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

User:   lacmarco@node048.cluster
Date:   Thu Mar 23 06:24:57 2023
Arch:   x86_64
Pid:    91562
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: -10760468.648328

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: 224.62 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PAu            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Au              
             Pd     Au      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd    Au       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 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Au     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 Au     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 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     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 Pd     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 Au     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 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    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 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     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 Pd     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 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 06:29:18  -175.785184
iter:   2 06:30:39  -164.475172  -1.32  -1.21
iter:   3 06:32:11  -168.602343  -1.45  -1.27
iter:   4 06:33:45  -176.585097  -0.98  -1.27
iter:   5 06:35:08  -157.605784  -0.65  -1.30
iter:   6 06:36:29  -143.884528  -1.73  -1.71
iter:   7 06:37:52  -138.628451  -1.78  -1.80
iter:   8 06:39:14  -138.063876  -2.58  -1.83
iter:   9 06:40:35  -137.370556  -1.96  -1.91
iter:  10 06:41:56  -137.555660  -2.59  -2.07
iter:  11 06:43:17  -136.837050  -2.90  -2.06
iter:  12 06:44:40  -136.507366  -3.02  -2.19
iter:  13 06:46:02  -136.334176  -2.96  -2.26
iter:  14 06:47:25  -136.285874c -3.17  -2.32
iter:  15 06:48:48  -136.329148c -3.65  -2.38
iter:  16 06:50:10  -136.325800c -3.20  -2.45
iter:  17 06:51:33  -136.227733c -3.56  -2.54
iter:  18 06:52:56  -136.220924c -4.26  -2.83
iter:  19 06:54:18  -136.213173c -4.58  -2.95
iter:  20 06:55:39  -136.206463c -4.36  -3.04
iter:  21 06:57:04  -136.206493c -4.84  -3.32
iter:  22 06:58:27  -136.206558c -5.49  -3.44
iter:  23 06:59:51  -136.204878c -5.41  -3.40
iter:  24 07:01:15  -136.204770c -5.70  -3.63
iter:  25 07:02:37  -136.204546c -6.40  -3.70
iter:  26 07:04:00  -136.204708c -6.00  -3.74
iter:  27 07:05:04  -136.204943c -6.22  -3.87
iter:  28 07:06:08  -136.205102c -6.53  -3.96
iter:  29 07:07:13  -136.205019c -6.96  -4.04c
iter:  30 07:08:34  -136.204997c -6.89  -4.08c
iter:  31 07:09:57  -136.204974c -7.12  -4.16c
iter:  32 07:11:20  -136.204890c -7.04  -4.20c
iter:  33 07:12:43  -136.204869c -7.29  -4.24c
iter:  34 07:14:05  -136.204807c -7.37  -4.31c
iter:  35 07:15:29  -136.204849c -7.84c -4.41c

Converged after 35 iterations.

Dipole moment: (-156.564269, 0.764777, -0.060918) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -215.231518
Potential:      +20.315153
External:        +0.000000
XC:             +63.209113
Entropy (-ST):   -2.493568
Local:           -3.250812
--------------------------
Free energy:   -137.451634
Extrapolated:  -136.204849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.36940    1.53331
  0   355     -0.35729    1.48858
  0   356     -0.33635    1.40488
  0   357     -0.31631    1.31790

  1   354     -0.31367    1.30599
  1   355     -0.30247    1.25437
  1   356     -0.28656    1.17860
  1   357     -0.26603    1.07772


Fermi level: -0.25045

No gap

Forces in eV/Ang:
  0 Pd    0.10012   -0.04305    0.15297
  1 Pd    0.08822   -0.05091    0.19255
  2 Pd   -0.01168    0.02167    0.11241
  3 Pd    0.02970    0.10148   -0.02065
  4 Pd   -0.21675    0.24623   -0.50193
  5 Pd   -0.23531    0.30789   -0.50645
  6 Au    0.11791    0.22694   -0.10518
  7 Au    0.09941    0.25652   -0.57728
  8 Pd    0.03011   -0.01550    0.01526
  9 Pd    0.34498    0.08392    0.06553
 10 Au   -0.18232    0.45822   -0.08430
 11 Pd   -0.36908   -0.01490    0.13111
 12 Pd    0.23946    0.30011    0.22926
 13 Au   -0.17020   -0.18764    0.42197
 14 Pd   -0.02336    0.27855   -0.21915
 15 Pd   -0.21599    0.29515    0.02163
 16 Au   -0.14031   -0.00841    0.46412
 17 Pd    0.15680    0.07081    0.07862
 18 Pd    0.01321    0.07155    0.50804
 19 Pd    0.08519    0.04135    0.14832
 20 Au   -0.02646    0.14854    0.55950
 21 Pd    0.03146    0.16153   -0.03803
 22 Pd   -0.02057   -0.02721   -0.29820
 23 Pd   -0.07924    0.05647   -0.30731
 24 Pd    0.14643   -0.04034    0.33883
 25 Pd    0.09557   -0.22818    0.23342
 26 Pd    0.01024    0.01670   -0.16029
 27 Pd    0.00790   -0.15924   -0.08192
 28 Au   -0.24115    0.07245   -0.68930
 29 Pd   -0.08818   -0.03492   -0.38383
 30 Au   -0.29089   -0.26313   -0.35469
 31 Pd   -0.00381   -0.11504   -0.02981
 32 Au    0.39006   -0.51116   -0.21493
 33 Pd   -0.05404   -0.20450    0.02628
 34 Pd    0.19280   -0.18372    0.21612
 35 Pd    0.06318    0.10215    0.21823
 36 Pd   -0.18725   -0.24773    0.11386
 37 Pd    0.04065    0.08002    0.07012
 38 Pd   -0.17433   -0.31660    0.19403
 39 Au    0.18103   -0.01911    0.07108
 40 Pd    0.20211   -0.15992   -0.01763
 41 Pd    0.23013   -0.29317    0.00804
 42 Pd    0.07143   -0.02171    0.19967
 43 Pd    0.03642   -0.26165    0.44058
 44 Pd   -0.16077    0.03692   -0.17497
 45 Pd   -0.16708   -0.04278    0.02482
 46 Au    0.00692    0.02133    0.01931
 47 Pd    0.05050   -0.00720   -0.35991

