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

User:   lacmarco@node492.cluster
Date:   Wed Mar 22 17:19:57 2023
Arch:   x86_64
Pid:    19187
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: 224.40 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        
                   Pd             Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Au     Au      Au     Au             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                AAu    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 Au     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 Au     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 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 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 Au     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 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 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    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 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 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 Au     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 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 17:23:45  -172.001768
iter:   2 17:25:11  -163.464925  -1.32  -1.21
iter:   3 17:26:36  -174.475456  -1.49  -1.26
iter:   4 17:27:59  -155.147742  -1.46  -1.22
iter:   5 17:29:23  -145.307582  -0.61  -1.32
iter:   6 17:30:47  -139.964472  -1.62  -1.70
iter:   7 17:32:11  -136.532791  -2.14  -1.82
iter:   8 17:33:35  -135.265769  -2.01  -1.85
iter:   9 17:35:00  -135.352104  -2.51  -1.93
iter:  10 17:36:23  -133.914348  -2.28  -1.95
iter:  11 17:37:48  -133.778704  -2.71  -2.10
iter:  12 17:39:13  -133.577119c -3.05  -2.23
iter:  13 17:40:39  -133.623774c -3.32  -2.33
iter:  14 17:42:06  -133.483632c -3.20  -2.35
iter:  15 17:43:31  -133.299172c -3.13  -2.42
iter:  16 17:44:57  -133.271642c -3.62  -2.63
iter:  17 17:46:23  -133.273109c -4.14  -2.80
iter:  18 17:47:50  -133.249867c -4.06  -2.77
iter:  19 17:49:17  -133.253717c -4.23  -3.01
iter:  20 17:50:44  -133.254518c -4.71  -3.08
iter:  21 17:52:13  -133.251817c -5.06  -3.06
iter:  22 17:53:43  -133.249396c -5.12  -3.19
iter:  23 17:55:14  -133.251488c -5.22  -3.36
iter:  24 17:56:45  -133.249277c -5.40  -3.38
iter:  25 17:58:16  -133.249414c -5.83  -3.59
iter:  26 17:59:48  -133.248704c -5.69  -3.67
iter:  27 18:01:20  -133.249394c -6.00  -3.57
iter:  28 18:02:51  -133.248411c -6.07  -3.73
iter:  29 18:04:23  -133.248385c -6.13  -3.96
iter:  30 18:05:54  -133.247981c -6.50  -4.04c
iter:  31 18:07:26  -133.248153c -6.77  -4.09c
iter:  32 18:08:57  -133.247953c -6.80  -4.26c
iter:  33 18:10:28  -133.248547c -6.87  -4.23c
iter:  34 18:11:58  -133.248105c -7.07  -4.17c
iter:  35 18:13:29  -133.248113c -7.66c -4.52c

Converged after 35 iterations.

Dipole moment: (-156.717433, 0.740974, 0.069008) |e|*Ang

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

Kinetic:       -213.247931
Potential:      +19.198459
External:        +0.000000
XC:             +65.488649
Entropy (-ST):   -2.554438
Local:           -3.410072
--------------------------
Free energy:   -134.525332
Extrapolated:  -133.248113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.39291    1.45268
  0   350     -0.38076    1.40306
  0   351     -0.36426    1.33175
  0   352     -0.34236    1.23105

  1   349     -0.35552    1.29233
  1   350     -0.32825    1.16327
  1   351     -0.31184    1.08251
  1   352     -0.28892    0.96813


