
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node051.cluster
Date:   Wed Mar 22 19:17:04 2023
Arch:   x86_64
Pid:    48752
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.73 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  426 bands from LCAO basis set

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Au             Pd              
             Au     Au      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Au          
                PPd            APd                
          Pd             Au             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:21:11  -172.634973
iter:   2 19:22:38  -160.853785  -1.33  -1.21
iter:   3 19:24:05  -165.711538  -1.42  -1.27
iter:   4 19:25:32  -171.738767  -1.04  -1.27
iter:   5 19:26:59  -151.391149  -0.74  -1.31
iter:   6 19:28:25  -139.846411  -1.72  -1.69
iter:   7 19:29:54  -136.452090  -1.88  -1.79
iter:   8 19:31:22  -136.296718  -2.31  -1.81
iter:   9 19:32:49  -135.194278  -2.36  -1.90
iter:  10 19:34:18  -134.190534  -2.37  -1.98
iter:  11 19:35:44  -133.880185  -3.00  -2.10
iter:  12 19:37:08  -133.715270  -2.96  -2.14
iter:  13 19:38:33  -133.589269c -2.99  -2.23
iter:  14 19:39:56  -133.533856c -3.07  -2.33
iter:  15 19:41:15  -133.635250c -3.27  -2.48
iter:  16 19:42:39  -133.461044c -3.76  -2.47
iter:  17 19:44:06  -133.440857c -3.86  -2.65
iter:  18 19:45:32  -133.436547c -4.02  -2.79
iter:  19 19:46:57  -133.425506c -4.02  -2.83
iter:  20 19:48:22  -133.424531c -4.56  -2.93
iter:  21 19:49:46  -133.422565c -4.37  -2.97
iter:  22 19:51:12  -133.429081c -5.00  -3.07
iter:  23 19:52:38  -133.423345c -4.56  -3.05
iter:  24 19:54:03  -133.422039c -4.85  -3.18
iter:  25 19:55:28  -133.421194c -5.33  -3.40
iter:  26 19:56:52  -133.420938c -5.74  -3.69
iter:  27 19:58:17  -133.420652c -5.88  -3.70
iter:  28 19:59:41  -133.420167c -6.02  -4.00c
iter:  29 20:01:06  -133.420268c -6.47  -4.03c
iter:  30 20:02:32  -133.420170c -6.86  -4.17c
iter:  31 20:03:58  -133.420158c -6.71  -4.20c
iter:  32 20:05:24  -133.420071c -7.08  -4.30c
iter:  33 20:06:48  -133.420153c -6.97  -4.30c
iter:  34 20:08:08  -133.420042c -7.42c -4.48c

Converged after 34 iterations.

Dipole moment: (-156.673774, 0.961299, -0.016668) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -216.502485
Potential:      +21.205682
External:        +0.000000
XC:             +66.526765
Entropy (-ST):   -2.518962
Local:           -3.390524
--------------------------
Free energy:   -134.679523
Extrapolated:  -133.420042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43837    1.45745
  0   350     -0.43032    1.42505
  0   351     -0.41170    1.34586
  0   352     -0.39900    1.28880

  1   349     -0.39169    1.25495
  1   350     -0.38036    1.20126
  1   351     -0.34835    1.04398
  1   352     -0.32568    0.93075


Fermi level: -0.33955

No gap

Forces in eV/Ang:
  0 Pd    0.12246    0.02450    0.32991
  1 Pd    0.06568   -0.05132    0.48237
  2 Pd    0.03757   -0.08266    0.01121
  3 Pd   -0.00873   -0.01878    0.14449
  4 Pd   -0.02568    0.02347   -0.51529
  5 Pd   -0.15005    0.12207   -0.44859
  6 Pd   -0.02891   -0.17614   -0.19811
  7 Pd    0.14636    0.06473   -0.17840
  8 Pd   -0.07316   -0.19729    0.00820
  9 Pd   -0.00412    0.12218   -0.02419
 10 Au   -0.16380   -0.19578   -0.00596
 11 Pd   -0.16762    0.29373    0.16233
 12 Pd    0.23036   -0.17015    0.03622
 13 Pd    0.16782    0.21625    0.07481
 14 Pd   -0.10926   -0.03274   -0.21427
 15 Pd   -0.23263   -0.18344   -0.20326
 16 Pd    0.08039   -0.31482   -0.05903
 17 Pd    0.37990   -0.14330    0.39898
 18 Pd    0.13778   -0.00513    0.21374
 19 Pd   -0.02759   -0.02666   -0.02685
 20 Pd   -0.07231   -0.14445   -0.14849
 21 Au   -0.46332    0.01284    0.35492
 22 Pd   -0.09441   -0.15682   -0.35937
 23 Au    0.15164   -0.21114   -0.07609
 24 Pd   -0.00060   -0.13660    0.32938
 25 Pd    0.07185   -0.05545    0.18144
 26 Pd    0.01071    0.04480    0.11743
 27 Pd    0.08353   -0.04469    0.01512
 28 Pd   -0.21995    0.28730   -0.53305
 29 Pd   -0.20505    0.05137   -0.59498
 30 Au    0.18996    0.29668   -0.37366
 31 Au   -0.10308   -0.35930   -0.48558
 32 Pd    0.05940    0.16912   -0.19799
 33 Pd    0.10847   -0.18427   -0.26479
 34 Au   -0.20827    0.32764    0.06357
 35 Au    0.11642   -0.12912   -0.07145
 36 Au   -0.01996    0.01479    0.37782
 37 Pd    0.01391   -0.39007    0.19799
 38 Au    0.17173    0.20209    0.12696
 39 Pd   -0.02069    0.25750    0.09161
 40 Pd    0.15771   -0.11287    0.60879
 41 Pd   -0.04260    0.03784    0.33493
 42 Pd   -0.31220    0.06747    0.27778
 43 Pd   -0.05778    0.18766    0.39681
 44 Au    0.10024    0.28562    0.44290
 45 Pd    0.15738    0.11393   -0.13393
 46 Pd    0.05682    0.30248   -0.62146