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290898   -0.004305   10.015297    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084894    2.193554   10.019255    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586939    4.033016   10.830628    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795891    1.842352   10.817321    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259211    3.689032   11.588580    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462169    1.496552   11.588128    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.985456    3.320661   12.447642    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.188420    1.124974   12.400432    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693525    2.929977   13.279072    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929825    0.741274   13.284100    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365061    2.610908   14.088504    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.551199    0.364950   14.110045    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.100018    2.228656   14.939246    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263866   -0.018764   14.958516    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790584    1.860059   15.713792    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566507    4.060364   15.737870    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.471668    1.464923   16.601505    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296566    3.671489   16.562955    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179800    1.106478   17.425283    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982184    3.302103   17.389312    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.892682    0.747736   18.249816    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693660    2.947679   18.190063    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586050    0.363720   18.983433    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375369    2.570733   18.982522    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885901    4.393256   10.033883    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676001    6.573117   10.023342    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179503    8.429809   10.803358    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384083    6.213570   10.811194    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.847143    8.068943   11.569843    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067254    5.859561   11.600390    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.534948    7.668944   12.422691    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768470    5.485109   12.455179    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.319892    7.277701   13.256054    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480295    5.109722   13.280174    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992945    6.944004   14.118545    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184797    4.773946   14.118756    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647719    6.571162   14.927706    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875323    4.405292   14.923332    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365860    6.197834   15.755110    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.196582    8.426228   15.742815    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096283    5.847061   16.553330    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894271    8.032381   16.555897    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775995    5.494442   17.394447    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.567680    7.669092   17.418538    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469623    5.133863   18.176369    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264178    7.324539   18.196348    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.179171    4.765864   19.015184    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.978715    6.961656   18.977261    ( 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 07:17:44  -144.809180  -1.22
iter:   2 07:19:17  -138.980359  -1.71  -1.83
iter:   3 07:20:49  -139.125588  -2.30  -2.10
iter:   4 07:22:21  -138.644554  -2.60  -2.02
iter:   5 07:23:53  -137.056549  -2.81  -2.08
iter:   6 07:25:24  -136.674251  -3.00  -2.38
iter:   7 07:26:57  -136.614510  -3.42  -2.64
iter:   8 07:28:29  -136.596970c -3.61  -2.75
iter:   9 07:30:02  -136.591098c -4.17  -2.85
iter:  10 07:31:37  -136.590328c -4.37  -2.93
iter:  11 07:33:11  -136.592623c -4.29  -2.99
iter:  12 07:34:43  -136.582062c -4.70  -3.03
iter:  13 07:36:21  -136.581064c -4.99  -3.26
iter:  14 07:37:54  -136.579964c -5.07  -3.34
iter:  15 07:39:26  -136.578784c -4.96  -3.50
iter:  16 07:40:56  -136.578817c -5.29  -3.70
iter:  17 07:42:27  -136.579149c -5.79  -3.69
iter:  18 07:43:58  -136.578434c -6.13  -3.66
iter:  19 07:45:31  -136.578532c -6.28  -3.81
iter:  20 07:47:03  -136.578375c -6.05  -3.86
iter:  21 07:48:36  -136.578395c -6.35  -3.95
iter:  22 07:50:07  -136.578391c -6.62  -4.03c
iter:  23 07:51:35  -136.578533c -6.38  -4.10c
iter:  24 07:53:04  -136.578611c -6.65  -4.03c
iter:  25 07:54:34  -136.578474c -6.86  -4.08c
iter:  26 07:56:07  -136.578493c -6.92  -4.35c
iter:  27 07:57:37  -136.578427c -7.00  -4.42c
iter:  28 07:59:09  -136.578449c -7.27  -4.49c
iter:  29 08:00:41  -136.578425c -7.29  -4.53c
iter:  30 08:02:12  -136.578431c -7.25  -4.58c
iter:  31 08:03:42  -136.578428c -7.54c -4.29c

Converged after 31 iterations.

