time    5.83

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.6060750E-02  (-0.1286997E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0008862 magnetization 

 Broyden mixing:
  rms(total) = 0.17701E-01    rms(broyden)= 0.17700E-01
  rms(prec ) = 0.48510E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.57536429
  -1/2 Hartree   DENC   =       -27.50959955
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51761537
  PAW double counting   =      1104.83368992     -114.66912711
  entropy T*S    EENTRO =        -0.01515247
  eigenvalues    EBANDS =       344.56608463
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53515801 eV

  energy without entropy =      -99.52000554  energy(sigma->0) =      -99.53010719


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




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


    POTLOK:  cpu time    1.12: 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
    CHARGE:  cpu time    0.50: real time    0.50
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.95: real time    5.96

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.2139834E-02  (-0.1397749E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0007987 magnetization 

 Broyden mixing:
  rms(total) = 0.52601E-02    rms(broyden)= 0.52601E-02
  rms(prec ) = 0.13438E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0934
  1.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.57536429
  -1/2 Hartree   DENC   =       -27.50960490
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51612026
  PAW double counting   =      1104.84654392     -114.68260002
  entropy T*S    EENTRO =        -0.02080586
  eigenvalues    EBANDS =       344.57300700
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53301817 eV

  energy without entropy =      -99.51221232  energy(sigma->0) =      -99.52608289


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.47: real time    4.47
       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    6.22: real time    6.22

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.1045087E-03  (-0.1006678E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0007733 magnetization 

 Broyden mixing:
  rms(total) = 0.28535E-02    rms(broyden)= 0.28535E-02
  rms(prec ) = 0.50527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1832
  0.8458  1.5205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.57536429
  -1/2 Hartree   DENC   =       -27.51105504
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51563966
  PAW double counting   =      1104.84963971     -114.68584915
  entropy T*S    EENTRO =        -0.02088187
  eigenvalues    EBANDS =       344.57431041
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53291367 eV

  energy without entropy =      -99.51203180  energy(sigma->0) =      -99.52595304


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




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


    POTLOK:  cpu time    1.06: real time    1.06
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    2.87: real time    2.87
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.00: real time    4.00

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.1131687E-04  (-0.1079538E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0007733 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.57536429
  -1/2 Hartree   DENC   =       -27.51148999
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51527431
  PAW double counting   =      1104.85213656     -114.68847120
  entropy T*S    EENTRO =        -0.02094839
  eigenvalues    EBANDS =       344.57458304
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53290235 eV

  energy without entropy =      -99.51195396  energy(sigma->0) =      -99.52591955


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6041       2 -72.8779       3 -72.3168       4 -72.8779       5 -72.3168
       6 -72.4495       7 -72.4967       8 -72.8206       9 -72.6041      10 -72.8779
      11 -72.3168      12 -72.8779      13 -72.3168      14 -72.4494      15 -72.4966
      16 -72.6091      17 -72.6091      18 -72.7510      19 -72.7510      20 -72.7510
      21 -72.7510      22 -72.6211      23 -72.6211      24 -72.6091      25 -72.6091
      26 -72.7510      27 -72.7510      28 -72.7510      29 -72.7510      30 -72.6211
      31 -72.6211
 
 
 
 E-fermi :   8.2286     XC(G=0): -10.1735     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      -3.2328      2.00000
      2      -1.1660      2.00000
      3      -0.9879      2.00000
      4      -0.9829      2.00000
      5      -0.9077      2.00000
      6      -0.7952      2.00000
      7      -0.6695      2.00000
      8       1.0761      2.00000
      9       1.1260      2.00000
     10       1.1746      2.00000
     11       1.2790      2.00000
     12       1.3019      2.00000
     13       1.3031      2.00000
     14       1.3330      2.00000
     15       1.3490      2.00000
     16       1.4689      2.00000
     17       1.4835      2.00000
     18       1.5957      2.00000
     19       2.1617      2.00000
     20       3.3917      2.00000
     21       3.4609      2.00000
     22       3.4738      2.00000
     23       3.5699      2.00000
     24       3.5832      2.00000
     25       3.6689      2.00000
     26       4.0356      2.00000
     27       4.1534      2.00000
     28       5.1773      2.00000
     29       5.1791      2.00000
     30       5.2084      2.00000
     31       6.4052      2.00000
     32       6.5944      2.00000
     33       6.6965      2.00000
     34       7.0030      2.00000
     35       7.0050      2.00000
     36       7.1590      2.00000
     37       7.2322      2.00000
     38       7.2578      2.00000
     39       7.2779      2.00000
     40       7.2974      2.00000
     41       7.3500      2.00000
     42       7.4201      2.00000
     43       7.5721      2.00004
     44       7.5956      2.00007
     45       7.6636      2.00048
     46       7.8229      2.01456
     47       8.2555      0.77423
     48       8.3180      0.32101
     49       8.3987     -0.00381
     50       8.4388     -0.05930
     51       8.5461     -0.04728
     52       9.0633      0.00000
     53       9.1084      0.00000
     54       9.2031      0.00000
     55       9.2589      0.00000
     56       9.3609      0.00000
     57       9.3674      0.00000
     58       9.3843      0.00000
     59       9.4340      0.00000
     60       9.4872      0.00000
     61       9.5491      0.00000
     62       9.5681      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
  8.444  -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   1.988   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
  0.000   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  -0.574  -0.009   0.000  -0.009  -0.002   0.000  -0.002
 -0.574   0.490  -0.015   0.000  -0.015   0.004   0.000   0.004
 -0.009  -0.015   0.855   0.000   0.010  -0.166   0.000  -0.001
  0.000   0.000   0.000   0.814   0.000   0.000  -0.165   0.000
 -0.009  -0.015   0.010   0.000   0.855  -0.001   0.000  -0.166
 -0.002   0.004  -0.166   0.000  -0.001   0.040   0.000   0.000
  0.000   0.000   0.000  -0.165   0.000   0.000   0.041   0.000
 -0.002   0.004  -0.001   0.000  -0.166   0.000   0.000   0.040


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.532902 eV

  energy  without entropy=      -99.511954  energy(sigma->0) =      -99.525920
 
    CHARGE:  cpu time    0.47: real time    0.47
    FORLOC:  cpu time    0.28: real time    0.28
    FORNL :  cpu time    1.66: real time    1.66
    STRESS:  cpu time    2.03: real time    2.03
    FORCOR:  cpu time    1.29: real time    1.29
    FORHAR:  cpu time    0.52: real time    0.52
    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    -750.71410  -750.71410  -750.15583    -9.89496     0.00000     0.00000
  Hartree    13.47958    13.47958     0.56173    -2.06335     0.00000     0.00000
  E(xc)    -266.53574  -266.53574  -266.82251     0.04033     0.00000     0.00000
  Local     -10.53368   -10.53368     4.24807    12.21684     0.00000     0.00000
  n-local   564.70501   564.70502   567.72787    -1.02514     0.00000     0.00000
  augment   -26.72349   -26.72349   -26.64659     0.02347     0.00001     0.00001
  Kinetic   487.03472   487.03471   484.71629     3.33014     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.38299     4.38299     7.29972     2.62733     0.00000     0.00000
  in kB      13.76983    13.76983    22.93317     8.25414     0.00000     0.00000
  external pressure =       16.82 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
 -----------------------------------------------------------------------------------------------
   0.657E+00 0.657E+00 0.632E-07   -.521E+00 -.521E+00 0.683E-14   -.147E+00 -.147E+00 0.000E+00   0.133E-02 0.133E-02 -.133E-12
   -.739E+01 -.162E+01 -.140E-07   0.701E+01 0.267E+00 -.128E-14   0.418E+00 0.132E+01 0.000E+00   -.785E-03 0.394E-04 0.140E-12
   -.573E+01 -.598E+00 -.608E-08   0.525E+01 0.587E+00 0.372E-14   0.481E+00 0.166E-02 0.000E+00   -.759E-03 -.157E-02 -.126E-12
   -.162E+01 -.739E+01 -.140E-07   0.267E+00 0.701E+01 -.255E-14   0.132E+01 0.418E+00 0.000E+00   0.394E-04 -.785E-03 0.312E-12
   -.598E+00 -.573E+01 -.608E-08   0.587E+00 0.525E+01 -.611E-15   0.166E-02 0.481E+00 0.000E+00   -.157E-02 -.759E-03 -.230E-12
   0.585E+01 0.585E+01 -.452E-07   -.634E+01 -.634E+01 0.555E-16   0.495E+00 0.495E+00 0.000E+00   -.484E-03 -.484E-03 0.239E-12
   0.790E+01 0.790E+01 0.768E-08   -.598E+01 -.598E+01 0.161E-14   -.190E+01 -.190E+01 0.000E+00   -.360E-03 -.360E-03 -.160E-12
   0.399E-04 0.399E-04 0.419E-07   0.149E-05 0.149E-05 -.444E-14   0.847E-21 -.847E-21 0.000E+00   -.775E-06 -.775E-06 0.131E-12
   -.657E+00 -.657E+00 -.129E-06   0.521E+00 0.521E+00 -.794E-14   0.147E+00 0.147E+00 0.000E+00   -.133E-02 -.133E-02 -.113E-12
   0.739E+01 0.162E+01 -.367E-07   -.701E+01 -.267E+00 -.888E-15   -.418E+00 -.132E+01 0.000E+00   0.784E-03 -.386E-04 0.181E-12
   0.573E+01 0.598E+00 0.594E-07   -.525E+01 -.587E+00 0.178E-14   -.481E+00 -.166E-02 0.000E+00   0.759E-03 0.157E-02 -.161E-12
   0.162E+01 0.739E+01 -.367E-07   -.267E+00 -.701E+01 -.244E-14   -.132E+01 -.418E+00 0.000E+00   -.386E-04 0.784E-03 0.194E-12
   0.598E+00 0.573E+01 0.594E-07   -.587E+00 -.525E+01 0.255E-14   -.166E-02 -.481E+00 0.000E+00   0.157E-02 0.759E-03 -.142E-12
   -.585E+01 -.585E+01 -.120E-06   0.634E+01 0.634E+01 0.222E-14   -.495E+00 -.495E+00 0.000E+00   0.484E-03 0.484E-03 0.304E-12
   -.790E+01 -.790E+01 -.535E-07   0.598E+01 0.598E+01 -.200E-14   0.190E+01 0.190E+01 0.000E+00   0.360E-03 0.360E-03 -.230E-12
   0.586E+01 -.586E+01 0.934E+01   -.511E+01 0.511E+01 -.906E+01   -.767E+00 0.767E+00 -.275E+00   -.127E-02 0.127E-02 -.239E-02
   0.586E+01 -.586E+01 -.934E+01   -.511E+01 0.511E+01 0.906E+01   -.767E+00 0.767E+00 0.275E+00   -.127E-02 0.127E-02 0.239E-02
   0.170E+01 0.586E+01 0.117E+02   -.123E+01 -.597E+01 -.113E+02   -.473E+00 0.105E+00 -.370E+00   0.676E-04 -.651E-03 -.246E-02
   0.170E+01 0.586E+01 -.117E+02   -.123E+01 -.597E+01 0.113E+02   -.473E+00 0.105E+00 0.370E+00   0.676E-04 -.651E-03 0.246E-02
   -.586E+01 -.170E+01 0.117E+02   0.597E+01 0.123E+01 -.113E+02   -.105E+00 0.473E+00 -.370E+00   0.652E-03 -.681E-04 -.246E-02
   -.586E+01 -.170E+01 -.117E+02   0.597E+01 0.123E+01 0.113E+02   -.105E+00 0.473E+00 0.370E+00   0.652E-03 -.681E-04 0.246E-02
   -.699E+00 0.699E+00 0.124E+02   0.719E+00 -.718E+00 -.106E+02   -.108E-01 0.108E-01 -.184E+01   0.369E-03 -.368E-03 -.254E-02
   -.699E+00 0.699E+00 -.124E+02   0.719E+00 -.718E+00 0.106E+02   -.108E-01 0.108E-01 0.184E+01   0.369E-03 -.368E-03 0.254E-02
   -.586E+01 0.586E+01 0.934E+01   0.511E+01 -.511E+01 -.906E+01   0.767E+00 -.767E+00 -.275E+00   0.127E-02 -.127E-02 -.239E-02
   -.586E+01 0.586E+01 -.934E+01   0.511E+01 -.511E+01 0.906E+01   0.767E+00 -.767E+00 0.275E+00   0.127E-02 -.127E-02 0.239E-02
   -.170E+01 -.586E+01 0.117E+02   0.123E+01 0.597E+01 -.113E+02   0.473E+00 -.105E+00 -.370E+00   -.681E-04 0.652E-03 -.246E-02
   -.170E+01 -.586E+01 -.117E+02   0.123E+01 0.597E+01 0.113E+02   0.473E+00 -.105E+00 0.370E+00   -.681E-04 0.652E-03 0.246E-02
   0.586E+01 0.170E+01 0.117E+02   -.597E+01 -.123E+01 -.113E+02   0.105E+00 -.473E+00 -.370E+00   -.651E-03 0.676E-04 -.246E-02
   0.586E+01 0.170E+01 -.117E+02   -.597E+01 -.123E+01 0.113E+02   0.105E+00 -.473E+00 0.370E+00   -.651E-03 0.676E-04 0.246E-02
   0.699E+00 -.699E+00 0.124E+02   -.718E+00 0.719E+00 -.106E+02   0.108E-01 -.108E-01 -.184E+01   -.368E-03 0.369E-03 -.254E-02
   0.699E+00 -.699E+00 -.124E+02   -.718E+00 0.719E+00 0.106E+02   0.108E-01 -.108E-01 0.184E+01   -.368E-03 0.369E-03 0.254E-02
 -----------------------------------------------------------------------------------------------
   -.122E-03 -.122E-03 -.101E-05   -.222E-15 0.188E-13 -.533E-14   -.262E-15 0.000E+00 0.000E+00   0.102E-06 0.102E-06 -.319E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03042      0.03042      3.99473        -0.008988     -0.008988      0.000000
      0.04782      3.92477      0.00000         0.029465     -0.029807      0.000000
     -0.00675      4.07916      3.99473         0.001611     -0.011482      0.000000
      3.92477      0.04782      0.00000        -0.029807      0.029465      0.000000
      4.07916     -0.00675      3.99473        -0.011482      0.001611      0.000000
      4.02148      4.02148      0.00000         0.010282      0.010282      0.000000
      4.09247      4.09247      3.99473         0.013554      0.013554      0.000000
      1.03090      1.03090      0.00000         0.000000      0.000000      0.000000
      2.03138      2.03138      3.99473         0.008988      0.008988      0.000000
      2.01398      6.12648      0.00000        -0.029465      0.029807      0.000000
      2.06855      5.97210      3.99473        -0.001611      0.011482      0.000000
      6.12648      2.01398      0.00000         0.029807     -0.029465      0.000000
      5.97210      2.06855      3.99473         0.011482     -0.001611      0.000000
      6.02978      6.02978      0.00000        -0.010282     -0.010282      0.000000
      5.95879      5.95879      3.99473        -0.013554     -0.013554      0.000000
      2.10160     -0.03980      2.13577        -0.021939      0.021939     -0.004125
      2.10160     -0.03980      5.85369        -0.021939      0.021939      0.004125
      2.04835      4.02062      2.00273         0.003797     -0.009905      0.005040
      2.04835      4.02062      5.98674         0.003797     -0.009905     -0.005040
      6.03064      0.01345      2.00272         0.009905     -0.003797      0.005040
      6.03064      0.01345      5.98674         0.009905     -0.003797     -0.005040
      6.01606      4.03519      2.08099         0.008962     -0.008962      0.005141
      6.01606      4.03519      5.90847         0.008962     -0.008962     -0.005141
     -0.03980      2.10160      2.13577         0.021939     -0.021939     -0.004125
     -0.03980      2.10160      5.85369         0.021939     -0.021939      0.004125
      0.01345      6.03064      2.00272        -0.003797      0.009905      0.005040
      0.01345      6.03064      5.98674        -0.003797      0.009905     -0.005040
      4.02062      2.04835      2.00273        -0.009905      0.003797      0.005040
      4.02062      2.04835      5.98674        -0.009905      0.003797     -0.005040
      4.03519      6.01606      2.08099        -0.008962      0.008962      0.005141
      4.03519      6.01606      5.90847        -0.008962      0.008962     -0.005141
 -----------------------------------------------------------------------------------
    total drift:                               -0.000122     -0.000122     -0.000001
 d Force = 0.3881036E-02[ 0.307E-02, 0.469E-02]  d Energy = 0.3851723E-02 0.293E-04
 d Force = 0.2465608E+00[ 0.226E+00, 0.267E+00]  d Ewald  = 0.2465895E+00-0.286E-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    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.093918    0.093928