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                                         Pd        
                    Au             Pd              
              Au    Au      PPd    Pd              
              Pd      Au     Pd                    
        Pd             PPd            Au           
                PPd             Pd                 
           Pd            PAu             Au        
                    Pd     Pd      Pd              
              Pd    APd     Pd     Au              
              Pd      Pd     Pd                    
        Pd             Pd             Pd           
                 Pd     Pd      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.293132    0.002450   10.032991    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082640    2.193513   10.048237    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591864    4.022583   10.820507    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792048    1.830326   10.833836    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278318    3.666755   11.587244    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470694    1.477971   11.593914    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970774    3.280354   12.438349    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.193115    1.105796   12.440320    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683198    2.911798   13.278367    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894916    0.745100   13.275128    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.366913    2.545507   14.096337    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571344    0.395814   14.113166    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099108    2.181630   14.919942    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297667    0.021625   14.923801    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781995    1.828930   15.714280    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564844    4.012505   15.715381    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493738    1.434281   16.549190    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318876    3.650078   16.594991    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192257    1.098809   17.395854    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970906    3.295301   17.371794    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888096    0.718436   18.179017    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.644182    2.932811   18.229358    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578666    0.350759   18.977316    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.398456    2.543972   19.005644    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871199    4.383630   10.032938    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673630    6.590391   10.018144    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179550    8.432620   10.831130    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391646    6.225025   10.820899    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849263    8.090428   11.585468    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055567    5.868190   11.579275    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.583034    7.724926   12.420794    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.758544    5.460683   12.409602    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286826    7.345729   13.257747    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496547    5.111744   13.251067    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.952838    6.995139   14.103290    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.190121    4.750819   14.089788    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.664448    6.597414   14.954102    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872649    4.358283   14.936119    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.400466    6.249703   15.748402    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176410    8.453889   15.744868    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091843    5.851766   16.615972    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.866998    8.065482   16.588586    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.737631    5.503360   17.402258    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.558260    7.714023   17.414161    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.495724    5.158733   18.238156    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296624    7.340210   18.180474    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.979347    6.992624   18.951107    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:10:18  -144.579091  -1.18
iter:   2 20:11:44  -162.107048  -1.29  -1.75
iter:   3 20:13:08  -138.481798  -1.64  -1.55
iter:   4 20:14:35  -135.308666  -2.39  -1.94
iter:   5 20:16:01  -134.656303  -2.60  -2.18
iter:   6 20:17:31  -133.992284  -3.18  -2.22
iter:   7 20:18:59  -133.905032  -3.29  -2.52
iter:   8 20:20:30  -133.844623c -3.45  -2.61
iter:   9 20:22:00  -133.836373c -3.67  -2.79
iter:  10 20:23:30  -133.843433c -4.24  -2.88
iter:  11 20:25:00  -133.829335c -4.63  -2.89
iter:  12 20:26:31  -133.821983c -4.56  -2.97
iter:  13 20:28:02  -133.826627c -4.41  -3.12
iter:  14 20:29:32  -133.822348c -4.98  -3.21
iter:  15 20:31:02  -133.821002c -5.00  -3.33
iter:  16 20:32:32  -133.820435c -5.10  -3.53
iter:  17 20:34:03  -133.820538c -5.37  -3.72
iter:  18 20:35:22  -133.820239c -5.91  -3.81
iter:  19 20:36:49  -133.820560c -6.12  -3.85
iter:  20 20:38:16  -133.819953c -6.13  -3.84
iter:  21 20:39:40  -133.820119c -6.57  -4.10c
iter:  22 20:41:04  -133.819961c -6.55  -4.15c
iter:  23 20:42:28  -133.820019c -6.93  -4.26c
iter:  24 20:43:53  -133.820022c -6.94  -4.36c
iter:  25 20:45:19  -133.820179c -7.05  -4.50c
iter:  26 20:46:46  -133.820080c -7.31  -4.40c
iter:  27 20:48:13  -133.820147c -7.47c -4.69c

Converged after 27 iterations.

Dipole moment: (-155.437343, 0.675236, -0.020182) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -224.186919
Potential:      +27.602004
External:        +0.000000
XC:             +67.397561
Entropy (-ST):   -2.514332
Local:           -3.375628
--------------------------
Free energy:   -135.077314
Extrapolated:  -133.820147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45151    1.46980
  0   350     -0.43265    1.39314
  0   351     -0.41835    1.33106
  0   352     -0.40451    1.26810

  1   349     -0.40079    1.25072
  1   350     -0.39051    1.20196
  1   351     -0.35653    1.03489
  1   352     -0.33561    0.93039