Dipole moment: (-155.915318, 1.746408, -0.058680) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -225.174315
Potential:      +28.826119
External:        +0.000000
XC:             +64.317257
Entropy (-ST):   -2.493095
Local:           -3.300942
--------------------------
Free energy:   -137.824976
Extrapolated:  -136.578428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.37550    1.52124
  0   355     -0.36157    1.46870
  0   356     -0.34113    1.38525
  0   357     -0.32125    1.29750

  1   354     -0.32359    1.30814
  1   355     -0.31487    1.26815
  1   356     -0.29413    1.16956
  1   357     -0.27205    1.06070


Fermi level: -0.25989

No gap

Forces in eV/Ang:
  0 Pd    0.03392   -0.08341   -0.02275
  1 Pd    0.12129    0.04984   -0.07632
  2 Pd   -0.00964    0.01240    0.00095
  3 Pd   -0.01255    0.05552   -0.06941
  4 Pd   -0.04325    0.12473   -0.28950
  5 Pd   -0.05808    0.05637   -0.21673
  6 Au   -0.09803    0.08391    0.13816
  7 Au   -0.13244   -0.05544    0.31410
  8 Pd   -0.01430    0.01119   -0.00395
  9 Pd   -0.03749   -0.03198   -0.03541
 10 Au    0.09997   -0.19543    0.02330
 11 Pd    0.08278   -0.02875   -0.03381
 12 Pd   -0.07654   -0.03860   -0.01735
 13 Au    0.00694    0.03412   -0.13541
 14 Pd    0.01137    0.07080    0.10705
 15 Pd   -0.07422   -0.00278    0.03978
 16 Au    0.01261    0.03363   -0.14950
 17 Pd    0.03729   -0.05732    0.00919
 18 Pd    0.06442   -0.01060    0.26940
 19 Pd    0.10474   -0.00682    0.18594
 20 Au   -0.01092    0.08305    0.21921
 21 Pd   -0.07082    0.10904    0.02504
 22 Pd   -0.05127   -0.06259   -0.04153
 23 Pd   -0.03172    0.12603   -0.04844
 24 Pd    0.10793   -0.01001    0.07530
 25 Pd    0.04483   -0.20382   -0.02895
 26 Pd   -0.00204   -0.01732   -0.12464
 27 Pd    0.01554   -0.05980   -0.12353
 28 Au   -0.11175   -0.00198   -0.37223
 29 Pd    0.01768   -0.03022   -0.30844
 30 Au   -0.00176    0.16920    0.20861
 31 Pd   -0.07668    0.03777    0.06555
 32 Au   -0.06587    0.10507    0.01214
 33 Pd   -0.04730    0.09283   -0.00529
 34 Pd    0.12319   -0.05922   -0.08895
 35 Pd    0.08704   -0.05362    0.02057
 36 Pd    0.01041   -0.01491   -0.03099
 37 Pd    0.02320    0.01602    0.02236
 38 Pd   -0.00580   -0.02161   -0.00246
 39 Au    0.00216    0.02770    0.07408
 40 Pd    0.04795   -0.05665    0.03598
 41 Pd    0.04192   -0.02986    0.02110
 42 Pd    0.01945   -0.05674    0.22015
 43 Pd    0.02611   -0.11348    0.31526
 44 Pd   -0.05249   -0.02912    0.01981
 45 Pd   -0.03211   -0.00264   -0.00374
 46 Au   -0.02402    0.03626    0.03086
 47 Pd    0.00310   -0.00467   -0.21510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297348   -0.014933   10.016643    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101009    2.197931   10.015507    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585538    4.034990   10.833632    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795224    1.851303   10.808868    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248690    3.709611   11.542608    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449478    1.510919   11.550345    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.977306    3.336085   12.460700    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.175867    1.125257   12.421403    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692669    2.930855   13.279015    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.934436    0.739787   13.281747    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371771    2.600412   14.088991    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.551136    0.361285   14.109564    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.097454    2.231984   14.943173    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.260272   -0.019705   14.953936    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791280    1.875317   15.720361    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.552472    4.067652   15.742967    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.469492    1.468544   16.596402    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304863    3.666772   16.566029    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187493    1.107112   17.469119    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996332    3.302390   17.414353    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.890753    0.761041   18.289250    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686388    2.964285   18.191940    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579668    0.355875   18.971009    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369707    2.586570   18.969075    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.901991    4.391074   10.051208    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683580    6.543977   10.026052    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179534    8.428262   10.785003    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386060    6.202642   10.794986    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.828176    8.070584   11.509603    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067000    5.855212   11.555300    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.527251    7.681473   12.437359    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759621    5.486455   12.461892    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.322426    7.276520   13.251901    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.473505    5.115047   13.280248    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.011972    6.932512   14.113963    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.196359    4.770458   14.126727    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.644082    6.563078   14.927103    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879018    4.409183   14.927691    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360707    6.187210   15.759828    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.201494    8.428897   15.753101    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106963    5.836475   16.556982    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904985    8.021420   16.558511    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780054    5.487407   17.424716    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571597    7.649400   17.465869    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459490    5.131491   18.174122    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.256207    7.323135   18.196562    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.176608    4.770552   19.019204    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.980371    6.960937   18.943440    ( 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 08:05:52  -139.969372  -1.77
iter:   2 08:07:22  -149.343567  -1.73  -1.99
iter:   3 08:08:49  -138.778889  -2.10  -1.75
iter:   4 08:10:19  -136.883122  -2.80  -2.15
iter:   5 08:11:50  -136.778081  -3.33  -2.62
iter:   6 08:13:27  -136.754489c -3.67  -2.71
iter:   7 08:15:03  -136.716509c -4.08  -2.82
iter:   8 08:16:39  -136.708391c -4.19  -2.98
iter:   9 08:18:12  -136.706461c -4.62  -3.13
iter:  10 08:19:47  -136.707000c -4.97  -3.22
iter:  11 08:21:21  -136.704194c -5.01  -3.25
iter:  12 08:22:56  -136.703180c -4.97  -3.42
iter:  13 08:24:30  -136.703425c -5.54  -3.59
iter:  14 08:26:05  -136.703077c -5.75  -3.68
iter:  15 08:27:40  -136.702723c -5.51  -3.64
iter:  16 08:29:13  -136.702544c -6.00  -3.88
iter:  17 08:30:46  -136.702534c -6.23  -3.97
iter:  18 08:32:20  -136.702436c -6.26  -4.03c
iter:  19 08:33:55  -136.702357c -6.65  -4.02c
iter:  20 08:35:29  -136.702234c -6.76  -4.26c
iter:  21 08:37:06  -136.702345c -7.16  -4.33c
iter:  22 08:38:41  -136.702274c -6.96  -4.33c
iter:  23 08:40:14  -136.702313c -7.30  -4.52c
iter:  24 08:41:50  -136.702314c -7.45c -4.68c