 NEB: Tangent
 ----------------------------------------------
     -0.00527     -0.00527      0.00000
      0.04281      0.03182      0.00000
     -0.00660      0.04631      0.00000
      0.03182      0.04281      0.00000
      0.04631     -0.00660      0.00000
      0.03433      0.03433      0.00000
      0.02864      0.02864      0.00000
     -0.68963     -0.68963      0.00000
     -0.00527     -0.00527      0.00000
      0.04282      0.03181      0.00000
     -0.00661      0.04631      0.00000
      0.03181      0.04282      0.00000
      0.04631     -0.00661      0.00000
      0.03432      0.03432      0.00000
      0.02865      0.02865      0.00000
      0.00797      0.00797      0.00000
      0.00797      0.00797      0.00000
      0.02098      0.04312     -0.00192
      0.02098      0.04312      0.00192
      0.04312      0.02098      0.00192
      0.04312      0.02098     -0.00192
      0.01431      0.01431      0.00000
      0.01431      0.01431      0.00000
      0.00797      0.00797      0.00000
      0.00797      0.00797      0.00000
      0.02098      0.04312      0.00192
      0.02098      0.04312     -0.00192
      0.04312      0.02098     -0.00192
      0.04312      0.02098      0.00192
      0.01431      0.01431      0.00000
      0.01431      0.01431      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000025    0.121719    0.000000
 NEB: distance to prev, next image, angle between     0.793591    0.793586  159.706701
 NEB: projections on to tangent (spring, REAL)    -0.000025   -0.000001

  FORCES: max atom, RMS     0.041912    0.021861
  FORCE total and by dimension    0.121719    0.029807
 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    0.21: real time    0.22
     LOOP+:  cpu time   30.12: real time   30.15
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.24: real time    1.24
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.05: real time    4.06
       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  :   132
 total energy-change (2. order) :-0.3327265E-02  (-0.7643671E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0009679 magnetization 

 Broyden mixing:
  rms(total) = 0.12810E-01    rms(broyden)= 0.12810E-01
  rms(prec ) = 0.36645E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.75219310
  -1/2 Hartree   DENC   =       -27.35363772
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51864011
  PAW double counting   =      1104.85530225     -114.69179158
  entropy T*S    EENTRO =        -0.01082553
  eigenvalues    EBANDS =       344.58361862
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53624093 eV

  energy without entropy =      -99.52541540  energy(sigma->0) =      -99.53263242


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    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    0.52: real time    0.52
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.39: real time    6.39

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1122552E-02  (-0.8507443E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0009044 magnetization 

 Broyden mixing:
  rms(total) = 0.39108E-02    rms(broyden)= 0.39108E-02
  rms(prec ) = 0.10857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0605
  1.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.75219310
  -1/2 Hartree   DENC   =       -27.35001183
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51742918
  PAW double counting   =      1104.86728938     -114.70436793
  entropy T*S    EENTRO =        -0.01483386
  eigenvalues    EBANDS =       344.58450191
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53511838 eV

  energy without entropy =      -99.52028452  energy(sigma->0) =      -99.53017376


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




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


    POTLOK:  cpu time    1.14: real time    1.14
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.68: real time    4.68
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.89: real time    5.89

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.6540406E-04  (-0.6299596E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0009044 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.75219310
  -1/2 Hartree   DENC   =       -27.35243163
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51700560
  PAW double counting   =      1104.87018003     -114.70740049
  entropy T*S    EENTRO =        -0.01486017
  eigenvalues    EBANDS =       344.58673174
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53505298 eV

  energy without entropy =      -99.52019281  energy(sigma->0) =      -99.53009959


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5976       2 -72.8776       3 -72.3192       4 -72.8776       5 -72.3192
       6 -72.4544       7 -72.4910       8 -72.8135       9 -72.5976      10 -72.8776
      11 -72.3192      12 -72.8776      13 -72.3192      14 -72.4543      15 -72.4909
      16 -72.6071      17 -72.6071      18 -72.7512      19 -72.7512      20 -72.7512
      21 -72.7512      22 -72.6233      23 -72.6233      24 -72.6071      25 -72.6071
      26 -72.7512      27 -72.7512      28 -72.7512      29 -72.7512      30 -72.6233
      31 -72.6233
 
 
 
 E-fermi :   8.2267     XC(G=0): -10.1736     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      -3.2319      2.00000
      2      -1.1649      2.00000
      3      -0.9963      2.00000
      4      -0.9811      2.00000
      5      -0.8976      2.00000
      6      -0.7958      2.00000
      7      -0.6684      2.00000
      8       1.0810      2.00000
      9       1.1220      2.00000
     10       1.1697      2.00000
     11       1.2898      2.00000
     12       1.2941      2.00000
     13       1.2999      2.00000
     14       1.3339      2.00000
     15       1.3516      2.00000
     16       1.4794      2.00000
     17       1.4811      2.00000
     18       1.5913      2.00000
     19       2.1646      2.00000
     20       3.3912      2.00000
     21       3.4622      2.00000
     22       3.4739      2.00000
     23       3.5694      2.00000
     24       3.5841      2.00000
     25       3.6686      2.00000
     26       4.0345      2.00000
     27       4.1494      2.00000
     28       5.1768      2.00000
     29       5.1801      2.00000
     30       5.2096      2.00000
     31       6.4051      2.00000
     32       6.5965      2.00000
     33       6.6964      2.00000
     34       7.0000      2.00000
     35       7.0065      2.00000
     36       7.1592      2.00000
     37       7.2246      2.00000
     38       7.2605      2.00000
     39       7.2881      2.00000
     40       7.3073      2.00000
     41       7.3429      2.00000
     42       7.4187      2.00000
     43       7.5685      2.00003
     44       7.5955      2.00008
     45       7.6673      2.00056
     46       7.8189      2.01407
     47       8.2459      0.83823
     48       8.3234      0.27788
     49       8.4038     -0.01765
     50       8.4509     -0.06713
     51       8.5468     -0.04606
     52       9.0571      0.00000
     53       9.1153      0.00000
     54       9.2033      0.00000
     55       9.2594      0.00000
     56       9.3539      0.00000
     57       9.3670      0.00000
     58       9.3869      0.00000
     59       9.4432      0.00000
     60       9.4891      0.00000
     61       9.5454      0.00000
     62       9.5640      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
  8.444  -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   1.988   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
  0.000   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
  1.140  -0.583  -0.008   0.000  -0.008  -0.002   0.000  -0.002
 -0.583   0.501  -0.016   0.000  -0.016   0.005   0.000   0.005
 -0.008  -0.016   0.855   0.000   0.010  -0.165   0.000  -0.001
  0.000   0.000   0.000   0.815   0.000   0.000  -0.165   0.000
 -0.008  -0.016   0.010   0.000   0.855  -0.001   0.000  -0.165
 -0.002   0.005  -0.165   0.000  -0.001   0.040   0.000   0.000
  0.000   0.000   0.000  -0.165   0.000   0.000   0.041   0.000
 -0.002   0.005  -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  =       -99.535053 eV