Fermi level: -0.34955

No gap

Forces in eV/Ang:
  0 Pd    0.12419    0.05558    0.02100
  1 Pd    0.04543   -0.04077    0.16078
  2 Pd    0.08154   -0.09656   -0.09830
  3 Pd    0.02346    0.00154    0.00310
  4 Pd   -0.02885   -0.01195   -0.28627
  5 Pd   -0.06383    0.08998   -0.28240
  6 Pd   -0.10389   -0.00222    0.05887
  7 Pd   -0.02175    0.15222    0.07173
  8 Pd   -0.03752   -0.03715   -0.06158
  9 Pd   -0.01825    0.03779   -0.03669
 10 Au    0.10609    0.02932   -0.06906
 11 Pd   -0.02172   -0.10484   -0.04230
 12 Pd   -0.02980   -0.02862   -0.04265
 13 Pd    0.05546    0.00423   -0.02641
 14 Pd    0.03603   -0.05275    0.05340
 15 Pd    0.04378   -0.04132    0.13858
 16 Pd    0.00034    0.00568    0.04810
 17 Pd    0.06918    0.01318    0.11943
 18 Pd    0.09042   -0.02782    0.17564
 19 Pd    0.00017   -0.08761    0.06720
 20 Pd   -0.06948    0.03878   -0.04686
 21 Au   -0.06627    0.06814    0.13901
 22 Pd   -0.04904    0.00720   -0.11533
 23 Au   -0.07650   -0.12936   -0.09183
 24 Pd   -0.04128   -0.15695   -0.01679
 25 Pd    0.06641   -0.03157    0.02665
 26 Pd    0.03225    0.00738   -0.01149
 27 Pd    0.04743   -0.06099   -0.07803
 28 Pd   -0.03546    0.03840   -0.22780
 29 Pd   -0.07030    0.03693   -0.29151
 30 Au   -0.21879    0.01257    0.23163
 31 Au   -0.09707    0.18589    0.26145
 32 Pd    0.00300    0.00274   -0.00711
 33 Pd    0.00505    0.02985   -0.02529
 34 Au    0.08679   -0.07222   -0.05703
 35 Au    0.05750   -0.04103   -0.01684
 36 Au   -0.03838    0.02951   -0.12304
 37 Pd   -0.04445    0.03702   -0.05113
 38 Au    0.06191   -0.08417   -0.01535
 39 Pd    0.02312    0.05437    0.00463
 40 Pd   -0.00840   -0.13030    0.12859
 41 Pd   -0.02088    0.02593   -0.08899
 42 Pd    0.02776   -0.05236    0.21647
 43 Pd    0.05940    0.02358    0.26904
 44 Au   -0.03527    0.00867    0.12709
 45 Pd    0.03794    0.09131   -0.00118
 46 Pd    0.01486    0.19822   -0.15505

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                                         Pd        
                    Au             Pd              
             Au     Au      PPd    Pd              
              Pd       Au    Pd                    
        Pd             PPd            Au           
                 Pd             Pd                 
           Pd            PAu             Au        
                    Pd     Pd      Pd              
              Pd    APd     Pd     Au              
              Pd      Pd     Pd                    
        Pd             Pd             Pd           
                 Pd     Pd      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.310251    0.009458   10.042550    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089353    2.187653   10.077378    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602180    4.009544   10.809288    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794595    1.830101   10.837311    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274401    3.665868   11.542763    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460019    1.491092   11.551322    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958038    3.276299   12.440943    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.193733    1.124938   12.444838    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677247    2.903215   13.271365    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892699    0.752138   13.270329    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375751    2.544707   14.088157    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565200    0.389920   14.111732    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.100598    2.174627   14.915749    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307749    0.026779   14.922334    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783841    1.822074   15.715888    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564934    4.003734   15.727157    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495510    1.428159   16.553526    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.335128    3.648526   16.617513    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205769    1.095455   17.420938    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970331    3.284512   17.379050    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878438    0.719845   18.170354    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.626471    2.941033   18.253214    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570914    0.348219   18.956125    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.392805    2.524340   18.993298    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866373    4.362388   10.038080    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682920    6.585515   10.025161    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183540    8.434446   10.832321    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398976    6.216950   10.812128    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840389    8.101096   11.547421    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042952    5.873603   11.532466    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.561618    7.732784   12.439747    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.745005    5.474613   12.429619    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288456    7.349693   13.252651    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499474    5.111253   13.242412    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.958469    6.993780   14.098011    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.199333    4.743252   14.086286    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.659543    6.601173   14.947898    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867766    4.354193   14.934425    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.411385    6.244245   15.749349    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178660    8.465778   15.747382    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094263    5.834142   16.644084    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.863646    8.069321   16.585428    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.734140    5.498709   17.433482    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563940    7.720817   17.454079    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.493772    5.165900   18.262518    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.304439    7.353310   18.177450    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.982304    7.022254   18.919637    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:50:21  -136.519727  -1.78
iter:   2 20:51:48  -139.011471  -1.94  -2.05
iter:   3 20:53:14  -137.843920  -2.18  -1.95
iter:   4 20:54:40  -134.114001  -2.88  -1.99
iter:   5 20:56:08  -133.986530  -3.29  -2.65
iter:   6 20:57:36  -133.951680c -3.97  -2.74
iter:   7 20:59:03  -133.942520c -4.13  -2.89
iter:   8 21:00:29  -133.935209c -4.13  -2.98
iter:   9 21:01:56  -133.929496c -4.63  -3.07
iter:  10 21:03:22  -133.927821c -4.94  -3.22
iter:  11 21:04:51  -133.927106c -4.88  -3.34
iter:  12 21:06:20  -133.927326c -5.20  -3.53
iter:  13 21:07:47  -133.926885c -5.61  -3.63
iter:  14 21:09:16  -133.927328c -5.62  -3.69
iter:  15 21:10:44  -133.927277c -5.70  -3.76
iter:  16 21:12:13  -133.926574c -6.10  -3.62
iter:  17 21:13:40  -133.926363c -6.13  -3.96
iter:  18 21:15:07  -133.926186c -6.33  -4.10c
iter:  19 21:16:33  -133.926112c -6.66  -4.24c
iter:  20 21:18:01  -133.926179c -6.97  -4.34c
iter:  21 21:19:28  -133.926104c -6.98  -4.44c
iter:  22 21:20:57  -133.926223c -7.21  -4.42c
iter:  23 21:22:24  -133.926191c -7.59c -4.51c

Converged after 23 iterations.