Converged after 24 iterations.

Dipole moment: (-153.365070, 2.426456, -0.057923) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -231.841099
Potential:      +34.300725
External:        +0.000000
XC:             +65.358895
Entropy (-ST):   -2.479266
Local:           -3.281202
--------------------------
Free energy:   -137.941947
Extrapolated:  -136.702314

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38023    1.50516
  0   355     -0.36509    1.44667
  0   356     -0.34801    1.37576
  0   357     -0.32880    1.29047

  1   354     -0.33087    1.29990
  1   355     -0.32267    1.26214
  1   356     -0.30050    1.15625
  1   357     -0.27903    1.05016


Fermi level: -0.26899

No gap

Forces in eV/Ang:
  0 Pd    0.02810   -0.06189    0.04446
  1 Pd    0.05454    0.00871    0.05511
  2 Pd   -0.00346    0.00285   -0.00703
  3 Pd   -0.06258    0.03029   -0.01783
  4 Pd    0.03875   -0.04977   -0.09348
  5 Pd    0.02163   -0.03234   -0.08712
  6 Au   -0.13535   -0.07538    0.05737
  7 Au   -0.01924    0.03494    0.03304
  8 Pd    0.00787   -0.01950    0.00294
  9 Pd   -0.04598   -0.04585   -0.04546
 10 Au   -0.00591   -0.00559   -0.07354
 11 Pd    0.00907   -0.00822   -0.10275
 12 Pd   -0.01464   -0.09483    0.07710
 13 Au    0.05810   -0.03738    0.14573
 14 Pd   -0.02066   -0.06572    0.09533
 15 Pd    0.05311   -0.07591   -0.01885
 16 Au    0.06216   -0.03688   -0.10062
 17 Pd    0.01974   -0.04835   -0.00590
 18 Pd    0.00272   -0.03896    0.09304
 19 Pd    0.00663   -0.01058    0.12036
 20 Au   -0.00654    0.01789    0.08676
 21 Pd   -0.01010   -0.02160    0.07256
 22 Pd   -0.02029    0.01105   -0.00200
 23 Pd   -0.05283    0.08379    0.01406
 24 Pd    0.05436   -0.02507   -0.01507
 25 Pd    0.06030   -0.07873    0.01590
 26 Pd   -0.10479    0.03286   -0.04625
 27 Pd   -0.02224    0.07839   -0.04746
 28 Au    0.05971   -0.01938   -0.17332
 29 Pd   -0.03321    0.02950   -0.16647
 30 Au   -0.07711    0.09063   -0.00568
 31 Pd   -0.01847    0.11372    0.02934
 32 Au    0.02466    0.04053   -0.00766
 33 Pd    0.04412    0.02741    0.00148
 34 Pd   -0.04534    0.05828   -0.13998
 35 Pd   -0.03538    0.01380   -0.07231
 36 Pd    0.07443    0.05836    0.06400
 37 Pd    0.00308   -0.03424    0.07075
 38 Pd    0.04381    0.05758   -0.04508
 39 Au    0.01722    0.02314    0.05541
 40 Pd   -0.02222   -0.01649   -0.02700
 41 Pd    0.00727    0.05917   -0.05846
 42 Pd   -0.00249   -0.01135    0.11713
 43 Pd    0.01166    0.04436    0.09271
 44 Pd    0.04041   -0.04724    0.07884
 45 Pd    0.03541   -0.00178    0.00729
 46 Au   -0.03513    0.03302    0.02396
 47 Pd   -0.04641    0.01334   -0.05690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304372   -0.027563   10.024386    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115096    2.200308   10.023099    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584450    4.036295   10.834767    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786853    1.859571   10.803137    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248097    3.712752   11.508618    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445624    1.514582   11.520240    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957136    3.333703   12.472386    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.169423    1.132203   12.428820    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693654    2.928444   13.279515    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932926    0.733804   13.275336    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371960    2.599595   14.078624    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.549211    0.358684   14.096745    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.096554    2.223080   14.956896    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265259   -0.026643   14.975276    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788581    1.874601   15.733730    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.552489    4.062722   15.742541    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.475807    1.464898   16.584944    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311940    3.659131   16.567056    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190854    1.102741   17.502301    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003247    3.301432   17.441102    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.888932    0.769680   18.320375    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682575    2.968990   18.202030    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574386    0.354181   18.963562    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359846    2.604198   18.963317    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.916536    4.386560   10.058551    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695296    6.520586   10.031166    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165613    8.432219   10.770577    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383893    6.207684   10.781864    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.827012    8.069219   11.457997    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061716    5.857232   11.512873    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.511593    7.696078   12.439108    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753797    5.501201   12.468085    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.329967    7.277184   13.247503    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476403    5.118985   13.280696    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.014671    6.934446   14.095342    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.196497    4.771859   14.121885    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651095    6.565761   14.936399    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881159    4.406737   14.939383    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363163    6.188255   15.757206    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.207167    8.432834   15.764972    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109703    5.828947   16.554591    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911920    8.022748   16.551740    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781847    5.483065   17.453427    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574934    7.645737   17.499749    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459737    5.124593   18.182348    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.256544    7.322009   18.197826    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.171006    4.776908   19.024081    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.975209    6.962391   18.920100    ( 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 08:44:10  -138.955579  -1.97
iter:   2 08:45:43  -138.405186  -2.07  -2.06
iter:   3 08:47:17  -137.885398  -2.73  -2.22
iter:   4 08:48:51  -136.838959  -3.32  -2.21
iter:   5 08:50:54  -136.785998  -4.07  -2.76
iter:   6 08:52:24  -136.774561c -4.05  -2.94
iter:   7 08:53:53  -136.766714c -4.49  -3.03
iter:   8 08:55:24  -136.764245c -4.51  -3.18
iter:   9 08:56:55  -136.763026c -4.84  -3.31
iter:  10 08:58:25  -136.770564c -5.05  -3.40
iter:  11 08:59:55  -136.762195c -5.06  -3.22
iter:  12 09:01:25  -136.761844c -5.59  -3.68
iter:  13 09:02:56  -136.762040c -5.65  -3.75
iter:  14 09:04:25  -136.761529c -5.96  -3.92
iter:  15 09:05:55  -136.761677c -6.03  -4.03c
iter:  16 09:07:26  -136.761768c -6.30  -4.12c
iter:  17 09:08:56  -136.761538c -6.70  -4.03c
iter:  18 09:10:28  -136.761504c -6.85  -4.24c
iter:  19 09:11:59  -136.761494c -6.91  -4.41c
iter:  20 09:13:32  -136.761525c -7.08  -4.53c
iter:  21 09:15:21  -136.761573c -7.41c -4.63c