  energy  without entropy=      -99.520193  energy(sigma->0) =      -99.530100
 
    CHARGE:  cpu time    0.46: real time    0.46
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.63: real time    1.63
    STRESS:  cpu time    2.03: real time    2.04
    FORCOR:  cpu time    1.35: real time    1.35
    FORHAR:  cpu time    0.56: real time    0.56
    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    -750.61806  -750.61806  -750.52471    -9.92157     0.00000     0.00000
  Hartree    13.54735    13.54735     0.25355    -2.24853     0.00000     0.00000
  E(xc)    -266.54159  -266.54159  -266.81684     0.03471     0.00000     0.00000
  Local     -10.82441   -10.82441     5.15635    12.45566     0.00000     0.00000
  n-local   564.81963   564.81963   567.64160    -0.95767     0.00000     0.00000
  augment   -26.73381   -26.73381   -26.63371     0.01886     0.00001     0.00001
  Kinetic   486.96334   486.96334   484.80388     3.36732     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.28314     4.28314     7.55081     2.74879     0.00000     0.00000
  in kB      13.45612    13.45612    23.72200     8.63574     0.00000     0.00000
  external pressure =       16.88 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
 -----------------------------------------------------------------------------------------------
   0.824E+00 0.824E+00 0.654E-07   -.669E+00 -.669E+00 -.233E-14   -.165E+00 -.165E+00 0.000E+00   -.577E-02 -.577E-02 0.443E-14
   -.725E+01 -.202E+01 0.252E-07   0.692E+01 0.559E+00 -.555E-15   0.362E+00 0.143E+01 0.000E+00   -.452E-02 0.650E-02 0.442E-13
   -.577E+01 -.784E+00 -.211E-08   0.528E+01 0.737E+00 0.888E-15   0.502E+00 0.346E-01 0.000E+00   -.855E-02 0.661E-02 -.355E-13
   -.202E+01 -.725E+01 0.252E-07   0.559E+00 0.692E+01 -.777E-15   0.143E+01 0.362E+00 0.000E+00   0.650E-02 -.452E-02 -.244E-12
   -.784E+00 -.577E+01 -.211E-08   0.737E+00 0.528E+01 0.155E-14   0.346E-01 0.502E+00 0.000E+00   0.661E-02 -.855E-02 0.235E-12
   0.584E+01 0.584E+01 -.253E-07   -.630E+01 -.630E+01 -.555E-16   0.459E+00 0.459E+00 0.000E+00   0.195E-02 0.195E-02 -.839E-13
   0.804E+01 0.804E+01 0.113E-07   -.608E+01 -.608E+01 0.888E-15   -.196E+01 -.196E+01 0.000E+00   0.571E-02 0.571E-02 0.886E-13
   0.432E-04 0.432E-04 0.421E-07   0.226E-05 0.226E-05 -.350E-14   -.847E-21 0.847E-21 0.000E+00   -.138E-05 -.138E-05 -.135E-13
   -.824E+00 -.824E+00 -.136E-06   0.669E+00 0.669E+00 -.272E-14   0.165E+00 0.165E+00 0.000E+00   0.577E-02 0.577E-02 0.228E-13
   0.725E+01 0.202E+01 -.152E-07   -.692E+01 -.559E+00 -.183E-14   -.362E+00 -.143E+01 0.000E+00   0.451E-02 -.650E-02 -.124E-12
   0.577E+01 0.784E+00 0.610E-07   -.528E+01 -.736E+00 -.294E-14   -.502E+00 -.346E-01 0.000E+00   0.855E-02 -.661E-02 0.145E-12
   0.202E+01 0.725E+01 -.152E-07   -.559E+00 -.692E+01 -.644E-14   -.143E+01 -.362E+00 0.000E+00   -.650E-02 0.451E-02 -.636E-13
   0.784E+00 0.577E+01 0.610E-07   -.736E+00 -.528E+01 0.111E-15   -.346E-01 -.502E+00 0.000E+00   -.661E-02 0.855E-02 -.101E-13
   -.584E+01 -.584E+01 -.132E-06   0.630E+01 0.630E+01 0.183E-14   -.459E+00 -.459E+00 0.000E+00   -.195E-02 -.195E-02 0.621E-13
   -.804E+01 -.804E+01 -.673E-07   0.608E+01 0.608E+01 0.333E-14   0.196E+01 0.196E+01 0.000E+00   -.571E-02 -.571E-02 0.339E-13
   0.559E+01 -.559E+01 0.929E+01   -.489E+01 0.489E+01 -.902E+01   -.715E+00 0.715E+00 -.269E+00   0.319E-02 -.319E-02 -.361E-02
   0.559E+01 -.559E+01 -.929E+01   -.489E+01 0.489E+01 0.902E+01   -.715E+00 0.715E+00 0.269E+00   0.319E-02 -.319E-02 0.361E-02
   0.170E+01 0.554E+01 0.117E+02   -.123E+01 -.572E+01 -.113E+02   -.485E+00 0.171E+00 -.374E+00   0.803E-02 0.498E-02 -.106E-02
   0.170E+01 0.554E+01 -.117E+02   -.123E+01 -.572E+01 0.113E+02   -.485E+00 0.171E+00 0.374E+00   0.803E-02 0.498E-02 0.106E-02
   -.554E+01 -.170E+01 0.117E+02   0.572E+01 0.123E+01 -.113E+02   -.171E+00 0.485E+00 -.374E+00   -.498E-02 -.803E-02 -.106E-02
   -.554E+01 -.170E+01 -.117E+02   0.572E+01 0.123E+01 0.113E+02   -.171E+00 0.485E+00 0.374E+00   -.498E-02 -.803E-02 0.106E-02
   -.758E+00 0.758E+00 0.126E+02   0.766E+00 -.766E+00 -.107E+02   0.925E-02 -.925E-02 -.187E+01   -.693E-02 0.693E-02 0.268E-02
   -.758E+00 0.758E+00 -.126E+02   0.766E+00 -.766E+00 0.107E+02   0.925E-02 -.925E-02 0.187E+01   -.693E-02 0.693E-02 -.268E-02
   -.559E+01 0.559E+01 0.929E+01   0.489E+01 -.489E+01 -.902E+01   0.715E+00 -.715E+00 -.269E+00   -.319E-02 0.319E-02 -.361E-02
   -.559E+01 0.559E+01 -.929E+01   0.489E+01 -.489E+01 0.902E+01   0.715E+00 -.715E+00 0.269E+00   -.319E-02 0.319E-02 0.361E-02
   -.170E+01 -.554E+01 0.117E+02   0.123E+01 0.572E+01 -.113E+02   0.485E+00 -.171E+00 -.374E+00   -.803E-02 -.498E-02 -.106E-02
   -.170E+01 -.554E+01 -.117E+02   0.123E+01 0.572E+01 0.113E+02   0.485E+00 -.171E+00 0.374E+00   -.803E-02 -.498E-02 0.106E-02
   0.554E+01 0.170E+01 0.117E+02   -.572E+01 -.123E+01 -.113E+02   0.171E+00 -.485E+00 -.374E+00   0.498E-02 0.803E-02 -.106E-02
   0.554E+01 0.170E+01 -.117E+02   -.572E+01 -.123E+01 0.113E+02   0.171E+00 -.485E+00 0.374E+00   0.498E-02 0.803E-02 0.106E-02
   0.758E+00 -.758E+00 0.126E+02   -.766E+00 0.766E+00 -.107E+02   -.925E-02 0.925E-02 -.187E+01   0.693E-02 -.693E-02 0.268E-02
   0.758E+00 -.758E+00 -.126E+02   -.766E+00 0.766E+00 0.107E+02   -.925E-02 0.925E-02 0.187E+01   0.693E-02 -.693E-02 -.268E-02
 -----------------------------------------------------------------------------------------------
   -.798E-04 -.798E-04 -.796E-06   -.301E-13 0.120E-13 -.355E-14   -.668E-15 0.590E-15 -.444E-15   -.531E-07 -.531E-07 0.565E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03059      0.03059      3.99473        -0.015431     -0.015431      0.000000
      0.05224      3.91760      0.00000         0.030818     -0.020537      0.000000
     -0.00695      4.07744      3.99473         0.004910     -0.006156      0.000000
      3.91760      0.05224      0.00000        -0.020537      0.030818      0.000000
      4.07744     -0.00695      3.99473        -0.006156      0.004910      0.000000
      4.02381      4.02381      0.00000         0.000408      0.000408      0.000000
      4.09520      4.09520      3.99473         0.003305      0.003305      0.000000
      1.03090      1.03090      0.00000         0.000000      0.000000      0.000000
      2.03120      2.03120      3.99473         0.015431      0.015431      0.000000
      2.00956      6.13365      0.00000        -0.030818      0.020537      0.000000
      2.06874      5.97382      3.99473        -0.004910      0.006156      0.000000
      6.13365      2.00956      0.00000         0.020537     -0.030818      0.000000
      5.97382      2.06874      3.99473         0.006156     -0.004910      0.000000
      6.02745      6.02745      0.00000        -0.000408     -0.000408      0.000000
      5.95606      5.95606      3.99473        -0.003305     -0.003305      0.000000
      2.09796     -0.03616      2.13638        -0.014656      0.014656     -0.003054
      2.09796     -0.03616      5.85308        -0.014656      0.014656      0.003054
      2.04939      4.01804      2.00265        -0.000279     -0.003826      0.007833
      2.04939      4.01804      5.98681        -0.000279     -0.003826     -0.007833
      6.03322      0.01241      2.00265         0.003826      0.000279      0.007833
      6.03322      0.01241      5.98681         0.003826      0.000279     -0.007833
      6.01648      4.03477      2.08202         0.010490     -0.010490      0.004488
      6.01648      4.03477      5.90744         0.010490     -0.010490     -0.004488
     -0.03616      2.09796      2.13638         0.014656     -0.014656     -0.003054
     -0.03616      2.09796      5.85308         0.014656     -0.014656      0.003054
      0.01241      6.03322      2.00265         0.000279      0.003826      0.007833
      0.01241      6.03322      5.98681         0.000279      0.003826     -0.007833
      4.01804      2.04939      2.00265        -0.003826     -0.000279      0.007833
      4.01804      2.04939      5.98681        -0.003826     -0.000279     -0.007833
      4.03477      6.01648      2.08202        -0.010490      0.010490      0.004488
      4.03477      6.01648      5.90744        -0.010490      0.010490     -0.004488
 -----------------------------------------------------------------------------------
    total drift:                               -0.000080     -0.000080     -0.000001
 d Force = 0.2175714E-02[ 0.175E-02, 0.260E-02]  d Energy = 0.2150626E-02 0.251E-04
 d Force = 0.1768169E+00[ 0.165E+00, 0.189E+00]  d Ewald  = 0.1768288E+00-0.119E-04


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


    POTLOK:  cpu time    1.18: real time    1.19


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.095808    0.095819

 NEB: Tangent
 ----------------------------------------------
     -0.00543     -0.00543      0.00000
      0.04493      0.02793      0.00000
     -0.00834      0.04644      0.00000
      0.02793      0.04493      0.00000
      0.04644     -0.00834      0.00000
      0.03274      0.03274      0.00000
      0.03001      0.03001      0.00000
     -0.68943     -0.68943      0.00000
     -0.00543     -0.00543      0.00000
      0.04494      0.02792      0.00000
     -0.00835      0.04644      0.00000
      0.02792      0.04494      0.00000
      0.04644     -0.00835      0.00000
      0.03274      0.03274      0.00000
      0.03001      0.03001      0.00000
      0.00803      0.00804      0.00000
      0.00803      0.00804      0.00000
      0.02250      0.04328     -0.00246
      0.02250      0.04328      0.00246
      0.04328      0.02249      0.00246
      0.04328      0.02249     -0.00246
      0.01441      0.01441      0.00000
      0.01441      0.01441      0.00000
      0.00804      0.00803      0.00000
      0.00804      0.00803      0.00000
      0.02249      0.04328      0.00246
      0.02249      0.04328     -0.00246
      0.04328      0.02250     -0.00246
      0.04328      0.02250      0.00246
      0.01441      0.01441      0.00000
      0.01441      0.01441      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000033    0.100280    0.000000
 NEB: distance to prev, next image, angle between     0.797841    0.797835  159.882806
 NEB: projections on to tangent (spring, REAL)    -0.000033   -0.000001

  FORCES: max atom, RMS     0.037034    0.018011
  FORCE total and by dimension    0.100280    0.030818
 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    0.22: real time    0.22
     LOOP+:  cpu time   26.39: real time   26.41
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    1.19: real time    1.19
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.06: real time    4.07
       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    5.85: real time    5.86

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.3118996E-02  (-0.1038167E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0010907 magnetization 

 Broyden mixing:
  rms(total) = 0.14466E-01    rms(broyden)= 0.14465E-01
  rms(prec ) = 0.42950E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.95234551
  -1/2 Hartree   DENC   =       -27.17098933
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52109742
  PAW double counting   =      1104.87242848     -114.70975862
  entropy T*S    EENTRO =        -0.00441952
  eigenvalues    EBANDS =       344.59601832
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53823738 eV

  energy without entropy =      -99.53381786  energy(sigma->0) =      -99.53676420


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    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    0.49: real time    0.49
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.19: real time    6.20

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.1367740E-02  (-0.1236335E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0010403 magnetization 

 Broyden mixing:
  rms(total) = 0.49708E-02    rms(broyden)= 0.49708E-02
  rms(prec ) = 0.14308E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0382
  1.0382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.95234551
  -1/2 Hartree   DENC   =       -27.16428016
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51959860
  PAW double counting   =      1104.88782654     -114.72592901
  entropy T*S    EENTRO =        -0.00868860
  eigenvalues    EBANDS =       344.59421948
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53686964 eV

  energy without entropy =      -99.52818104  energy(sigma->0) =      -99.53397344


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.61: real time    4.61
       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    6.37: real time    6.38

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1181384E-03  (-0.9539190E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0010031 magnetization 

 Broyden mixing:
  rms(total) = 0.26721E-02    rms(broyden)= 0.26721E-02
  rms(prec ) = 0.44671E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1500
  0.7801  1.5199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.95234551
  -1/2 Hartree   DENC   =       -27.16886744
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51903464
  PAW double counting   =      1104.89156587     -114.72985725
  entropy T*S    EENTRO =        -0.00873427
  eigenvalues    EBANDS =       344.59859552
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53675150 eV

  energy without entropy =      -99.52801722  energy(sigma->0) =      -99.53384007


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.44: real time    3.44
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.68: real time    4.72

 eigenvalue-minimisations  :   104
 total energy-change (2. order) : 0.5769332E-05  (-0.8975550E-05)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0010031 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2251.95234551
  -1/2 Hartree   DENC   =       -27.16943370
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51855323
  PAW double counting   =      1104.89472978     -114.73317590
  entropy T*S    EENTRO =        -0.00872720
  eigenvalues    EBANDS =       344.59883380
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53674573 eV

  energy without entropy =      -99.52801853  energy(sigma->0) =      -99.53383666


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5871       2 -72.8757       3 -72.3199       4 -72.8757       5 -72.3199
       6 -72.4613       7 -72.4912       8 -72.8074       9 -72.5872      10 -72.8757
      11 -72.3199      12 -72.8757      13 -72.3199      14 -72.4613      15 -72.4912
      16 -72.6036      17 -72.6036      18 -72.7504      19 -72.7504      20 -72.7504
      21 -72.7504      22 -72.6294      23 -72.6294      24 -72.6036      25 -72.6036
      26 -72.7504      27 -72.7504      28 -72.7504      29 -72.7504      30 -72.6294
      31 -72.6294
 
 
 