Dipole moment: (-155.344611, 0.694212, -0.023282) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -227.736781
Potential:      +30.452536
External:        +0.000000
XC:             +68.016715
Entropy (-ST):   -2.498098
Local:           -3.409611
--------------------------
Free energy:   -135.175240
Extrapolated:  -133.926191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45874    1.46518
  0   350     -0.43513    1.36777
  0   351     -0.42355    1.31670
  0   352     -0.40917    1.25062

  1   349     -0.40762    1.24332
  1   350     -0.39656    1.19067
  1   351     -0.36543    1.03732
  1   352     -0.34082    0.91453


Fermi level: -0.35796

No gap

Forces in eV/Ang:
  0 Pd    0.06865   -0.01787    0.08013
  1 Pd    0.04951   -0.04655   -0.02038
  2 Pd   -0.05865    0.05367   -0.03308
  3 Pd   -0.00504    0.02300   -0.04655
  4 Pd   -0.02459    0.02307   -0.11543
  5 Pd    0.02834   -0.01636   -0.11609
  6 Pd   -0.00676    0.12461    0.07905
  7 Pd   -0.11469   -0.02617    0.07912
  8 Pd    0.03864    0.05591   -0.00987
  9 Pd    0.00381   -0.05056   -0.00788
 10 Au   -0.02415    0.06007   -0.05276
 11 Pd    0.01860    0.00369   -0.07880
 12 Pd   -0.04121    0.03180    0.05027
 13 Pd   -0.00581   -0.06004    0.07038
 14 Pd    0.06435    0.02971    0.05842
 15 Pd    0.06065    0.01624    0.10581
 16 Pd    0.02707    0.04800   -0.06197
 17 Pd   -0.03036    0.01744    0.00179
 18 Pd    0.00309   -0.01481    0.05974
 19 Pd    0.02871   -0.06217    0.03350
 20 Pd    0.00209    0.11293    0.02058
 21 Au    0.02495    0.02969    0.08745
 22 Pd   -0.05973    0.07135    0.00940
 23 Au   -0.11073   -0.05923   -0.01767
 24 Pd    0.03623   -0.07108    0.04646
 25 Pd    0.06459   -0.05643    0.08521
 26 Pd   -0.01119    0.00150   -0.01976
 27 Pd   -0.06917    0.03682   -0.02596
 28 Pd    0.01123   -0.02752   -0.10632
 29 Pd    0.01591   -0.00763   -0.10951
 30 Au   -0.04925    0.05567    0.03303
 31 Au   -0.05098    0.02035    0.00713
 32 Pd   -0.00680   -0.03505    0.00416
 33 Pd    0.00042    0.00198    0.00701
 34 Au   -0.08180   -0.05054   -0.05722
 35 Au   -0.02640    0.04465   -0.05928
 36 Au    0.08608   -0.03328    0.15243
 37 Pd    0.01918    0.04046    0.04275
 38 Au   -0.03961   -0.06680    0.01154
 39 Pd    0.03045   -0.08812   -0.06584
 40 Pd   -0.02509   -0.07701   -0.05513
 41 Pd    0.03968   -0.04955   -0.22078
 42 Pd    0.09930   -0.00488    0.04744
 43 Pd    0.06825   -0.06886    0.05161
 44 Au   -0.00664   -0.02448    0.03169
 45 Pd   -0.03030    0.00000    0.01120
 46 Pd   -0.00489    0.11163    0.05450