Converged after 21 iterations.

Dipole moment: (-151.634110, 3.540882, -0.056298) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -236.220848
Potential:      +37.845232
External:        +0.000000
XC:             +66.131635
Entropy (-ST):   -2.467274
Local:           -3.283956
--------------------------
Free energy:   -137.995210
Extrapolated:  -136.761573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38834    1.49625
  0   355     -0.37208    1.43255
  0   356     -0.35872    1.37673
  0   357     -0.33833    1.28605

  1   354     -0.34037    1.29540
  1   355     -0.33167    1.25521
  1   356     -0.30736    1.13855
  1   357     -0.28867    1.04593


Fermi level: -0.27948

No gap

Forces in eV/Ang:
  0 Pd   -0.01012   -0.01163    0.00265
  1 Pd   -0.00432    0.00427    0.01108
  2 Pd    0.01825   -0.01754    0.02455
  3 Pd   -0.02529   -0.01653    0.03454
  4 Pd    0.02008   -0.04898   -0.01294
  5 Pd    0.02722   -0.03729   -0.02389
  6 Au    0.02162    0.02437    0.03429
  7 Au   -0.03209   -0.04222    0.01581
  8 Pd   -0.05473    0.00279   -0.01569
  9 Pd   -0.01601   -0.02295   -0.04345
 10 Au   -0.00083    0.00244   -0.07286
 11 Pd    0.00218    0.02279   -0.08148
 12 Pd   -0.01216   -0.05105    0.08003
 13 Au    0.05377   -0.01581    0.06656
 14 Pd    0.00195   -0.08118    0.05024
 15 Pd    0.06897   -0.04361    0.01565
 16 Au    0.02821   -0.00753   -0.01290
 17 Pd    0.00624   -0.01237   -0.02545
 18 Pd   -0.02289   -0.01358    0.03715
 19 Pd   -0.04890    0.00486    0.06538
 20 Au   -0.01353   -0.01821    0.02744
 21 Pd    0.03995   -0.07280    0.04473
 22 Pd    0.00435    0.04832    0.01083
 23 Pd   -0.04714    0.00259    0.02834
 24 Pd   -0.00553   -0.01758   -0.00941
 25 Pd    0.04174   -0.00218   -0.03027
 26 Pd   -0.03252    0.02552    0.00319
 27 Pd   -0.01888    0.05701    0.02952
 28 Au    0.01040    0.01693   -0.08970
 29 Pd   -0.01483    0.01674   -0.07179
 30 Au    0.02871    0.03199    0.01680
 31 Pd   -0.02804   -0.01568    0.03066
 32 Au   -0.03708    0.04894   -0.03601
 33 Pd    0.02640    0.04322   -0.04147
 34 Pd   -0.05508    0.04581   -0.07126
 35 Pd   -0.03562    0.00630   -0.06660
 36 Pd    0.02761    0.02161    0.07395
 37 Pd   -0.00383   -0.01325    0.03534
 38 Pd    0.05123    0.01513    0.00920
 39 Au    0.03978   -0.01738    0.02847
 40 Pd   -0.02270    0.00672   -0.07405
 41 Pd   -0.01207    0.03345   -0.07373
 42 Pd    0.01619    0.01861    0.01142
 43 Pd   -0.00312    0.03617    0.01177
 44 Pd    0.04022    0.00654    0.02039
 45 Pd    0.03823   -0.00722    0.01374
 46 Au   -0.01604    0.01757    0.01342
 47 Pd   -0.04417    0.02789    0.03341