 E-fermi :   8.2258     XC(G=0): -10.1737     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      -3.2312      2.00000
      2      -1.1628      2.00000
      3      -1.0038      2.00000
      4      -0.9794      2.00000
      5      -0.8881      2.00000
      6      -0.7959      2.00000
      7      -0.6693      2.00000
      8       1.0864      2.00000
      9       1.1190      2.00000
     10       1.1634      2.00000
     11       1.2853      2.00000
     12       1.2999      2.00000
     13       1.3004      2.00000
     14       1.3355      2.00000
     15       1.3545      2.00000
     16       1.4777      2.00000
     17       1.4896      2.00000
     18       1.5868      2.00000
     19       2.1661      2.00000
     20       3.3907      2.00000
     21       3.4641      2.00000
     22       3.4738      2.00000
     23       3.5697      2.00000
     24       3.5846      2.00000
     25       3.6680      2.00000
     26       4.0340      2.00000
     27       4.1450      2.00000
     28       5.1762      2.00000
     29       5.1813      2.00000
     30       5.2104      2.00000
     31       6.4048      2.00000
     32       6.5987      2.00000
     33       6.6959      2.00000
     34       6.9961      2.00000
     35       7.0093      2.00000
     36       7.1598      2.00000
     37       7.2186      2.00000
     38       7.2614      2.00000
     39       7.2992      2.00000
     40       7.3182      2.00000
     41       7.3372      2.00000
     42       7.4158      2.00000
     43       7.5645      2.00003
     44       7.5942      2.00008
     45       7.6712      2.00063
     46       7.8136      2.01306
     47       8.2375      0.90103
     48       8.3314      0.22970
     49       8.4091     -0.02835
     50       8.4610     -0.07013
     51       8.5460     -0.04604
     52       9.0492      0.00000
     53       9.1228      0.00000
     54       9.2037      0.00000
     55       9.2603      0.00000
     56       9.3449      0.00000
     57       9.3674      0.00000
     58       9.3896      0.00000
     59       9.4520      0.00000
     60       9.4917      0.00000
     61       9.5411      0.00000
     62       9.5601      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
  8.444  -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   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.989   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   0.000  -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
  1.141  -0.578  -0.009   0.000  -0.009  -0.003   0.000  -0.003
 -0.578   0.495  -0.016   0.000  -0.016   0.005   0.000   0.005
 -0.009  -0.016   0.857   0.000   0.009  -0.167   0.000  -0.001
  0.000   0.000   0.000   0.820   0.000   0.000  -0.167   0.000
 -0.009  -0.016   0.009   0.000   0.857  -0.001   0.000  -0.167
 -0.003   0.005  -0.167   0.000  -0.001   0.040   0.000   0.000
  0.000   0.000   0.000  -0.167   0.000   0.000   0.042   0.000
 -0.003   0.005  -0.001   0.000  -0.167   0.000   0.000   0.040


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.536746 eV

  energy  without entropy=      -99.528019  energy(sigma->0) =      -99.533837
 
    CHARGE:  cpu time    0.50: real time    0.50
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.63: real time    1.63
    STRESS:  cpu time    2.02: real time    2.02
    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    -750.47980  -750.47980  -751.00138    -9.84757     0.00000     0.00000
  Hartree    13.66970    13.66970    -0.16164    -2.40295     0.00000     0.00000
  E(xc)    -266.54631  -266.54631  -266.81587     0.02842     0.00000     0.00000
  Local     -11.19831   -11.19831     6.23683    12.56536     0.00000     0.00000
  n-local   564.92779   564.92779   567.61634    -0.88058     0.00000     0.00000
  augment   -26.74325   -26.74325   -26.62487     0.01371     0.00000     0.00000
  Kinetic   486.90931   486.90931   484.86460     3.40322     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.20982     4.20982     7.78470     2.87961     0.00000     0.00000
  in kB      13.22578    13.22578    24.45683     9.04674     0.00000     0.00000
  external pressure =       16.97 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
 -----------------------------------------------------------------------------------------------
   0.928E+00 0.928E+00 0.610E-07   -.784E+00 -.784E+00 0.944E-15   -.164E+00 -.164E+00 0.000E+00   0.623E-03 0.623E-03 0.230E-12
   -.701E+01 -.244E+01 0.716E-07   0.676E+01 0.890E+00 0.888E-15   0.279E+00 0.154E+01 0.000E+00   -.106E-02 0.451E-03 -.201E-12
   -.578E+01 -.945E+00 0.267E-08   0.527E+01 0.880E+00 0.172E-14   0.518E+00 0.643E-01 0.000E+00   -.115E-02 -.562E-04 0.182E-12
   -.244E+01 -.701E+01 0.716E-07   0.890E+00 0.676E+01 0.105E-14   0.154E+01 0.279E+00 0.000E+00   0.451E-03 -.106E-02 -.238E-12
   -.945E+00 -.578E+01 0.267E-08   0.880E+00 0.527E+01 0.666E-15   0.643E-01 0.518E+00 0.000E+00   -.562E-04 -.115E-02 0.262E-12
   0.577E+01 0.577E+01 -.468E-08   -.621E+01 -.621E+01 0.222E-14   0.430E+00 0.430E+00 0.000E+00   -.622E-03 -.622E-03 -.171E-12
   0.813E+01 0.813E+01 0.166E-07   -.612E+01 -.612E+01 -.261E-14   -.201E+01 -.201E+01 0.000E+00   0.582E-03 0.582E-03 0.123E-12
   0.490E-04 0.490E-04 0.420E-07   0.372E-05 0.372E-05 0.222E-14   0.000E+00 -.847E-21 0.000E+00   -.201E-05 -.201E-05 -.173E-12
   -.928E+00 -.928E+00 -.139E-06   0.784E+00 0.784E+00 -.117E-14   0.164E+00 0.164E+00 0.000E+00   -.624E-03 -.624E-03 0.143E-12
   0.701E+01 0.244E+01 0.352E-08   -.676E+01 -.890E+00 -.555E-16   -.279E+00 -.154E+01 0.000E+00   0.106E-02 -.450E-03 -.161E-12
   0.578E+01 0.945E+00 0.602E-07   -.527E+01 -.880E+00 -.233E-14   -.518E+00 -.643E-01 0.000E+00   0.115E-02 0.574E-04 0.178E-12
   0.244E+01 0.701E+01 0.352E-08   -.890E+00 -.676E+01 0.183E-14   -.154E+01 -.279E+00 0.000E+00   -.450E-03 0.106E-02 -.278E-12
   0.945E+00 0.578E+01 0.602E-07   -.880E+00 -.527E+01 -.455E-14   -.643E-01 -.518E+00 0.000E+00   0.574E-04 0.115E-02 0.256E-12
   -.577E+01 -.577E+01 -.139E-06   0.621E+01 0.621E+01 0.167E-15   -.430E+00 -.430E+00 0.000E+00   0.624E-03 0.624E-03 -.306E-12
   -.813E+01 -.813E+01 -.797E-07   0.612E+01 0.612E+01 0.200E-14   0.201E+01 0.201E+01 0.000E+00   -.581E-03 -.581E-03 0.278E-12
   0.530E+01 -.530E+01 0.922E+01   -.464E+01 0.464E+01 -.896E+01   -.658E+00 0.658E+00 -.256E+00   -.649E-03 0.647E-03 -.224E-02
   0.530E+01 -.530E+01 -.922E+01   -.464E+01 0.464E+01 0.896E+01   -.658E+00 0.658E+00 0.256E+00   -.649E-03 0.647E-03 0.224E-02
   0.168E+01 0.519E+01 0.118E+02   -.119E+01 -.542E+01 -.114E+02   -.490E+00 0.238E+00 -.382E+00   0.786E-03 -.158E-03 -.202E-02
   0.168E+01 0.519E+01 -.118E+02   -.119E+01 -.542E+01 0.114E+02   -.490E+00 0.238E+00 0.382E+00   0.786E-03 -.158E-03 0.202E-02
   -.519E+01 -.168E+01 0.118E+02   0.542E+01 0.119E+01 -.114E+02   -.238E+00 0.490E+00 -.382E+00   0.160E-03 -.786E-03 -.202E-02
   -.519E+01 -.168E+01 -.118E+02   0.542E+01 0.119E+01 0.114E+02   -.238E+00 0.490E+00 0.382E+00   0.160E-03 -.786E-03 0.202E-02
   -.797E+00 0.797E+00 0.128E+02   0.784E+00 -.784E+00 -.109E+02   0.213E-01 -.213E-01 -.191E+01   -.544E-03 0.545E-03 -.135E-02
   -.797E+00 0.797E+00 -.128E+02   0.784E+00 -.784E+00 0.109E+02   0.213E-01 -.213E-01 0.191E+01   -.544E-03 0.545E-03 0.135E-02
   -.530E+01 0.530E+01 0.922E+01   0.464E+01 -.464E+01 -.896E+01   0.658E+00 -.658E+00 -.256E+00   0.647E-03 -.649E-03 -.224E-02
   -.530E+01 0.530E+01 -.922E+01   0.464E+01 -.464E+01 0.896E+01   0.658E+00 -.658E+00 0.256E+00   0.647E-03 -.649E-03 0.224E-02
   -.168E+01 -.519E+01 0.118E+02   0.119E+01 0.542E+01 -.114E+02   0.490E+00 -.238E+00 -.382E+00   -.786E-03 0.160E-03 -.202E-02
   -.168E+01 -.519E+01 -.118E+02   0.119E+01 0.542E+01 0.114E+02   0.490E+00 -.238E+00 0.382E+00   -.786E-03 0.160E-03 0.202E-02
   0.519E+01 0.168E+01 0.118E+02   -.542E+01 -.119E+01 -.114E+02   0.238E+00 -.490E+00 -.382E+00   -.158E-03 0.786E-03 -.202E-02
   0.519E+01 0.168E+01 -.118E+02   -.542E+01 -.119E+01 0.114E+02   0.238E+00 -.490E+00 0.382E+00   -.158E-03 0.786E-03 0.202E-02
   0.797E+00 -.797E+00 0.128E+02   -.784E+00 0.784E+00 -.109E+02   -.213E-01 0.213E-01 -.191E+01   0.545E-03 -.544E-03 -.135E-02
   0.797E+00 -.797E+00 -.128E+02   -.784E+00 0.784E+00 0.109E+02   -.213E-01 0.213E-01 0.191E+01   0.545E-03 -.544E-03 0.135E-02
 -----------------------------------------------------------------------------------------------
   -.265E-04 -.265E-04 -.544E-06   -.533E-14 0.477E-14 0.711E-14   0.860E-15 -.916E-15 0.222E-15   -.168E-06 -.168E-06 0.355E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02970      0.02970      3.99473        -0.018191     -0.018191      0.000000
      0.05863      3.90927      0.00000         0.027843     -0.008863      0.000000
     -0.00675      4.07555      3.99473         0.006056     -0.000543      0.000000
      3.90927      0.05863      0.00000        -0.008863      0.027843      0.000000
      4.07555     -0.00675      3.99473        -0.000543      0.006056      0.000000
      4.02585      4.02585      0.00000        -0.009405     -0.009405      0.000000
      4.09780      4.09780      3.99473        -0.007560     -0.007560      0.000000
      1.03090      1.03090      0.00000         0.000000      0.000000      0.000000
      2.03209      2.03209      3.99473         0.018191      0.018191      0.000000
      2.00317      6.14199      0.00000        -0.027843      0.008863      0.000000
      2.06854      5.97571      3.99473        -0.006056      0.000543      0.000000
      6.14199      2.00317      0.00000         0.008863     -0.027843      0.000000
      5.97571      2.06854      3.99473         0.000543     -0.006056      0.000000
      6.02541      6.02541      0.00000         0.009405      0.009405      0.000000
      5.95346      5.95346      3.99473         0.007560      0.007560      0.000000
      2.09366     -0.03186      2.13696        -0.006628      0.006628     -0.000046
      2.09366     -0.03186      5.85250        -0.006628      0.006628      0.000046
      2.05029      4.01535      2.00310        -0.001681      0.005843      0.009473
      2.05029      4.01535      5.98636        -0.001681      0.005843     -0.009473
      6.03591      0.01151      2.00310        -0.005843      0.001681      0.009473
      6.03591      0.01151      5.98636        -0.005843      0.001681     -0.009473
      6.01753      4.03373      2.08333         0.008196     -0.008196      0.003194
      6.01753      4.03373      5.90614         0.008196     -0.008196     -0.003194
     -0.03186      2.09366      2.13696         0.006628     -0.006628     -0.000046
     -0.03186      2.09366      5.85250         0.006628     -0.006628      0.000046
      0.01151      6.03591      2.00310         0.001681     -0.005843      0.009473
      0.01151      6.03591      5.98636         0.001681     -0.005843     -0.009473
      4.01535      2.05029      2.00310         0.005843     -0.001681      0.009473
      4.01535      2.05029      5.98636         0.005843     -0.001681     -0.009473
      4.03373      6.01753      2.08333        -0.008196      0.008196      0.003194
      4.03373      6.01753      5.90614        -0.008196      0.008196     -0.003194
 -----------------------------------------------------------------------------------
    total drift:                               -0.000027     -0.000027     -0.000001
 d Force = 0.1733566E-02[ 0.113E-02, 0.233E-02]  d Energy = 0.1692753E-02 0.408E-04
 d Force = 0.2001367E+00[ 0.184E+00, 0.216E+00]  d Ewald  = 0.2001524E+00-0.157E-04


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


    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    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.098411    0.098421

 NEB: Tangent
 ----------------------------------------------
     -0.00510     -0.00510      0.00000
      0.04711      0.02253      0.00000
     -0.01034      0.04653      0.00000
      0.02253      0.04711      0.00000
      0.04653     -0.01034      0.00000
      0.03051      0.03051      0.00000
      0.03109      0.03109      0.00000
     -0.68917     -0.68917      0.00000
     -0.00510     -0.00510      0.00000
      0.04712      0.02251      0.00000
     -0.01034      0.04654      0.00000
      0.02251      0.04712      0.00000
      0.04654     -0.01034      0.00000
      0.03050      0.03050      0.00000
      0.03110      0.03110      0.00000
      0.00829      0.00829      0.00000
      0.00829      0.00829      0.00000
      0.02466      0.04362     -0.00284
      0.02466      0.04362      0.00284
      0.04362      0.02466      0.00284
      0.04362      0.02466     -0.00284
      0.01455      0.01455      0.00000
      0.01455      0.01455      0.00000
      0.00829      0.00829      0.00000
      0.00829      0.00829      0.00000
      0.02466      0.04362      0.00284
      0.02466      0.04362     -0.00284
      0.04362      0.02466     -0.00284
      0.04362      0.02466      0.00284
      0.01455      0.01455      0.00000
      0.01455      0.01455      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000041    0.086095    0.000000
 NEB: distance to prev, next image, angle between     0.802582    0.802573  159.612615
 NEB: projections on to tangent (spring, REAL)    -0.000041   -0.000001