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                                         Pd        
                    Au             Pd              
             Au     Au      PPd    Pd              
              Pd       Au    Pd                    
        Pd             PPd            Au           
                 Pd             Pd                 
           Pd            PAu             Au        
                    Pd     Pd      Pd              
              Pd    APd     Pd     Au              
              Pd      Pd     Pd                    
        Pd             Pd             Pd           
                 Pd     Pd      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.325178    0.009805   10.057530    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098068    2.179674   10.087652    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598753    4.011171   10.801499    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794795    1.832721   10.833665    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269915    3.668519   11.510497    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458960    1.494280   11.520012    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952709    3.289090   12.450305    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180808    1.128638   12.454980    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679507    2.905955   13.267826    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892386    0.749083   13.267591    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374844    2.550612   14.078898    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564391    0.390100   14.102584    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.097435    2.175121   14.920673    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311462    0.022480   14.930868    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791679    1.823175   15.722301    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570995    4.001649   15.742881    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499891    1.430077   16.547088    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.339195    3.649281   16.627750    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211558    1.092476   17.438026    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973477    3.273094   17.385450    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874979    0.733256   18.169042    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.620756    2.947530   18.274101    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560428    0.355139   18.947942    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.378260    2.509184   18.986490    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869150    4.345677   10.047445    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694390    6.576641   10.039021    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183596    8.435515   10.831007    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393521    6.218434   10.806064    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837443    8.103064   11.518351    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.039391    5.874818   11.499660    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.549441    7.744005   12.448022    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.733568    5.479715   12.434434    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288531    7.347761   13.250256    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501160    5.110240   13.238759    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.949171    6.989082   14.089605    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.199933    4.745366   14.077436    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.668263    6.598477   14.966624    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868529    4.355438   14.940235    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.411279    6.235426   15.751829    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183020    8.460587   15.740742    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092954    5.818078   16.650514    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867098    8.064802   16.559381    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.743230    5.496930   17.451537    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573863    7.715831   17.476304    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.492890    5.167036   18.277290    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.304329    7.358441   18.176997    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.983048    7.047747   18.911913    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:24:37  -134.833185  -2.17
iter:   2 21:25:55  -137.221574  -2.31  -2.26
iter:   3 21:27:18  -135.058472  -2.60  -2.03
iter:   4 21:28:46  -134.008211  -3.41  -2.26
iter:   5 21:30:08  -133.999313  -3.90  -3.00
iter:   6 21:31:26  -133.982812c -4.22  -2.98
iter:   7 21:32:50  -133.981390c -4.57  -3.23
iter:   8 21:34:15  -133.980078c -4.88  -3.30
iter:   9 21:35:41  -133.979506c -5.10  -3.43
iter:  10 21:37:06  -133.980311c -5.23  -3.55
iter:  11 21:38:33  -133.979198c -5.52  -3.45
iter:  12 21:39:59  -133.978072c -5.70  -3.73
iter:  13 21:41:28  -133.978098c -6.07  -3.75
iter:  14 21:42:57  -133.977954c -6.04  -3.91
iter:  15 21:44:25  -133.978009c -6.19  -4.07c
iter:  16 21:45:52  -133.977973c -6.67  -4.24c
iter:  17 21:47:20  -133.978102c -6.72  -4.26c
iter:  18 21:48:48  -133.977844c -6.93  -4.21c
iter:  19 21:50:16  -133.977948c -7.01  -4.40c
iter:  20 21:51:43  -133.977904c -7.32  -4.59c
iter:  21 21:53:10  -133.977947c -7.63c -4.68c

Converged after 21 iterations.

Dipole moment: (-154.666708, 1.166864, -0.022297) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -230.102356
Potential:      +32.353226
External:        +0.000000
XC:             +68.403339
Entropy (-ST):   -2.484924
Local:           -3.389695
--------------------------
Free energy:   -135.220409
Extrapolated:  -133.977947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46933    1.46899
  0   350     -0.44077    1.35048
  0   351     -0.43110    1.30736
  0   352     -0.41694    1.24197

  1   349     -0.41737    1.24395
  1   350     -0.40437    1.18195
  1   351     -0.37434    1.03384
  1   352     -0.34754    0.90018


Fermi level: -0.36757

No gap

Forces in eV/Ang:
  0 Pd    0.02588   -0.03219    0.02226
  1 Pd    0.03046   -0.02892   -0.03472
  2 Pd   -0.05583    0.05198   -0.00530
  3 Pd   -0.00763    0.00051   -0.01713
  4 Pd   -0.00776    0.01745   -0.03441
  5 Pd    0.02379   -0.01042   -0.03854
  6 Pd    0.00035    0.01779    0.05148
  7 Pd   -0.02588   -0.01600    0.06249
  8 Pd    0.02040    0.05674    0.00657
  9 Pd   -0.00375    0.00977   -0.01097
 10 Au   -0.03466    0.03202   -0.02919
 11 Pd    0.01190    0.00815   -0.07992
 12 Pd   -0.01812    0.02650    0.05473
 13 Pd   -0.02650   -0.02481    0.07043
 14 Pd    0.03526    0.03039    0.00759
 15 Pd    0.03987    0.00615    0.05039
 16 Pd    0.02388   -0.00545   -0.06458
 17 Pd   -0.03739   -0.01359   -0.03603
 18 Pd   -0.03280   -0.00732   -0.00215
 19 Pd    0.01881    0.00303    0.02329
 20 Pd    0.03141    0.03945    0.00075
 21 Au    0.03665    0.02385    0.06116
 22 Pd   -0.04630    0.03586   -0.02145
 23 Au   -0.07132   -0.01477    0.03174
 24 Pd    0.03565   -0.01764   -0.00089
 25 Pd    0.03037   -0.03076    0.03187
 26 Pd   -0.00938   -0.00594   -0.00657
 27 Pd   -0.05079    0.04689    0.00556
 28 Pd    0.01967   -0.03868   -0.03395
 29 Pd    0.01206   -0.00973   -0.03828
 30 Au   -0.01112   -0.02094    0.03843
 31 Au    0.01952    0.03135    0.02849
 32 Pd   -0.05746   -0.02970   -0.02646
 33 Pd   -0.04337    0.03158   -0.00418
 34 Au    0.01124   -0.04242   -0.07791
 35 Au   -0.06260    0.02556   -0.04756
 36 Au    0.02590   -0.04245    0.04504
 37 Pd    0.04036    0.03974    0.06133
 38 Au    0.00313   -0.04471    0.02019
 39 Pd    0.01072   -0.06409   -0.01005
 40 Pd    0.02100   -0.00804   -0.04917
 41 Pd    0.02329   -0.03453   -0.07443
 42 Pd    0.01692    0.02986    0.01547
 43 Pd    0.00726   -0.00710    0.01370
 44 Au    0.03245   -0.04075    0.03224
 45 Pd    0.00267   -0.02393    0.00972
 46 Pd   -0.01059    0.05294    0.02072