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306057   -0.034444   10.027500    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120972    2.202113   10.026744    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586519    4.034489   10.839229    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780779    1.861051   10.805186    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248914    3.710002   11.489571    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446175    1.512912   11.501883    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.953455    3.339050   12.482268    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.161438    1.128745   12.434999    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686083    2.928231   13.277447    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.931512    0.728751   13.267082    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372468    2.599149   14.065128    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.548236    0.360641   14.081592    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094672    2.214257   14.973280    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.273547   -0.031409   14.991158    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788123    1.865468   15.745259    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559968    4.056651   15.745391    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.481091    1.463246   16.579971    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316336    3.654633   16.564305    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189655    1.099762   17.524280    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000406    3.301966   17.461942    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.886157    0.771722   18.339865    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686217    2.962588   18.211525    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572551    0.359439   18.960646    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349326    2.611990   18.963228    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.922482    4.382363   10.062394    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705883    6.509009   10.029168    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156953    8.436826   10.763992    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380861    6.215459   10.779859    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.825072    8.071600   11.420556    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057859    5.859538   11.483337    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.509502    7.706101   12.443342    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746879    5.503219   12.475123    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.327986    7.283195   13.240102    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479967    5.126625   13.274978    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.010605    6.939596   14.079558    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193178    4.772882   14.112510    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656205    6.568024   14.949779    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881824    4.404830   14.948557    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370129    6.188635   15.758781    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.215516    8.431833   15.774040    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109131    5.825945   16.543813    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.914142    8.025820   16.539640    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785374    5.483441   17.467968    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576071    7.646603   17.518664    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.463831    5.123262   18.186997    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260666    7.320376   18.200230    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.166750    4.781948   19.028004    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967739    6.966675   18.912709    ( 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 09:17:50  -137.826212  -2.30
iter:   2 09:19:17  -138.610168  -2.31  -2.23
iter:   3 09:20:45  -138.261741  -2.71  -2.21
iter:   4 09:22:12  -136.812221  -3.35  -2.17
iter:   5 09:23:40  -136.794764  -4.25  -2.99
iter:   6 09:25:07  -136.791298c -4.44  -3.10
iter:   7 09:26:35  -136.785852c -4.66  -3.16
iter:   8 09:28:00  -136.785262c -4.82  -3.34
iter:   9 09:29:28  -136.784258c -5.20  -3.46
iter:  10 09:30:56  -136.790779c -5.25  -3.57
iter:  11 09:32:23  -136.784226c -5.39  -3.29
iter:  12 09:33:51  -136.783987c -5.84  -3.78
iter:  13 09:35:19  -136.784049c -6.00  -3.92
iter:  14 09:36:45  -136.783703c -6.35  -4.06c
iter:  15 09:38:11  -136.783794c -6.28  -4.15c
iter:  16 09:39:36  -136.783719c -6.61  -4.25c
iter:  17 09:41:03  -136.783732c -6.99  -4.35c
iter:  18 09:42:31  -136.783683c -7.13  -4.25c
iter:  19 09:43:57  -136.783679c -7.31  -4.57c
iter:  20 09:45:26  -136.783666c -7.34  -4.68c
iter:  21 09:46:55  -136.783722c -7.84c -4.76c

Converged after 21 iterations.

Dipole moment: (-151.433137, 4.157511, -0.057055) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -239.138268
Potential:      +40.226400
External:        +0.000000
XC:             +66.640075
Entropy (-ST):   -2.461293
Local:           -3.281282
--------------------------
Free energy:   -138.014368
Extrapolated:  -136.783722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39470    1.49494
  0   355     -0.37747    1.42718
  0   356     -0.36577    1.37819
  0   357     -0.34527    1.28713

  1   354     -0.34695    1.29479
  1   355     -0.33691    1.24833
  1   356     -0.31098    1.12333
  1   357     -0.29514    1.04476