  FORCES: max atom, RMS     0.029220    0.015463
  FORCE total and by dimension    0.086095    0.027843
 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    0.21
     LOOP+:  cpu time   31.43: real time   31.48
   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    4.21: real time    4.22
       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    6.00: real time    6.00

 eigenvalue-minimisations  :   138
 total energy-change (2. order) :-0.1362770E-02  (-0.4309300E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0011411 magnetization 

 Broyden mixing:
  rms(total) = 0.85878E-02    rms(broyden)= 0.85875E-02
  rms(prec ) = 0.27283E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.06522194
  -1/2 Hartree   DENC   =       -27.07302777
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52076976
  PAW double counting   =      1104.89874309     -114.73738568
  entropy T*S    EENTRO =        -0.00356031
  eigenvalues    EBANDS =       344.61118188
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53811427 eV

  energy without entropy =      -99.53455396  energy(sigma->0) =      -99.53692750


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.59: real time    4.60
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.55: real time    0.55
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.40: real time    6.41

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.4872775E-03  (-0.5363198E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0011023 magnetization 

 Broyden mixing:
  rms(total) = 0.30720E-02    rms(broyden)= 0.30720E-02
  rms(prec ) = 0.96370E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9718
  0.9718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.06522194
  -1/2 Hartree   DENC   =       -27.06575181
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51996354
  PAW double counting   =      1104.90724215     -114.74633956
  entropy T*S    EENTRO =        -0.00589772
  eigenvalues    EBANDS =       344.60637920
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53762699 eV

  energy without entropy =      -99.53172927  energy(sigma->0) =      -99.53566108


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




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


    POTLOK:  cpu time    1.12: real time    1.12
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.29: real time    4.30
       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) : 0.5375959E-04  (-0.4050688E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0011023 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.06522194
  -1/2 Hartree   DENC   =       -27.06849868
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51965395
  PAW double counting   =      1104.90884996     -114.74802796
  entropy T*S    EENTRO =        -0.00588503
  eigenvalues    EBANDS =       344.60893815
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53757323 eV

  energy without entropy =      -99.53168820  energy(sigma->0) =      -99.53561155


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5807       2 -72.8763       3 -72.3209       4 -72.8763       5 -72.3209
       6 -72.4670       7 -72.4883       8 -72.7997       9 -72.5807      10 -72.8763
      11 -72.3209      12 -72.8763      13 -72.3209      14 -72.4669      15 -72.4883
      16 -72.6018      17 -72.6018      18 -72.7496      19 -72.7496      20 -72.7496
      21 -72.7496      22 -72.6328      23 -72.6328      24 -72.6018      25 -72.6018
      26 -72.7496      27 -72.7496      28 -72.7496      29 -72.7496      30 -72.6328
      31 -72.6328
 
 
 
 E-fermi :   8.2275     XC(G=0): -10.1737     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      -3.2307      2.00000
      2      -1.1608      2.00000
      3      -1.0055      2.00000
      4      -0.9785      2.00000
      5      -0.8853      2.00000
      6      -0.7951      2.00000
      7      -0.6712      2.00000
      8       1.0896      2.00000
      9       1.1182      2.00000
     10       1.1601      2.00000
     11       1.2822      2.00000
     12       1.3009      2.00000
     13       1.3040      2.00000
     14       1.3371      2.00000
     15       1.3559      2.00000
     16       1.4757      2.00000
     17       1.4930      2.00000
     18       1.5854      2.00000
     19       2.1664      2.00000
     20       3.3905      2.00000
     21       3.4653      2.00000
     22       3.4732      2.00000
     23       3.5705      2.00000
     24       3.5848      2.00000
     25       3.6674      2.00000
     26       4.0347      2.00000
     27       4.1419      2.00000
     28       5.1758      2.00000
     29       5.1823      2.00000
     30       5.2106      2.00000
     31       6.4043      2.00000
     32       6.6001      2.00000
     33       6.6954      2.00000
     34       6.9949      2.00000
     35       7.0120      2.00000
     36       7.1605      2.00000
     37       7.2173      2.00000
     38       7.2607      2.00000
     39       7.3043      2.00000
     40       7.3223      2.00000
     41       7.3357      2.00000
     42       7.4132      2.00000
     43       7.5627      2.00003
     44       7.5922      2.00007
     45       7.6732      2.00063
     46       7.8100      2.01192
     47       8.2358      0.92994
     48       8.3376      0.20696
     49       8.4129     -0.03162
     50       8.4632     -0.07021
     51       8.5441     -0.04771
     52       9.0448      0.00000
     53       9.1277      0.00000
     54       9.2037      0.00000
     55       9.2610      0.00000
     56       9.3389      0.00000
     57       9.3679      0.00000
     58       9.3899      0.00000
     59       9.4549      0.00000
     60       9.4931      0.00000
     61       9.5384      0.00000
     62       9.5593      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
  8.444  -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   1.988   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.989   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   0.000  -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
  1.139  -0.585  -0.009   0.000  -0.009  -0.003   0.000  -0.003
 -0.585   0.504  -0.017   0.000  -0.017   0.005   0.000   0.005
 -0.009  -0.017   0.857   0.000   0.009  -0.166   0.000  -0.001
  0.000   0.000   0.000   0.821   0.000   0.000  -0.167   0.000
 -0.009  -0.017   0.009   0.000   0.857  -0.001   0.000  -0.166
 -0.003   0.005  -0.166   0.000  -0.001   0.040   0.000   0.000
  0.000   0.000   0.000  -0.167   0.000   0.000   0.041   0.000
 -0.003   0.005  -0.001   0.000  -0.166   0.000   0.000   0.040


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.537573 eV

  energy  without entropy=      -99.531688  energy(sigma->0) =      -99.535612
 
    CHARGE:  cpu time    0.48: real time    0.49
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.64: real time    1.64
    STRESS:  cpu time    2.03: real time    2.03
    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    -750.36520  -750.36520  -751.34346    -9.70657     0.00000     0.00000
  Hartree    13.77927    13.77927    -0.49352    -2.43747     0.00000     0.00000
  E(xc)    -266.54639  -266.54639  -266.81927     0.02480     0.00000     0.00000
  Local     -11.45607   -11.45607     6.96225    12.46880     0.00000     0.00000
  n-local   564.95091   564.95091   567.66133    -0.83478     0.00000     0.00000
  augment   -26.74547   -26.74547   -26.62515     0.01126    -0.00001    -0.00001
  Kinetic   486.90596   486.90596   484.84053     3.39467     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.19369     4.19369     7.85339     2.92072     0.00000     0.00000
  in kB      13.17510    13.17510    24.67262     9.17588     0.00000     0.00000
  external pressure =       17.01 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
 -----------------------------------------------------------------------------------------------
   0.932E+00 0.932E+00 0.527E-07   -.802E+00 -.802E+00 -.111E-14   -.141E+00 -.141E+00 0.000E+00   -.145E-02 -.145E-02 -.229E-13
   -.680E+01 -.268E+01 0.912E-07   0.661E+01 0.107E+01 -.155E-14   0.209E+00 0.160E+01 0.000E+00   -.263E-02 0.290E-02 -.402E-14
   -.575E+01 -.101E+01 0.466E-08   0.523E+01 0.933E+00 0.183E-14   0.523E+00 0.749E-01 0.000E+00   -.378E-02 0.361E-02 0.248E-13
   -.268E+01 -.680E+01 0.912E-07   0.107E+01 0.661E+01 -.366E-14   0.160E+01 0.209E+00 0.000E+00   0.290E-02 -.263E-02 0.980E-13
   -.101E+01 -.575E+01 0.466E-08   0.933E+00 0.523E+01 0.366E-14   0.749E-01 0.523E+00 0.000E+00   0.361E-02 -.378E-02 -.139E-12
   0.569E+01 0.569E+01 0.323E-08   -.612E+01 -.612E+01 0.183E-14   0.420E+00 0.420E+00 0.000E+00   -.548E-03 -.548E-03 -.645E-13
   0.810E+01 0.810E+01 0.186E-07   -.609E+01 -.609E+01 -.122E-14   -.202E+01 -.202E+01 0.000E+00   0.345E-02 0.345E-02 0.736E-13
   0.535E-04 0.535E-04 0.419E-07   0.487E-05 0.487E-05 0.416E-14   -.169E-20 0.169E-20 0.000E+00   -.235E-05 -.235E-05 0.368E-13
   -.932E+00 -.932E+00 -.134E-06   0.802E+00 0.802E+00 0.722E-15   0.141E+00 0.141E+00 0.000E+00   0.145E-02 0.145E-02 -.571E-13
   0.680E+01 0.268E+01 0.140E-07   -.661E+01 -.107E+01 0.205E-14   -.209E+00 -.160E+01 0.000E+00   0.263E-02 -.290E-02 0.878E-15
   0.575E+01 0.101E+01 0.576E-07   -.523E+01 -.933E+00 -.255E-14   -.523E+00 -.749E-01 0.000E+00   0.378E-02 -.361E-02 -.595E-13
   0.268E+01 0.680E+01 0.140E-07   -.107E+01 -.661E+01 -.105E-14   -.160E+01 -.209E+00 0.000E+00   -.290E-02 0.263E-02 0.745E-13
   0.101E+01 0.575E+01 0.576E-07   -.933E+00 -.523E+01 -.228E-14   -.749E-01 -.523E+00 0.000E+00   -.361E-02 0.378E-02 -.250E-14
   -.569E+01 -.569E+01 -.138E-06   0.612E+01 0.612E+01 -.411E-14   -.420E+00 -.420E+00 0.000E+00   0.550E-03 0.550E-03 -.884E-13
   -.810E+01 -.810E+01 -.823E-07   0.609E+01 0.609E+01 -.244E-14   0.202E+01 0.202E+01 0.000E+00   -.344E-02 -.344E-02 0.105E-12
   0.512E+01 -.512E+01 0.917E+01   -.450E+01 0.450E+01 -.893E+01   -.624E+00 0.624E+00 -.243E+00   0.172E-03 -.175E-03 0.126E-03
   0.512E+01 -.512E+01 -.917E+01   -.450E+01 0.450E+01 0.893E+01   -.624E+00 0.624E+00 0.243E+00   0.172E-03 -.175E-03 -.126E-03
   0.163E+01 0.498E+01 0.119E+02   -.115E+01 -.525E+01 -.115E+02   -.490E+00 0.270E+00 -.391E+00   0.437E-02 0.153E-02 0.115E-02
   0.163E+01 0.498E+01 -.119E+02   -.115E+01 -.525E+01 0.115E+02   -.490E+00 0.270E+00 0.391E+00   0.437E-02 0.153E-02 -.115E-02
   -.498E+01 -.163E+01 0.119E+02   0.525E+01 0.115E+01 -.115E+02   -.270E+00 0.490E+00 -.391E+00   -.152E-02 -.437E-02 0.115E-02
   -.498E+01 -.163E+01 -.119E+02   0.525E+01 0.115E+01 0.115E+02   -.270E+00 0.490E+00 0.391E+00   -.152E-02 -.437E-02 -.115E-02
   -.784E+00 0.784E+00 0.130E+02   0.770E+00 -.770E+00 -.111E+02   0.221E-01 -.221E-01 -.194E+01   -.370E-02 0.370E-02 0.377E-02
   -.784E+00 0.784E+00 -.130E+02   0.770E+00 -.770E+00 0.111E+02   0.221E-01 -.221E-01 0.194E+01   -.370E-02 0.370E-02 -.377E-02
   -.512E+01 0.512E+01 0.917E+01   0.450E+01 -.450E+01 -.893E+01   0.624E+00 -.624E+00 -.243E+00   -.175E-03 0.172E-03 0.126E-03
   -.512E+01 0.512E+01 -.917E+01   0.450E+01 -.450E+01 0.893E+01   0.624E+00 -.624E+00 0.243E+00   -.175E-03 0.172E-03 -.126E-03
   -.163E+01 -.498E+01 0.119E+02   0.115E+01 0.525E+01 -.115E+02   0.490E+00 -.270E+00 -.391E+00   -.437E-02 -.152E-02 0.115E-02
   -.163E+01 -.498E+01 -.119E+02   0.115E+01 0.525E+01 0.115E+02   0.490E+00 -.270E+00 0.391E+00   -.437E-02 -.152E-02 -.115E-02
   0.498E+01 0.163E+01 0.119E+02   -.525E+01 -.115E+01 -.115E+02   0.270E+00 -.490E+00 -.391E+00   0.153E-02 0.437E-02 0.115E-02
   0.498E+01 0.163E+01 -.119E+02   -.525E+01 -.115E+01 0.115E+02   0.270E+00 -.490E+00 0.391E+00   0.153E-02 0.437E-02 -.115E-02
   0.784E+00 -.784E+00 0.130E+02   -.770E+00 0.770E+00 -.111E+02   -.221E-01 0.221E-01 -.194E+01   0.370E-02 -.370E-02 0.377E-02
   0.784E+00 -.784E+00 -.130E+02   -.770E+00 0.770E+00 0.111E+02   -.221E-01 0.221E-01 0.194E+01   0.370E-02 -.370E-02 -.377E-02
 -----------------------------------------------------------------------------------------------
   0.450E-05 0.450E-05 -.417E-06   -.988E-14 0.888E-14 0.355E-14   0.109E-14 0.572E-15 0.000E+00   -.249E-06 -.249E-06 -.663E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02820      0.02820      3.99473        -0.012951     -0.012951      0.000000
      0.06377      3.90411      0.00000         0.019214     -0.005166      0.000000
     -0.00630      4.07453      3.99473         0.005129     -0.001660      0.000000
      3.90411      0.06377      0.00000        -0.005166      0.019214      0.000000
      4.07453     -0.00630      3.99473        -0.001660      0.005129      0.000000
      4.02635      4.02635      0.00000        -0.011446     -0.011446      0.000000
      4.09869      4.09869      3.99473        -0.009910     -0.009910      0.000000
      1.03090      1.03090      0.00000         0.000000      0.000000      0.000000
      2.03359      2.03359      3.99473         0.012951      0.012951      0.000000
      1.99803      6.14715      0.00000        -0.019214      0.005166      0.000000
      2.06810      5.97672      3.99473        -0.005129      0.001660      0.000000
      6.14715      1.99803      0.00000         0.005166     -0.019214      0.000000
      5.97672      2.06810      3.99473         0.001660     -0.005129      0.000000
      6.02491      6.02491      0.00000         0.011446      0.011446      0.000000
      5.95256      5.95256      3.99473         0.009910      0.009910      0.000000
      2.09096     -0.02916      2.13740        -0.002602      0.002602      0.002136
      2.09096     -0.02916      5.85206        -0.002602      0.002602     -0.002136
      2.05072      4.01428      2.00388        -0.002291      0.008513      0.008335
      2.05072      4.01428      5.98558        -0.002291      0.008513     -0.008335
      6.03698      0.01108      2.00388        -0.008513      0.002291      0.008335
      6.03698      0.01108      5.98558        -0.008513      0.002291     -0.008335
      6.01849      4.03276      2.08424         0.004873     -0.004873      0.000335
      6.01849      4.03276      5.90522         0.004873     -0.004873     -0.000335
     -0.02916      2.09096      2.13740         0.002602     -0.002602      0.002136
     -0.02916      2.09096      5.85206         0.002602     -0.002602     -0.002136
      0.01108      6.03698      2.00388         0.002291     -0.008513      0.008335
      0.01108      6.03698      5.98558         0.002291     -0.008513     -0.008335
      4.01428      2.05072      2.00388         0.008513     -0.002291      0.008335
      4.01428      2.05072      5.98558         0.008513     -0.002291     -0.008335
      4.03276      6.01849      2.08424        -0.004873      0.004873      0.000335
      4.03276      6.01849      5.90522        -0.004873      0.004873     -0.000335
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000004      0.000000
 d Force = 0.8295570E-03[ 0.607E-03, 0.105E-02]  d Energy = 0.8275023E-03 0.205E-05
 d Force = 0.1128750E+00[ 0.107E+00, 0.119E+00]  d Ewald  = 0.1128764E+00-0.144E-05