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                                         Pd        
                    Au             Pd              
             Au     Au      PPd    Pd              
              Pd       Au    Pd                    
        Pd             PPd            Au           
                 Pd             Pd                 
           Pd            PAu             Au        
                    Pd     Pd      Pd              
              Pd    APd     Pd     Au              
              Pd      Pd     Pd                    
        Pd             Pd             Pd           
                 Pd     Pd      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.336931    0.006039   10.067999    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106799    2.171586   10.091316    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590688    4.017518   10.796478    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794047    1.833508   10.830797    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266618    3.671994   11.486625    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460255    1.496078   11.496258    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948970    3.294646   12.461206    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173284    1.130561   12.468229    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682246    2.913838   13.266658    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891320    0.751185   13.264171    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.370134    2.556833   14.070110    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564585    0.391213   14.087347    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094444    2.177871   14.930219    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310485    0.018660   14.944540    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799654    1.827098   15.725161    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578559    4.000073   15.757039    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505491    1.427978   16.535491    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.338164    3.646736   16.629885    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210703    1.089848   17.447546    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977239    3.268271   17.392204    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877123    0.743416   18.166951    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.620717    2.954662   18.294944    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548409    0.362084   18.937649    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.362030    2.498479   18.987219    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874830    4.333971   10.051820    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704383    6.568145   10.049873    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182818    8.435314   10.830066    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385262    6.224851   10.803698    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837636    8.100033   11.496540    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.037612    5.874672   11.474425    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.540937    7.746134   12.458797    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.730699    5.487614   12.442481    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279879    7.343564   13.243996    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495565    5.114382   13.234886    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.948547    6.981557   14.074022    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.192028    4.748467   14.066475    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.674129    6.591604   14.979338    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874372    4.360433   14.951919    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.413990    6.225295   15.756253    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186353    8.451501   15.737796    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096685    5.808747   16.650880    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871162    8.058706   16.540065    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.747279    5.500520   17.465319    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578801    7.714805   17.492809    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.497692    5.162843   18.292016    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.306414    7.358663   18.177558    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.982231    7.069504   18.906063    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:55:15  -134.526493  -2.32
iter:   2 21:56:41  -135.884670  -2.53  -2.39
iter:   3 21:58:06  -134.889866  -2.79  -2.14
iter:   4 21:59:34  -134.016356  -3.54  -2.28
iter:   5 22:01:01  -134.012231  -4.14  -3.10
iter:   6 22:02:28  -134.006270c -4.51  -3.12
iter:   7 22:03:55  -134.003538c -4.69  -3.25
iter:   8 22:05:22  -134.002863c -4.96  -3.40
iter:   9 22:06:50  -134.003019c -5.19  -3.49
iter:  10 22:08:18  -134.001835c -5.34  -3.48
iter:  11 22:09:46  -134.001679c -5.56  -3.69
iter:  12 22:11:11  -134.001079c -5.95  -3.86
iter:  13 22:12:37  -134.001310c -6.01  -3.81
iter:  14 22:14:03  -134.001274c -6.05  -4.02c
iter:  15 22:15:29  -134.001235c -6.45  -4.18c
iter:  16 22:16:55  -134.001150c -6.58  -4.25c
iter:  17 22:18:20  -134.001002c -6.70  -4.34c
iter:  18 22:19:45  -134.001083c -7.27  -4.42c
iter:  19 22:21:10  -134.001053c -7.42c -4.46c

Converged after 19 iterations.

Dipole moment: (-153.921825, 1.656260, -0.021352) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -231.643667
Potential:      +33.584362
External:        +0.000000
XC:             +68.676234
Entropy (-ST):   -2.476084
Local:           -3.379940
--------------------------
Free energy:   -135.239095
Extrapolated:  -134.001053

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47894    1.47500
  0   350     -0.44689    1.34191
  0   351     -0.43739    1.29931
  0   352     -0.42438    1.23899

  1   349     -0.42617    1.24742
  1   350     -0.41269    1.18319
  1   351     -0.38198    1.03170
  1   352     -0.35386    0.89157