Fermi level: -0.28618

No gap

Forces in eV/Ang:
  0 Pd   -0.02804    0.02225   -0.03363
  1 Pd   -0.03307    0.00283    0.01921
  2 Pd    0.00807   -0.01716    0.01929
  3 Pd   -0.00056   -0.01026    0.02606
  4 Pd    0.02653   -0.02729    0.01737
  5 Pd    0.00584   -0.02732    0.00012
  6 Au   -0.00990   -0.01915    0.01128
  7 Au    0.03607    0.01963   -0.00723
  8 Pd   -0.01054    0.00895    0.02658
  9 Pd   -0.01965    0.00760   -0.00226
 10 Au   -0.02647    0.01363   -0.03168
 11 Pd    0.01313    0.02394   -0.03986
 12 Pd    0.00948   -0.00582    0.02388
 13 Au    0.01465    0.00444    0.02935
 14 Pd    0.01030   -0.02194    0.01051
 15 Pd    0.03424   -0.01779   -0.00268
 16 Au    0.01799   -0.00561   -0.01734
 17 Pd   -0.00581    0.00322   -0.01317
 18 Pd   -0.02423   -0.00259    0.01717
 19 Pd   -0.02197    0.01016    0.02648
 20 Au   -0.01856   -0.01388   -0.00070
 21 Pd    0.00882   -0.03330    0.00486
 22 Pd    0.00291    0.02510    0.00949
 23 Pd   -0.00459   -0.02467    0.03348
 24 Pd   -0.01610   -0.00561   -0.01363
 25 Pd    0.00928    0.02617   -0.00341
 26 Pd    0.00355    0.01731    0.00039
 27 Pd   -0.00165    0.00109    0.02517
 28 Au    0.03726   -0.02333   -0.02354
 29 Pd   -0.00423    0.01180   -0.00951
 30 Au   -0.03509   -0.05053    0.01150
 31 Pd    0.02328    0.02637    0.00360
 32 Au   -0.00937    0.01428    0.00509
 33 Pd   -0.01323    0.00865   -0.00165
 34 Pd   -0.02006    0.01316   -0.04474
 35 Pd   -0.02328    0.00791   -0.05046
 36 Pd    0.00177   -0.00925    0.01415
 37 Pd    0.00492   -0.01033    0.04305
 38 Pd    0.02915   -0.00767    0.00564
 39 Au    0.00918   -0.02184   -0.00870
 40 Pd    0.00895    0.00155   -0.03000
 41 Pd   -0.00054    0.00571   -0.01067
 42 Pd    0.00041    0.00812   -0.02441
 43 Pd   -0.00536    0.02478   -0.01449
 44 Pd    0.01729    0.02521   -0.00415
 45 Pd    0.01296    0.00183    0.01884
 46 Au   -0.00295    0.00135   -0.00492
 47 Pd   -0.00985    0.01921    0.02449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303093   -0.033435   10.023874    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118599    2.203041   10.029441    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587862    4.032095   10.842417    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779448    1.860317   10.808457    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252199    3.706597   11.486839    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446810    1.509405   11.497499    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951007    3.338009   12.486207    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163698    1.130192   12.436839    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683274    2.929327   13.280278    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.928564    0.728523   13.265024    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.369809    2.599758   14.058745    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.550111    0.363816   14.073572    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.095067    2.211556   14.979257    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277034   -0.031607   14.997180    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789339    1.861237   15.749333    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565346    4.053184   15.745770    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484428    1.462372   16.576073    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316606    3.653867   16.562184    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186743    1.098787   17.531707    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997616    3.303265   17.470026    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883311    0.770755   18.344395    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687672    2.957714   18.214102    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572323    0.363257   18.961137    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346594    2.611055   18.967174    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.922123    4.380822   10.061704    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.709258    6.509104   10.028192    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155654    8.439765   10.762242    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380130    6.216906   10.782004    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.828855    8.069170   11.408929    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056682    5.861315   11.475151    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.504834    7.702705   12.446560    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748051    5.507085   12.477226    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.326089    7.286703   13.239404    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478865    5.129623   13.273649    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.007839    6.942011   14.070538    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190041    4.773793   14.104537    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657535    6.567356   14.953951    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882646    4.403233   14.955701    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375071    6.187786   15.759690    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.218218    8.429110   15.775057    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.110263    5.825340   16.538222    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.914634    8.027081   16.536069    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786168    5.484257   17.468757    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575746    7.649390   17.521850    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466563    5.125926   18.187556    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262961    7.320284   18.202976    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.165446    4.783253   19.028299    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965075    6.969835   18.913398    ( 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 09:49:01  -136.898269  -3.16
iter:   2 09:50:29  -138.193512  -3.06  -2.73
iter:   3 09:51:56  -136.831332  -3.37  -2.20
iter:   4 09:53:08  -136.790024  -4.27  -2.95
iter:   5 09:54:17  -136.790707c -4.88  -3.48
iter:   6 09:55:28  -136.788358c -5.40  -3.45
iter:   7 09:56:41  -136.788358c -5.35  -3.67
iter:   8 09:57:54  -136.788018c -5.86  -3.82
iter:   9 09:59:07  -136.788210c -6.14  -3.94
iter:  10 10:00:21  -136.788091c -6.26  -4.01c
iter:  11 10:01:34  -136.788140c -6.43  -3.98
iter:  12 10:02:47  -136.788073c -6.74  -4.26c
iter:  13 10:03:59  -136.788075c -6.95  -4.40c
iter:  14 10:05:09  -136.787989c -7.23  -4.51c
iter:  15 10:06:22  -136.788043c -7.27  -4.60c
iter:  16 10:07:34  -136.788015c -7.54c -4.64c

Converged after 16 iterations.

Dipole moment: (-151.846349, 4.038969, -0.057282) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -240.178788
Potential:      +41.084076
External:        +0.000000
XC:             +66.812233
Entropy (-ST):   -2.460839
Local:           -3.275116
--------------------------
Free energy:   -138.018434
Extrapolated:  -136.788015

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39785    1.49792
  0   355     -0.37999    1.42782
  0   356     -0.36823    1.37861
  0   357     -0.34828    1.29012

  1   354     -0.34965    1.29639
  1   355     -0.33824    1.24350
  1   356     -0.31197    1.11662
  1   357     -0.29779    1.04618