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


    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    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.100058    0.100066

 NEB: Tangent
 ----------------------------------------------
     -0.00446     -0.00446      0.00000
      0.04842      0.01806      0.00000
     -0.01151      0.04658      0.00000
      0.01806      0.04842      0.00000
      0.04658     -0.01151      0.00000
      0.02850      0.02850      0.00000
      0.03128      0.03128      0.00000
     -0.68897     -0.68897      0.00000
     -0.00446     -0.00446      0.00000
      0.04843      0.01805      0.00000
     -0.01152      0.04658      0.00000
      0.01805      0.04843      0.00000
      0.04658     -0.01152      0.00000
      0.02850      0.02850      0.00000
      0.03128      0.03128      0.00000
      0.00874      0.00874      0.00000
      0.00874      0.00874      0.00000
      0.02645      0.04406     -0.00302
      0.02645      0.04406      0.00302
      0.04406      0.02645      0.00302
      0.04406      0.02645     -0.00302
      0.01456      0.01456      0.00000
      0.01456      0.01456      0.00000
      0.00874      0.00874      0.00000
      0.00874      0.00874      0.00000
      0.02645      0.04406      0.00302
      0.02645      0.04406     -0.00302
      0.04406      0.02645     -0.00302
      0.04406      0.02645      0.00302
      0.01456      0.01456      0.00000
      0.01456      0.01456      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000041    0.068760    0.000000
 NEB: distance to prev, next image, angle between     0.805463    0.805455  159.156277
 NEB: projections on to tangent (spring, REAL)    -0.000041    0.000000

  FORCES: max atom, RMS     0.019897    0.012350
  FORCE total and by dimension    0.068760    0.019214
 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    1.18: real time    1.19
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    4.03: real time    4.03
       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    5.82: real time    5.82

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.1746087E-02  (-0.1041683E-01)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0012569 magnetization 

 Broyden mixing:
  rms(total) = 0.12975E-01    rms(broyden)= 0.12974E-01
  rms(prec ) = 0.42278E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.20254581
  -1/2 Hartree   DENC   =       -26.94627894
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52310602
  PAW double counting   =      1104.91041005     -114.74965560
  entropy T*S    EENTRO =         0.00141194
  eigenvalues    EBANDS =       344.61846506
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53937308 eV

  energy without entropy =      -99.54078502  energy(sigma->0) =      -99.53984372


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




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


    POTLOK:  cpu time    1.15: real time    1.15
    SETDIJ:  cpu time    0.07: real time    0.08
     EDDAV:  cpu time    4.63: real time    4.63
       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) : 0.1077938E-02  (-0.1323686E-02)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0012272 magnetization 

 Broyden mixing:
  rms(total) = 0.49738E-02    rms(broyden)= 0.49737E-02
  rms(prec ) = 0.15799E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9519
  0.9519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.20254581
  -1/2 Hartree   DENC   =       -26.93839020
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52178688
  PAW double counting   =      1104.92328584     -114.76322362
  entropy T*S    EENTRO =        -0.00194262
  eigenvalues    EBANDS =       344.61438192
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53829514 eV

  energy without entropy =      -99.53635252  energy(sigma->0) =      -99.53764760


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




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


    POTLOK:  cpu time    1.14: real time    1.14
    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    0.52: real time    0.52
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    6.24: real time    6.24

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.1493198E-03  (-0.1020476E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0011684 magnetization 

 Broyden mixing:
  rms(total) = 0.25514E-02    rms(broyden)= 0.25514E-02
  rms(prec ) = 0.40488E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1566
  0.7478  1.5654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.20254581
  -1/2 Hartree   DENC   =       -26.94281254
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52130270
  PAW double counting   =      1104.92586043     -114.76593217
  entropy T*S    EENTRO =        -0.00196401
  eigenvalues    EBANDS =       344.61862475
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53814582 eV

  energy without entropy =      -99.53618181  energy(sigma->0) =      -99.53749115


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.38: real time    3.38
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.61: real time    4.62

 eigenvalue-minimisations  :   104
 total energy-change (2. order) : 0.1242100E-05  (-0.8804373E-05)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0011684 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.20254581
  -1/2 Hartree   DENC   =       -26.94316344
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52081031
  PAW double counting   =      1104.92860154     -114.76879068
  entropy T*S    EENTRO =        -0.00188280
  eigenvalues    EBANDS =       344.61852069
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53814458 eV

  energy without entropy =      -99.53626178  energy(sigma->0) =      -99.53751698


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5695       2 -72.8763       3 -72.3216       4 -72.8763       5 -72.3216
       6 -72.4752       7 -72.4894       8 -72.7893       9 -72.5695      10 -72.8763
      11 -72.3216      12 -72.8763      13 -72.3216      14 -72.4751      15 -72.4893
      16 -72.5979      17 -72.5979      18 -72.7485      19 -72.7485      20 -72.7485
      21 -72.7485      22 -72.6390      23 -72.6390      24 -72.5979      25 -72.5979
      26 -72.7485      27 -72.7485      28 -72.7485      29 -72.7485      30 -72.6390
      31 -72.6390
 
 
 
 E-fermi :   8.2307     XC(G=0): -10.1738     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      -3.2302      2.00000
      2      -1.1573      2.00000
      3      -1.0075      2.00000
      4      -0.9773      2.00000
      5      -0.8826      2.00000
      6      -0.7933      2.00000
      7      -0.6755      2.00000
      8       1.0946      2.00000
      9       1.1174      2.00000
     10       1.1553      2.00000
     11       1.2782      2.00000
     12       1.3029      2.00000
     13       1.3079      2.00000
     14       1.3399      2.00000
     15       1.3579      2.00000
     16       1.4723      2.00000
     17       1.4973      2.00000
     18       1.5835      2.00000
     19       2.1657      2.00000
     20       3.3904      2.00000
     21       3.4675      2.00000
     22       3.4723      2.00000
     23       3.5725      2.00000
     24       3.5848      2.00000
     25       3.6664      2.00000
     26       4.0361      2.00000
     27       4.1376      2.00000
     28       5.1750      2.00000
     29       5.1838      2.00000
     30       5.2102      2.00000
     31       6.4031      2.00000
     32       6.6019      2.00000
     33       6.6941      2.00000
     34       6.9933      2.00000
     35       7.0167      2.00000
     36       7.1619      2.00000
     37       7.2162      2.00000
     38       7.2583      2.00000
     39       7.3109      2.00000
     40       7.3281      2.00000
     41       7.3343      2.00000
     42       7.4088      2.00000
     43       7.5607      2.00002
     44       7.5883      2.00005
     45       7.6768      2.00064
     46       7.8043      2.01020
     47       8.2344      0.96845
     48       8.3472      0.17586
     49       8.4180     -0.03450
     50       8.4642     -0.06983
     51       8.5404     -0.05090
     52       9.0382      0.00000
     53       9.1348      0.00000
     54       9.2044      0.00000
     55       9.2623      0.00000
     56       9.3300      0.00000
     57       9.3691      0.00000
     58       9.3900      0.00000
     59       9.4577      0.00000
     60       9.4955      0.00000
     61       9.5342      0.00000
     62       9.5589      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
  8.444  -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   1.989   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.989   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.989   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
  1.140  -0.581  -0.010   0.000  -0.010  -0.002   0.000  -0.002
 -0.581   0.499  -0.016   0.000  -0.016   0.005   0.000   0.005
 -0.010  -0.016   0.859   0.000   0.008  -0.167   0.000  -0.001
  0.000   0.000   0.000   0.825   0.000   0.000  -0.168   0.000
 -0.010  -0.016   0.008   0.000   0.859  -0.001   0.000  -0.167
 -0.002   0.005  -0.167   0.000  -0.001   0.041   0.000   0.000
  0.000   0.000   0.000  -0.168   0.000   0.000   0.042   0.000
 -0.002   0.005  -0.001   0.000  -0.167   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.538145 eV