Fermi level: -0.37564

No gap

Forces in eV/Ang:
  0 Pd   -0.01554   -0.02122   -0.00254
  1 Pd    0.00092   -0.00578   -0.01422
  2 Pd   -0.01495    0.00417    0.01594
  3 Pd    0.00827   -0.02292    0.01518
  4 Pd    0.00311    0.00312    0.01973
  5 Pd    0.01509   -0.00423    0.01456
  6 Pd    0.01355   -0.00808    0.01256
  7 Pd    0.01710   -0.00745    0.02013
  8 Pd   -0.01031    0.02808    0.00846
  9 Pd   -0.00121   -0.00032    0.01802
 10 Au   -0.01564    0.00531   -0.01890
 11 Pd   -0.02169    0.00615   -0.03791
 12 Pd    0.00450    0.01590    0.03761
 13 Pd   -0.00840   -0.01111    0.02295
 14 Pd    0.00861    0.00253   -0.01385
 15 Pd    0.01363   -0.00610    0.02427
 16 Pd   -0.01418   -0.01691   -0.02054
 17 Pd   -0.01583   -0.02972   -0.02908
 18 Pd   -0.02237    0.00493   -0.01892
 19 Pd    0.00253    0.03709    0.01128
 20 Pd    0.01258   -0.00293   -0.03120
 21 Au    0.00403    0.02818    0.00461
 22 Pd   -0.01459   -0.00016   -0.02624
 23 Au   -0.00754    0.00072    0.02233
 24 Pd    0.01408    0.02501   -0.00121
 25 Pd   -0.01155    0.00763   -0.02537
 26 Pd    0.01191   -0.00813    0.00934
 27 Pd    0.00135    0.01330    0.00853
 28 Pd    0.01177   -0.01433    0.00199
 29 Pd    0.01130   -0.02299    0.00940
 30 Au    0.01745    0.00418    0.00573
 31 Au    0.00363   -0.03090   -0.01373
 32 Pd   -0.01241    0.00231    0.00929
 33 Pd   -0.02742    0.00645    0.00569
 34 Au   -0.01646    0.02110   -0.04497
 35 Au   -0.01850    0.00124   -0.02038
 36 Au    0.00962   -0.00610    0.01171
 37 Pd   -0.00822    0.00725    0.02836
 38 Au    0.01144   -0.00219    0.02595
 39 Pd    0.01273   -0.02297   -0.01317
 40 Pd    0.02291    0.02981   -0.04667
 41 Pd   -0.00378    0.00272   -0.01318
 42 Pd   -0.00419    0.03094    0.01357
 43 Pd   -0.01622   -0.00841   -0.00918
 44 Au    0.04145   -0.00923    0.00914
 45 Pd    0.01882   -0.02807    0.00228
 46 Pd   -0.01581   -0.01461    0.00713

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                                         Pd        
                    Au             Pd              
             Au     Au      PPd    Pd              
              Pd       Au    Pd                    
        Pd             PPd            Au           
                 Pd             Pd                 
           Pd            PAu             Au        
                    Pd     Pd      Pd              
              Pd    APd     Pd     Au              
              Pd      Pd     Pd                    
        Pd             Pd             Pd           
                 Pd     Pd      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.336644    0.003380   10.068716    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107890    2.170022   10.090014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588264    4.018572   10.797487    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794939    1.831110   10.832000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266550    3.672684   11.486070    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462102    1.495830   11.495099    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949920    3.294718   12.464083    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174033    1.130108   12.472176    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681430    2.917901   13.267332    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891062    0.751199   13.265780    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.368226    2.558356   14.066915    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562311    0.391591   14.081311    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094335    2.180039   14.935307    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309444    0.016767   14.948438    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801672    1.827735   15.724302    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581189    3.999335   15.761760    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504449    1.426264   16.532108    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.336106    3.643369   16.626823    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208236    1.090060   17.446697    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977965    3.271620   17.394329    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878632    0.744515   18.163349    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.621413    2.958667   18.297658    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545480    0.363023   18.933818    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.359130    2.497291   18.989585    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876934    4.335251   10.051953    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704284    6.568030   10.048213    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184099    8.434380   10.830860    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384502    6.226928   10.804186    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839072    8.097966   11.494359    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.038746    5.872121   11.472656    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.541377    7.746769   12.461253    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.730570    5.485591   12.442590    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277649    7.343228   13.244586    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491936    5.115676   13.235313    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.946757    6.982697   14.067266    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.189209    4.749017   14.063050    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.675910    6.590253   14.981714    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873947    4.362157   14.956025    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.415412    6.223623   15.759460    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188221    8.447802   15.735825    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099383    5.810802   16.645416    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871211    8.058339   16.535801    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.747730    5.504125   17.468482    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577801    7.713506   17.493730    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.502584    5.161184   18.294432    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.308586    7.355670   18.177984    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.980375    7.070388   18.906575    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:23:15  -134.034000  -3.49
iter:   2 22:24:42  -134.484208  -3.58  -3.01
iter:   3 22:26:09  -134.011221  -3.88  -2.38
iter:   4 22:27:36  -134.005394  -5.09  -3.36
iter:   5 22:29:03  -134.005576c -5.57  -3.67
iter:   6 22:30:30  -134.004923c -5.72  -3.74
iter:   7 22:31:54  -134.004877c -5.81  -3.86
iter:   8 22:33:19  -134.004878c -6.21  -4.02c
iter:   9 22:34:44  -134.004918c -6.29  -4.10c
iter:  10 22:36:08  -134.004857c -6.66  -4.31c
iter:  11 22:37:33  -134.004809c -6.89  -4.34c
iter:  12 22:38:57  -134.004812c -7.14  -4.47c
iter:  13 22:40:23  -134.004722c -7.23  -4.61c
iter:  14 22:41:48  -134.004794c -7.57c -4.63c

Converged after 14 iterations.

Dipole moment: (-153.949368, 1.866352, -0.021652) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -231.891124
Potential:      +33.796997
External:        +0.000000
XC:             +68.705458
Entropy (-ST):   -2.476082
Local:           -3.378084
--------------------------
Free energy:   -135.242834
Extrapolated:  -134.004794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48063    1.47776
  0   350     -0.44798    1.34246
  0   351     -0.43849    1.29990
  0   352     -0.42619    1.24294

  1   349     -0.42721    1.24772
  1   350     -0.41429    1.18621
  1   351     -0.38279    1.03089
  1   352     -0.35496    0.89218