Fermi level: -0.28854

No gap

Forces in eV/Ang:
  0 Pd   -0.01923    0.01839   -0.00201
  1 Pd   -0.02333    0.00304   -0.00411
  2 Pd   -0.00182   -0.00665    0.00610
  3 Pd    0.00339   -0.00367    0.01340
  4 Pd   -0.00072    0.00116    0.01081
  5 Pd    0.00764   -0.01511    0.00205
  6 Au    0.02534    0.01958    0.00031
  7 Au   -0.00518   -0.01828   -0.01218
  8 Pd   -0.01131    0.01142    0.01710
  9 Pd    0.01192    0.00704    0.01339
 10 Au    0.00062    0.00951   -0.01434
 11 Pd   -0.00779    0.00363   -0.00382
 12 Pd    0.00474    0.01598    0.00891
 13 Au    0.00129   -0.00016   -0.00739
 14 Pd    0.00506   -0.00168   -0.00302
 15 Pd    0.00744    0.00325    0.00604
 16 Au    0.00090    0.00124    0.00764
 17 Pd   -0.00294    0.00148   -0.00195
 18 Pd   -0.00878    0.00207    0.00794
 19 Pd   -0.00228   -0.00377    0.01082
 20 Au   -0.01597   -0.00056   -0.00680
 21 Pd    0.00247    0.00239   -0.01291
 22 Pd    0.00105    0.01147   -0.00131
 23 Pd    0.00413   -0.01735    0.01060
 24 Pd   -0.00943    0.00034    0.00418
 25 Pd    0.00626    0.00612   -0.01593
 26 Pd    0.00943    0.00168   -0.00288
 27 Pd    0.00301   -0.00753    0.01132
 28 Au   -0.00170   -0.00617   -0.01127
 29 Pd    0.00313    0.00115    0.00663
 30 Au    0.01852   -0.00251   -0.00628
 31 Pd   -0.00979   -0.02924   -0.01120
 32 Au   -0.01249    0.00301    0.00022
 33 Pd   -0.00547   -0.01099    0.01276
 34 Pd    0.00848   -0.00121   -0.01223
 35 Pd   -0.00485    0.00134   -0.01554
 36 Pd   -0.00748   -0.00635    0.00401
 37 Pd   -0.00055   -0.00463    0.00284
 38 Pd    0.00426   -0.00484   -0.00011
 39 Au   -0.00075   -0.00878   -0.00500
 40 Pd    0.01059    0.00126   -0.00152
 41 Pd    0.00536   -0.00166    0.00402
 42 Pd    0.00401   -0.00111   -0.01401
 43 Pd    0.00010    0.00880   -0.01227
 44 Pd   -0.00438    0.00658   -0.00627
 45 Pd   -0.00583    0.00808    0.01069
 46 Au   -0.00062   -0.00266   -0.00845
 47 Pd    0.00830    0.00398    0.00806

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    45.510    45.510   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    169.040   169.040   1.3% ||
Hamiltonian:                                30.275     0.160   0.0% |
 Atomic:                                    10.597     9.271   0.1% |
  XC Correction:                             1.325     1.325   0.0% |
 Calculate atomic Hamiltonians:             13.535    13.535   0.1% |
 Communicate:                                0.066     0.066   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 5.843     5.843   0.0% |
LCAO initialization:                       148.546     0.394   0.0% |
 LCAO eigensolver:                           6.887     0.003   0.0% |
  Calculate projections:                     0.051     0.051   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.502     0.502   0.0% |
  Potential matrix:                          6.230     6.230   0.0% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                             139.766   139.766   1.0% |
 Set positions (LCAO WFS):                   1.499     0.344   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.820     0.820   0.0% |
  ST tci:                                    0.267     0.267   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.974     0.974   0.0% |
Redistribute:                                0.066     0.066   0.0% |
SCF-cycle:                               12930.381   695.359   5.2% |-|
 Davidson:                               10653.231  1914.306  14.3% |-----|
  Apply H:                                1107.027  1084.771   8.1% |--|
   HMM T:                                   22.256    22.256   0.2% |
  Subspace diag:                          1788.665     0.055   0.0% |
   calc_h_matrix:                         1348.753   253.651   1.9% ||
    Apply H:                              1095.102  1071.089   8.0% |--|
     HMM T:                                 24.013    24.013   0.2% |
   diagonalize:                             53.885    53.885   0.4% |
   rotate_psi:                             385.972   385.972   2.9% ||
  calc. matrices:                         3867.696  1639.836  12.3% |----|
   Apply H:                               2227.860  2181.670  16.3% |------|
    HMM T:                                  46.190    46.190   0.3% |
  diagonalize:                            1245.579  1245.579   9.3% |---|
  rotate_psi:                              729.957   729.957   5.5% |-|
 Density:                                 1014.159     0.012   0.0% |
  Atomic density matrices:                   2.808     2.808   0.0% |
  Mix:                                     403.427   403.427   3.0% ||
  Multipole moments:                         0.155     0.155   0.0% |
  Pseudo density:                          607.758   607.747   4.5% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              534.184     3.338   0.0% |
  Atomic:                                   84.229    53.457   0.4% |
   XC Correction:                           30.772    30.772   0.2% |
  Calculate atomic Hamiltonians:           310.812   310.812   2.3% ||
  Communicate:                               0.654     0.654   0.0% |
  Poisson:                                   1.593     1.593   0.0% |
  XC 3D grid:                              133.558   133.558   1.0% |
 Orthonormalize:                            33.448     0.004   0.0% |
  calc_s_matrix:                             5.312     5.312   0.0% |
  inverse-cholesky:                          0.481     0.481   0.0% |
  projections:                              18.856    18.856   0.1% |
  rotate_psi_s:                              8.795     8.795   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      54.230    54.230   0.4% |
-------------------------------------------------------------------
Total:                                             13379.024 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 10:07:56 2023