  energy  without entropy=      -99.536262  energy(sigma->0) =      -99.537517
 
    CHARGE:  cpu time    0.49: real time    0.49
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.64: real time    1.64
    STRESS:  cpu time    2.04: real time    2.05
    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    -750.16759  -750.16759  -751.87601    -9.44336     0.00000     0.00000
  Hartree    13.99812    13.99812    -1.04502    -2.46194     0.00000     0.00000
  E(xc)    -266.54648  -266.54648  -266.82724     0.01902     0.00000     0.00000
  Local     -11.90967   -11.90967     8.08358    12.24360     0.00000     0.00000
  n-local   564.97505   564.97505   567.77467    -0.76429     0.00000     0.00000
  augment   -26.74733   -26.74733   -26.62913     0.00754     0.00000     0.00001
  Kinetic   486.91962   486.91962   484.78949     3.38136     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.19241     4.19241     7.94103     2.98194     0.00000     0.00000
  in kB      13.17109    13.17109    24.94796     9.36822     0.00000     0.00000
  external pressure =       17.10 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
 -----------------------------------------------------------------------------------------------
   0.919E+00 0.919E+00 0.391E-07   -.817E+00 -.817E+00 0.760E-12   -.104E+00 -.104E+00 0.000E+00   0.928E-05 0.928E-05 -.109E-12
   -.647E+01 -.304E+01 0.967E-07   0.637E+01 0.135E+01 0.697E-12   0.101E+00 0.169E+01 0.000E+00   -.120E-02 0.800E-03 0.753E-13
   -.566E+01 -.111E+01 0.676E-08   0.514E+01 0.101E+01 0.441E-12   0.523E+00 0.928E-01 0.000E+00   -.927E-03 0.102E-02 -.799E-13
   -.304E+01 -.647E+01 0.967E-07   0.135E+01 0.637E+01 0.697E-12   0.169E+01 0.101E+00 0.000E+00   0.800E-03 -.120E-02 -.927E-14
   -.111E+01 -.566E+01 0.676E-08   0.101E+01 0.514E+01 0.442E-12   0.928E-01 0.523E+00 0.000E+00   0.102E-02 -.927E-03 -.594E-13
   0.554E+01 0.554E+01 0.647E-08   -.597E+01 -.597E+01 0.700E-13   0.416E+00 0.416E+00 0.000E+00   -.725E-03 -.725E-03 0.787E-13
   0.802E+01 0.802E+01 0.203E-07   -.600E+01 -.600E+01 -.455E-14   -.203E+01 -.203E+01 0.000E+00   0.104E-02 0.104E-02 -.881E-13
   0.605E-04 0.605E-04 0.416E-07   0.655E-05 0.655E-05 0.204E-11   0.169E-20 -.169E-20 0.000E+00   -.272E-05 -.272E-05 0.118E-13
   -.919E+00 -.919E+00 -.125E-06   0.817E+00 0.817E+00 0.754E-12   0.104E+00 0.104E+00 0.000E+00   -.109E-04 -.109E-04 -.593E-14
   0.647E+01 0.304E+01 0.198E-07   -.637E+01 -.135E+01 0.691E-12   -.101E+00 -.169E+01 0.000E+00   0.120E-02 -.797E-03 0.273E-13
   0.566E+01 0.111E+01 0.525E-07   -.514E+01 -.101E+01 0.432E-12   -.523E+00 -.928E-01 0.000E+00   0.925E-03 -.102E-02 -.404E-13
   0.304E+01 0.647E+01 0.198E-07   -.135E+01 -.637E+01 0.689E-12   -.169E+01 -.101E+00 0.000E+00   -.797E-03 0.120E-02 0.348E-13
   0.111E+01 0.566E+01 0.525E-07   -.101E+01 -.514E+01 0.438E-12   -.928E-01 -.523E+00 0.000E+00   -.102E-02 0.925E-03 -.751E-13
   -.554E+01 -.554E+01 -.129E-06   0.597E+01 0.597E+01 0.666E-13   -.416E+00 -.416E+00 0.000E+00   0.727E-03 0.727E-03 0.227E-12
   -.802E+01 -.802E+01 -.822E-07   0.600E+01 0.600E+01 -.555E-14   0.203E+01 0.203E+01 0.000E+00   -.103E-02 -.103E-02 -.264E-12
   0.485E+01 -.485E+01 0.912E+01   -.428E+01 0.428E+01 -.889E+01   -.574E+00 0.574E+00 -.231E+00   -.442E-03 0.440E-03 -.206E-02
   0.485E+01 -.485E+01 -.912E+01   -.428E+01 0.428E+01 0.889E+01   -.574E+00 0.574E+00 0.231E+00   -.442E-03 0.440E-03 0.206E-02
   0.155E+01 0.470E+01 0.120E+02   -.107E+01 -.500E+01 -.116E+02   -.486E+00 0.309E+00 -.405E+00   0.115E-02 -.201E-03 -.161E-02
   0.155E+01 0.470E+01 -.120E+02   -.107E+01 -.500E+01 0.116E+02   -.486E+00 0.309E+00 0.405E+00   0.115E-02 -.201E-03 0.161E-02
   -.470E+01 -.155E+01 0.120E+02   0.500E+01 0.107E+01 -.116E+02   -.309E+00 0.486E+00 -.405E+00   0.204E-03 -.115E-02 -.161E-02
   -.470E+01 -.155E+01 -.120E+02   0.500E+01 0.107E+01 0.116E+02   -.309E+00 0.486E+00 0.405E+00   0.204E-03 -.115E-02 0.161E-02
   -.755E+00 0.755E+00 0.133E+02   0.732E+00 -.732E+00 -.113E+02   0.226E-01 -.226E-01 -.198E+01   -.908E-03 0.910E-03 -.741E-03
   -.755E+00 0.755E+00 -.133E+02   0.732E+00 -.732E+00 0.113E+02   0.226E-01 -.226E-01 0.198E+01   -.908E-03 0.910E-03 0.741E-03
   -.485E+01 0.485E+01 0.912E+01   0.428E+01 -.428E+01 -.889E+01   0.574E+00 -.574E+00 -.231E+00   0.440E-03 -.442E-03 -.206E-02
   -.485E+01 0.485E+01 -.912E+01   0.428E+01 -.428E+01 0.889E+01   0.574E+00 -.574E+00 0.231E+00   0.440E-03 -.442E-03 0.206E-02
   -.155E+01 -.470E+01 0.120E+02   0.107E+01 0.500E+01 -.116E+02   0.486E+00 -.309E+00 -.405E+00   -.115E-02 0.204E-03 -.161E-02
   -.155E+01 -.470E+01 -.120E+02   0.107E+01 0.500E+01 0.116E+02   0.486E+00 -.309E+00 0.405E+00   -.115E-02 0.204E-03 0.161E-02
   0.470E+01 0.155E+01 0.120E+02   -.500E+01 -.107E+01 -.116E+02   0.309E+00 -.486E+00 -.405E+00   -.201E-03 0.115E-02 -.161E-02
   0.470E+01 0.155E+01 -.120E+02   -.500E+01 -.107E+01 0.116E+02   0.309E+00 -.486E+00 0.405E+00   -.201E-03 0.115E-02 0.161E-02
   0.755E+00 -.755E+00 0.133E+02   -.732E+00 0.732E+00 -.113E+02   -.226E-01 0.226E-01 -.198E+01   0.910E-03 -.908E-03 -.741E-03
   0.755E+00 -.755E+00 -.133E+02   -.732E+00 0.732E+00 0.113E+02   -.226E-01 0.226E-01 0.198E+01   0.910E-03 -.908E-03 0.741E-03
 -----------------------------------------------------------------------------------------------
   0.401E-04 0.401E-04 -.305E-06   -.178E-14 0.131E-13 -.355E-14   -.729E-15 0.118E-14 0.000E+00   -.293E-06 -.293E-06 -.118E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02562      0.02562      3.99473        -0.003039     -0.003039      0.000000
      0.07212      3.89603      0.00000         0.003496      0.000350      0.000000
     -0.00542      4.07277      3.99473         0.002126     -0.002450      0.000000
      3.89603      0.07212      0.00000         0.000350      0.003496      0.000000
      4.07277     -0.00542      3.99473        -0.002450      0.002126      0.000000
      4.02643      4.02643      0.00000        -0.012089     -0.012089      0.000000
      4.09945      4.09945      3.99473        -0.009424     -0.009424      0.000000
      1.03090      1.03090      0.00000         0.000000      0.000000      0.000000
      2.03618      2.03618      3.99473         0.003039      0.003039      0.000000
      1.98967      6.15522      0.00000        -0.003496     -0.000350      0.000000
      2.06722      5.97848      3.99473        -0.002126      0.002450      0.000000
      6.15522      1.98967      0.00000        -0.000350     -0.003496      0.000000
      5.97848      2.06722      3.99473         0.002450     -0.002126      0.000000
      6.02482      6.02482      0.00000         0.012089      0.012089      0.000000
      5.95181      5.95181      3.99473         0.009424      0.009424      0.000000
      2.08689     -0.02509      2.13835         0.001919     -0.001919      0.005265
      2.08689     -0.02509      5.85111         0.001919     -0.001919     -0.005265
      2.05124      4.01322      2.00542        -0.001063      0.011731      0.006415
      2.05124      4.01322      5.98404        -0.001063      0.011731     -0.006415
      6.03804      0.01056      2.00542        -0.011731      0.001063      0.006415
      6.03804      0.01056      5.98404        -0.011731      0.001063     -0.006415
      6.01999      4.03126      2.08547        -0.000753      0.000753     -0.002747
      6.01999      4.03126      5.90399        -0.000753      0.000753      0.002747
     -0.02509      2.08689      2.13835        -0.001919      0.001919      0.005265
     -0.02509      2.08689      5.85111        -0.001919      0.001919     -0.005265
      0.01056      6.03804      2.00542         0.001063     -0.011731      0.006415
      0.01056      6.03804      5.98404         0.001063     -0.011731     -0.006415
      4.01322      2.05124      2.00542         0.011731     -0.001063      0.006415
      4.01322      2.05124      5.98404         0.011731     -0.001063     -0.006415
      4.03126      6.01999      2.08547         0.000753     -0.000753     -0.002747
      4.03126      6.01999      5.90399         0.000753     -0.000753      0.002747
 -----------------------------------------------------------------------------------
    total drift:                                0.000040      0.000040      0.000000
 d Force = 0.5758296E-03[ 0.389E-04, 0.111E-02]  d Energy = 0.5713472E-03 0.448E-05
 d Force = 0.1373217E+00[ 0.123E+00, 0.152E+00]  d Ewald  = 0.1373239E+00-0.219E-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    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.102285    0.102290

 NEB: Tangent
 ----------------------------------------------
     -0.00338     -0.00338      0.00000
      0.05046      0.01016      0.00000
     -0.01334      0.04685      0.00000
      0.01016      0.05046      0.00000
      0.04685     -0.01334      0.00000
      0.02471      0.02471      0.00000
      0.03116      0.03116      0.00000
     -0.68838     -0.68838      0.00000
     -0.00338     -0.00338      0.00000
      0.05047      0.01015      0.00000
     -0.01334      0.04685      0.00000
      0.01015      0.05047      0.00000
      0.04685     -0.01334      0.00000
      0.02471      0.02471      0.00000
      0.03117      0.03117      0.00000
      0.00963      0.00963      0.00000
      0.00963      0.00963      0.00000
      0.02949      0.04516     -0.00358
      0.02949      0.04516      0.00358
      0.04516      0.02949      0.00358
      0.04516      0.02949     -0.00358
      0.01450      0.01450      0.00000
      0.01450      0.01450      0.00000
      0.00963      0.00963      0.00000
      0.00963      0.00963      0.00000
      0.02949      0.04516      0.00358
      0.02949      0.04516     -0.00358
      0.04516      0.02949     -0.00358
      0.04516      0.02949      0.00358
      0.01450      0.01450      0.00000
      0.01450      0.01450      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000032    0.051793    0.000000
 NEB: distance to prev, next image, angle between     0.810505    0.810499  158.262913
 NEB: projections on to tangent (spring, REAL)    -0.000032    0.000000

  FORCES: max atom, RMS     0.017096    0.009302
  FORCE total and by dimension    0.051793    0.012089
 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    0.21: real time    0.21
     LOOP+:  cpu time   31.30: real time   31.33
   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    4.12: real time    4.12
       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    5.95: real time    5.95

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1243998E-03  (-0.2057780E-03)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0011509 magnetization 

 Broyden mixing:
  rms(total) = 0.16313E-02    rms(broyden)= 0.16312E-02
  rms(prec ) = 0.49751E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.18833573
  -1/2 Hartree   DENC   =       -26.95963753
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.52016782
  PAW double counting   =      1104.93256378     -114.77292659
  entropy T*S    EENTRO =        -0.00198564
  eigenvalues    EBANDS =       344.62029309
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53827022 eV

  energy without entropy =      -99.53628458  energy(sigma->0) =      -99.53760834


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




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


    POTLOK:  cpu time    1.16: real time    1.16
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    3.39: real time    3.39
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.62: real time    4.62

 eigenvalue-minimisations  :   104
 total energy-change (2. order) : 0.1257034E-04  (-0.1875156E-04)
 number of electron   93.0000000 magnetization 
 augmentation part    -1.0011509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.32931246
  Ewald energy   TEWEN  =     -2252.18833573
  -1/2 Hartree   DENC   =       -26.96120622
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -808.51997950
  PAW double counting   =      1104.93351600     -114.77392011
  entropy T*S    EENTRO =        -0.00214774
  eigenvalues    EBANDS =       344.62188942
  atomic energy  EATOM  =      1659.68123870
  ---------------------------------------------------
  free energy    TOTEN  =       -99.53825765 eV

  energy without entropy =      -99.53610991  energy(sigma->0) =      -99.53754174


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5667       2 -72.8769       3 -72.3207       4 -72.8769       5 -72.3207
       6 -72.4770       7 -72.4903       8 -72.7895       9 -72.5667      10 -72.8769
      11 -72.3207      12 -72.8769      13 -72.3207      14 -72.4770      15 -72.4902
      16 -72.5969      17 -72.5969      18 -72.7482      19 -72.7482      20 -72.7482
      21 -72.7482      22 -72.6403      23 -72.6403      24 -72.5969      25 -72.5969
      26 -72.7482      27 -72.7482      28 -72.7482      29 -72.7482      30 -72.6403
      31 -72.6403
 
 
 