Fermi level: -0.37661

No gap

Forces in eV/Ang:
  0 Pd   -0.00706   -0.00678    0.00710
  1 Pd    0.00036   -0.00197    0.01158
  2 Pd    0.00265   -0.00442    0.00775
  3 Pd    0.00194   -0.00842    0.01222
  4 Pd    0.00226   -0.00268    0.00532
  5 Pd    0.00697   -0.00033    0.00820
  6 Pd    0.00747   -0.02033   -0.00639
  7 Pd    0.02059   -0.00311    0.00036
  8 Pd   -0.01373    0.00599    0.01172
  9 Pd   -0.01120    0.01574    0.00536
 10 Au   -0.00859   -0.01629   -0.00707
 11 Pd   -0.00571    0.00383   -0.01711
 12 Pd    0.00719   -0.00440    0.01405
 13 Pd   -0.00003    0.00230    0.00019
 14 Pd   -0.00104    0.00919   -0.00819
 15 Pd   -0.00241    0.00092    0.01472
 16 Pd   -0.01275   -0.00613   -0.00421
 17 Pd   -0.00412   -0.01418   -0.00614
 18 Pd   -0.00244   -0.00534   -0.00622
 19 Pd    0.00221    0.02134    0.01702
 20 Pd    0.00163    0.00604   -0.03000
 21 Au   -0.00595    0.01948    0.00232
 22 Pd   -0.01162    0.00417   -0.02361
 23 Au    0.00189    0.00105    0.00666
 24 Pd    0.00280    0.00546   -0.00110
 25 Pd   -0.00867    0.00907   -0.00715
 26 Pd    0.00450   -0.00474    0.00790
 27 Pd    0.00460   -0.00059    0.00827
 28 Pd    0.01361   -0.01075   -0.00448
 29 Pd    0.00009   -0.01223   -0.00005
 30 Au    0.00655   -0.00583   -0.00839
 31 Au    0.00570   -0.00360   -0.00624
 32 Pd   -0.01658    0.00608    0.00316
 33 Pd   -0.01664    0.01319    0.00488
 34 Au    0.01011    0.00309   -0.02840
 35 Au   -0.00359   -0.00099   -0.00697
 36 Au   -0.00944   -0.00225   -0.00741
 37 Pd    0.00102    0.00738    0.00902
 38 Au    0.00552   -0.00088    0.01263
 39 Pd   -0.00636    0.00417   -0.00378
 40 Pd    0.01062    0.01537   -0.03069
 41 Pd   -0.00532    0.00137   -0.00890
 42 Pd    0.00935    0.01399    0.01667
 43 Pd   -0.00180   -0.01241    0.00075
 44 Au    0.02951   -0.00084    0.01609
 45 Pd    0.00754   -0.01010    0.00014
 46 Pd   -0.01001   -0.01121   -0.00443

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.415    38.414   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    164.622   164.622   1.3% ||
Hamiltonian:                                29.388     0.104   0.0% |
 Atomic:                                    11.906    11.130   0.1% |
  XC Correction:                             0.776     0.776   0.0% |
 Calculate atomic Hamiltonians:             12.286    12.286   0.1% |
 Communicate:                                0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 5.023     5.023   0.0% |
LCAO initialization:                       119.889     0.397   0.0% |
 LCAO eigensolver:                           7.271     0.003   0.0% |
  Calculate projections:                     0.057     0.057   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.539     0.539   0.0% |
  Potential matrix:                          6.575     6.575   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                             110.609   110.609   0.9% |
 Set positions (LCAO WFS):                   1.612     0.337   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.930     0.930   0.0% |
  ST tci:                                    0.274     0.274   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                1.263     1.263   0.0% |
Redistribute:                                0.054     0.054   0.0% |
SCF-cycle:                               11906.663  2416.289  19.6% |-------|
 Davidson:                                7933.161  1577.684  12.8% |----|
  Apply H:                                 893.293   878.801   7.1% |--|
   HMM T:                                   14.492    14.492   0.1% |
  Subspace diag:                          1268.461     0.051   0.0% |
   calc_h_matrix:                          935.223   178.677   1.5% ||
    Apply H:                               756.546   742.224   6.0% |-|
     HMM T:                                 14.322    14.322   0.1% |
   diagonalize:                             23.608    23.608   0.2% |
   rotate_psi:                             309.580   309.580   2.5% ||
  calc. matrices:                         2864.298  1185.443   9.6% |---|
   Apply H:                               1678.855  1648.659  13.4% |----|
    HMM T:                                  30.196    30.196   0.2% |
  diagonalize:                             729.018   729.018   5.9% |-|
  rotate_psi:                              600.407   600.407   4.9% |-|
 Density:                                  902.707     0.010   0.0% |
  Atomic density matrices:                   2.214     2.214   0.0% |
  Mix:                                     331.665   331.665   2.7% ||
  Multipole moments:                         0.120     0.120   0.0% |
  Pseudo density:                          568.699   568.689   4.6% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              625.560     2.281   0.0% |
  Atomic:                                  247.664   229.917   1.9% ||
   XC Correction:                           17.748    17.748   0.1% |
  Calculate atomic Hamiltonians:           262.679   262.679   2.1% ||
  Communicate:                               0.146     0.146   0.0% |
  Poisson:                                   1.151     1.151   0.0% |
  XC 3D grid:                              111.639   111.639   0.9% |
 Orthonormalize:                            28.946     0.004   0.0% |
  calc_s_matrix:                             4.822     4.822   0.0% |
  inverse-cholesky:                          0.401     0.401   0.0% |
  projections:                              16.153    16.153   0.1% |
  rotate_psi_s:                              7.566     7.566   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      51.136    51.136   0.4% |
-------------------------------------------------------------------
Total:                                             12311.431 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 22:42:15 2023