 E-fermi :   8.2317     XC(G=0): -10.1738     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      -3.2302      2.00000
      2      -1.1569      2.00000
      3      -1.0067      2.00000
      4      -0.9773      2.00000
      5      -0.8835      2.00000
      6      -0.7929      2.00000
      7      -0.6763      2.00000
      8       1.0951      2.00000
      9       1.1177      2.00000
     10       1.1554      2.00000
     11       1.2785      2.00000
     12       1.3033      2.00000
     13       1.3069      2.00000
     14       1.3401      2.00000
     15       1.3580      2.00000
     16       1.4722      2.00000
     17       1.4969      2.00000
     18       1.5837      2.00000
     19       2.1651      2.00000
     20       3.3905      2.00000
     21       3.4680      2.00000
     22       3.4723      2.00000
     23       3.5728      2.00000
     24       3.5848      2.00000
     25       3.6662      2.00000
     26       4.0364      2.00000
     27       4.1374      2.00000
     28       5.1750      2.00000
     29       5.1840      2.00000
     30       5.2100      2.00000
     31       6.4029      2.00000
     32       6.6019      2.00000
     33       6.6939      2.00000
     34       6.9937      2.00000
     35       7.0174      2.00000
     36       7.1622      2.00000
     37       7.2168      2.00000
     38       7.2577      2.00000
     39       7.3108      2.00000
     40       7.3276      2.00000
     41       7.3347      2.00000
     42       7.4085      2.00000
     43       7.5610      2.00002
     44       7.5876      2.00005
     45       7.6774      2.00063
     46       7.8039      2.00995
     47       8.2355      0.96731
     48       8.3481      0.17643
     49       8.4183     -0.03350
     50       8.4626     -0.06926
     51       8.5397     -0.05164
     52       9.0379      0.00000
     53       9.1357      0.00000
     54       9.2045      0.00000
     55       9.2624      0.00000
     56       9.3298      0.00000
     57       9.3693      0.00000
     58       9.3897      0.00000
     59       9.4567      0.00000
     60       9.4958      0.00000
     61       9.5337      0.00000
     62       9.5595      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
  8.444  -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   1.989   0.000   0.000  -0.027   0.000   0.000
  0.000   0.000   0.000   1.989   0.000   0.000  -0.027   0.000
  0.000   0.000   0.000   0.000   1.989   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
  1.140  -0.581  -0.011   0.000  -0.011  -0.002   0.000  -0.002
 -0.581   0.499  -0.016   0.000  -0.016   0.005   0.000   0.005
 -0.011  -0.016   0.860   0.000   0.008  -0.167   0.000  -0.001
  0.000   0.000   0.000   0.825   0.000   0.000  -0.168   0.000
 -0.011  -0.016   0.008   0.000   0.860  -0.001   0.000  -0.167
 -0.002   0.005  -0.167   0.000  -0.001   0.041   0.000   0.000
  0.000   0.000   0.000  -0.168   0.000   0.000   0.042   0.000
 -0.002   0.005  -0.001   0.000  -0.167   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -99.538258 eV

  energy  without entropy=      -99.536110  energy(sigma->0) =      -99.537542
 
    CHARGE:  cpu time    0.50: real time    0.50
    FORLOC:  cpu time    0.27: real time    0.27
    FORNL :  cpu time    1.64: real time    1.64
    STRESS:  cpu time    2.02: real time    2.02
    FORCOR:  cpu time    1.33: real time    1.33
    FORHAR:  cpu time    0.56: real time    0.56
    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    -750.12214  -750.12214  -751.95266    -9.38946     0.00000     0.00000
  Hartree    14.04267    14.04267    -1.12262    -2.44871     0.00000     0.00000
  E(xc)    -266.54568  -266.54568  -266.83016     0.01873     0.00000     0.00000
  Local     -11.98672   -11.98672     8.21237    12.18306     0.00000     0.00000
  n-local   564.95614   564.95614   567.80650    -0.75751     0.00000     0.00000
  augment   -26.74555   -26.74555   -26.63127     0.00740     0.00002     0.00001
  Kinetic   486.93030   486.93030   484.77099     3.37297     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.19971     4.19971     7.92384     2.98648     0.00000     0.00000
  in kB      13.19401    13.19401    24.89395     9.38248     0.00000     0.00000
  external pressure =       17.09 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
 -----------------------------------------------------------------------------------------------
   0.904E+00 0.904E+00 0.371E-07   -.812E+00 -.812E+00 -.611E-15   -.983E-01 -.983E-01 0.000E+00   0.441E-02 0.441E-02 -.410E-13
   -.643E+01 -.306E+01 0.946E-07   0.634E+01 0.137E+01 0.144E-14   0.898E-01 0.170E+01 0.000E+00   0.239E-02 -.380E-02 0.109E-12
   -.564E+01 -.111E+01 0.685E-08   0.512E+01 0.101E+01 0.611E-15   0.519E+00 0.961E-01 0.000E+00   0.380E-02 -.406E-02 -.477E-13
   -.306E+01 -.643E+01 0.946E-07   0.137E+01 0.634E+01 0.255E-14   0.170E+01 0.898E-01 0.000E+00   -.380E-02 0.239E-02 0.350E-13
   -.111E+01 -.564E+01 0.685E-08   0.101E+01 0.512E+01 0.999E-15   0.961E-01 0.519E+00 0.000E+00   -.406E-02 0.380E-02 -.303E-13
   0.551E+01 0.551E+01 0.302E-08   -.594E+01 -.594E+01 -.266E-14   0.426E+00 0.426E+00 0.000E+00   -.301E-02 -.301E-02 0.398E-13
   0.797E+01 0.797E+01 0.193E-07   -.597E+01 -.597E+01 -.255E-14   -.201E+01 -.201E+01 0.000E+00   -.275E-02 -.275E-02 0.176E-13
   0.612E-04 0.612E-04 0.415E-07   0.673E-05 0.673E-05 0.239E-14   -.169E-20 0.339E-20 0.000E+00   -.167E-05 -.167E-05 0.102E-12
   -.904E+00 -.904E+00 -.124E-06   0.812E+00 0.812E+00 0.722E-15   0.983E-01 0.983E-01 0.000E+00   -.441E-02 -.441E-02 -.684E-13
   0.643E+01 0.306E+01 0.196E-07   -.634E+01 -.137E+01 0.278E-15   -.898E-01 -.170E+01 0.000E+00   -.239E-02 0.380E-02 0.792E-15
   0.564E+01 0.111E+01 0.512E-07   -.512E+01 -.101E+01 0.150E-14   -.519E+00 -.961E-01 0.000E+00   -.380E-02 0.406E-02 -.529E-13
   0.306E+01 0.643E+01 0.196E-07   -.137E+01 -.634E+01 -.289E-14   -.170E+01 -.898E-01 0.000E+00   0.380E-02 -.239E-02 0.200E-12
   0.111E+01 0.564E+01 0.512E-07   -.101E+01 -.512E+01 -.250E-14   -.961E-01 -.519E+00 0.000E+00   0.406E-02 -.380E-02 0.254E-13
   -.551E+01 -.551E+01 -.125E-06   0.594E+01 0.594E+01 0.250E-14   -.426E+00 -.426E+00 0.000E+00   0.302E-02 0.302E-02 0.105E-12
   -.797E+01 -.797E+01 -.796E-07   0.597E+01 0.597E+01 -.450E-14   0.201E+01 0.201E+01 0.000E+00   0.275E-02 0.275E-02 -.385E-14
   0.484E+01 -.484E+01 0.914E+01   -.426E+01 0.426E+01 -.890E+01   -.570E+00 0.570E+00 -.236E+00   -.433E-02 0.433E-02 0.293E-02
   0.484E+01 -.484E+01 -.914E+01   -.426E+01 0.426E+01 0.890E+01   -.570E+00 0.570E+00 0.236E+00   -.433E-02 0.433E-02 -.293E-02
   0.155E+01 0.470E+01 0.120E+02   -.106E+01 -.499E+01 -.116E+02   -.486E+00 0.301E+00 -.410E+00   -.397E-02 -.470E-02 0.240E-02
   0.155E+01 0.470E+01 -.120E+02   -.106E+01 -.499E+01 0.116E+02   -.486E+00 0.301E+00 0.410E+00   -.397E-02 -.470E-02 -.240E-02
   -.470E+01 -.155E+01 0.120E+02   0.499E+01 0.106E+01 -.116E+02   -.301E+00 0.486E+00 -.410E+00   0.470E-02 0.397E-02 0.240E-02
   -.470E+01 -.155E+01 -.120E+02   0.499E+01 0.106E+01 0.116E+02   -.301E+00 0.486E+00 0.410E+00   0.470E-02 0.397E-02 -.240E-02
   -.748E+00 0.748E+00 0.133E+02   0.719E+00 -.719E+00 -.114E+02   0.236E-01 -.236E-01 -.198E+01   0.387E-02 -.387E-02 0.191E-02
   -.748E+00 0.748E+00 -.133E+02   0.719E+00 -.719E+00 0.114E+02   0.236E-01 -.236E-01 0.198E+01   0.387E-02 -.387E-02 -.191E-02
   -.484E+01 0.484E+01 0.914E+01   0.426E+01 -.426E+01 -.890E+01   0.570E+00 -.570E+00 -.236E+00   0.433E-02 -.433E-02 0.293E-02
   -.484E+01 0.484E+01 -.914E+01   0.426E+01 -.426E+01 0.890E+01   0.570E+00 -.570E+00 0.236E+00   0.433E-02 -.433E-02 -.293E-02
   -.155E+01 -.470E+01 0.120E+02   0.106E+01 0.499E+01 -.116E+02   0.486E+00 -.301E+00 -.410E+00   0.397E-02 0.470E-02 0.240E-02
   -.155E+01 -.470E+01 -.120E+02   0.106E+01 0.499E+01 0.116E+02   0.486E+00 -.301E+00 0.410E+00   0.397E-02 0.470E-02 -.240E-02
   0.470E+01 0.155E+01 0.120E+02   -.499E+01 -.106E+01 -.116E+02   0.301E+00 -.486E+00 -.410E+00   -.470E-02 -.397E-02 0.240E-02
   0.470E+01 0.155E+01 -.120E+02   -.499E+01 -.106E+01 0.116E+02   0.301E+00 -.486E+00 0.410E+00   -.470E-02 -.397E-02 -.240E-02
   0.748E+00 -.748E+00 0.133E+02   -.719E+00 0.719E+00 -.114E+02   -.236E-01 0.236E-01 -.198E+01   -.387E-02 0.387E-02 0.191E-02
   0.748E+00 -.748E+00 -.133E+02   -.719E+00 0.719E+00 0.114E+02   -.236E-01 0.236E-01 0.198E+01   -.387E-02 0.387E-02 -.191E-02
 -----------------------------------------------------------------------------------------------
   0.421E-04 0.421E-04 -.312E-06   0.533E-14 0.121E-13 0.355E-14   -.382E-15 0.829E-15 0.000E+00   -.411E-07 -.411E-07 -.138E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02520      0.02520      3.99473        -0.001411     -0.001411      0.000000
      0.07326      3.89506      0.00000        -0.000141      0.001763      0.000000
     -0.00522      4.07243      3.99473         0.000220     -0.001593      0.000000
      3.89506      0.07326      0.00000         0.001763     -0.000141      0.000000
      4.07243     -0.00522      3.99473        -0.001593      0.000220      0.000000
      4.02586      4.02586      0.00000        -0.009567     -0.009567      0.000000
      4.09909      4.09909      3.99473        -0.005887     -0.005887      0.000000
      1.03090      1.03090      0.00000         0.000000      0.000000      0.000000
      2.03659      2.03659      3.99473         0.001411      0.001411      0.000000
      1.98854      6.15620      0.00000         0.000141     -0.001763      0.000000
      2.06702      5.97883      3.99473        -0.000220      0.001593      0.000000
      6.15620      1.98854      0.00000        -0.001763      0.000141      0.000000
      5.97883      2.06702      3.99473         0.001593     -0.000220      0.000000
      6.02540      6.02540      0.00000         0.009567      0.009567      0.000000
      5.95217      5.95217      3.99473         0.005887      0.005887      0.000000
      2.08650     -0.02470      2.13875         0.002170     -0.002170      0.003790
      2.08650     -0.02470      5.85072         0.002170     -0.002170     -0.003790
      2.05126      4.01367      2.00591         0.000121      0.010428      0.004955
      2.05126      4.01367      5.98355         0.000121      0.010428     -0.004955
      6.03759      0.01054      2.00591        -0.010428     -0.000121      0.004955
      6.03759      0.01054      5.98355        -0.010428     -0.000121     -0.004955
      6.02011      4.03115      2.08547        -0.001870      0.001870     -0.002292
      6.02011      4.03115      5.90399        -0.001870      0.001870      0.002292
     -0.02470      2.08650      2.13875        -0.002170      0.002170      0.003790
     -0.02470      2.08650      5.85072        -0.002170      0.002170     -0.003790
      0.01054      6.03759      2.00591        -0.000121     -0.010428      0.004955
      0.01054      6.03759      5.98355        -0.000121     -0.010428     -0.004955
      4.01367      2.05126      2.00591         0.010428      0.000121      0.004955
      4.01367      2.05126      5.98355         0.010428      0.000121     -0.004955
      4.03115      6.02011      2.08547         0.001870     -0.001870     -0.002292
      4.03115      6.02011      5.90399         0.001870     -0.001870      0.002292
 -----------------------------------------------------------------------------------
    total drift:                                0.000042      0.000042      0.000000
 d Force = 0.1083840E-03[ 0.821E-04, 0.135E-03]  d Energy = 0.1130715E-03-0.469E-05
 d Force =-0.1420918E-01[-0.145E-01,-0.139E-01]  d Ewald  =-0.1421008E-01 0.904E-06


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


    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    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):     0.102628    0.102633

 NEB: Tangent
 ----------------------------------------------
     -0.00310     -0.00310      0.00000
      0.05078      0.00834      0.00000
     -0.01336      0.04691      0.00000
      0.00834      0.05078      0.00000
      0.04691     -0.01336      0.00000
      0.02366      0.02366      0.00000
      0.03083      0.03083      0.00000
     -0.68825     -0.68825      0.00000
     -0.00310     -0.00310      0.00000
      0.05079      0.00834      0.00000
     -0.01336      0.04692      0.00000
      0.00834      0.05079      0.00000
      0.04692     -0.01336      0.00000
      0.02365      0.02365      0.00000
      0.03084      0.03084      0.00000
      0.00999      0.00999      0.00000
      0.00999      0.00999      0.00000
      0.03003      0.04562     -0.00382
      0.03003      0.04562      0.00382
      0.04562      0.03003      0.00382
      0.04562      0.03003     -0.00382
      0.01439      0.01439      0.00000
      0.01439      0.01439      0.00000
      0.00999      0.00999      0.00000
      0.00999      0.00999      0.00000
      0.03003      0.04562      0.00382
      0.03003      0.04562     -0.00382
      0.04562      0.03003     -0.00382
      0.04562      0.03003      0.00382
      0.01439      0.01439      0.00000
      0.01439      0.01439      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000024    0.041786    0.000000
 NEB: distance to prev, next image, angle between     0.811539    0.811534  158.158571
 NEB: projections on to tangent (spring, REAL)    -0.000024    0.000000

  FORCES: max atom, RMS     0.013530    0.007505
  FORCE total and by dimension    0.041786    0.010428
 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


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