Fermi level: -0.29530

No gap

Forces in eV/Ang:
  0 Pd    0.15809   -0.15248    0.38536
  1 Pd    0.06209   -0.14415    0.29763
  2 Au    0.25842    0.07907   -0.82442
  3 Pd   -0.18747   -0.21010   -0.20891
  4 Pd    0.02515    0.09275   -0.41362
  5 Au    0.09182   -0.36983   -0.95117
  6 Au   -0.37280   -0.32767   -0.13340
  7 Pd    0.15099   -0.11203   -0.27727
  8 Au   -0.14427   -0.25473    0.47169
  9 Pd   -0.04249   -0.26944    0.07097
 10 Au    0.21130    0.24726    0.24369
 11 Pd   -0.22332   -0.25931    0.14217
 12 Pd    0.26830    0.14157    0.00378
 13 Au    0.00907   -0.31328   -0.20556
 14 Pd   -0.10789    0.09433    0.06966
 15 Pd   -0.04823    0.19673    0.28165
 16 Pd   -0.11770    0.13521    0.34592
 17 Pd    0.10222    0.29711    0.36576
 18 Au    0.09836    0.13785    0.83001
 19 Pd    0.15327    0.06435   -0.00343
 20 Pd    0.05086   -0.00905    0.01558
 21 Pd    0.05087    0.03675   -0.15364
 22 Pd   -0.03729    0.09848   -0.34071
 23 Pd   -0.34112   -0.02776   -0.50682
 24 Pd    0.03356   -0.11135    0.02016
 25 Pd    0.13188    0.08403    0.26003
 26 Pd   -0.07803    0.10686    0.11783
 27 Pd   -0.05507    0.14957    0.04653
 28 Pd   -0.10274    0.17506   -0.28363
 29 Au   -0.36053    0.28162   -0.75900
 30 Pd    0.03422   -0.00229   -0.17878
 31 Au    0.06109    0.57094    0.03557
 32 Pd    0.03889   -0.04257    0.05539
 33 Pd    0.29880    0.32152    0.20856
 34 Pd   -0.06824    0.14085    0.15016
 35 Pd   -0.09450    0.13667    0.40120
 36 Pd    0.03707   -0.13953   -0.00168
 37 Pd   -0.12634    0.05083    0.38374
 38 Pd    0.03761   -0.15592    0.11671
 39 Pd    0.08325   -0.06007   -0.11619
 40 Pd   -0.12761   -0.24484    0.22246
 41 Au    0.01186   -0.06882    0.16188
 42 Pd    0.02519   -0.15861    0.23642
 43 Pd    0.08097   -0.26348    0.44272
 44 Pd    0.04138    0.01765   -0.31192
 45 Pd    0.03821   -0.17680   -0.22864
 46 Pd   -0.00434    0.21616   -0.47237

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296695   -0.015248   10.038536    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082281    2.184230   10.029763    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613949    4.038756   10.736945    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774173    1.811194   10.798496    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283401    3.673684   11.597411    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.494881    1.428780   11.543656    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.936385    3.265200   12.444819    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.193578    1.088120   12.430432    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.676087    2.906054   13.324715    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891078    0.705938   13.284643    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.404422    2.589812   14.121302    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565775    0.340510   14.111150    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.102902    2.212802   14.916698    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281793   -0.031328   14.895764    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782132    1.841638   15.742672    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583284    4.050522   15.763872    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473930    1.479284   16.589685    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291108    3.694119   16.591669    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.188315    1.113108   17.457480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988992    3.304403   17.374137    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900413    0.731977   18.195424    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695600    2.935202   18.178503    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584378    0.376289   18.979182    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349180    2.562310   18.962571    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874614    4.386155   10.002016    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679632    6.604338   10.026003    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170676    8.438825   10.831170    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377786    6.244451   10.824040    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860984    8.079204   11.610410    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.040020    5.891216   11.562873    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.567459    7.695029   12.440282    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.774960    5.553707   12.461717    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284775    7.324560   13.283086    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.515579    5.162324   13.298403    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966841    6.976461   14.111949    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169029    4.777398   14.137053    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670151    6.581982   14.916152    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858624    4.402373   14.954694    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387054    6.213902   15.747377    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186804    8.422132   15.724087    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.063311    5.838569   16.577339    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.872444    8.054816   16.571281    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771370    5.480752   17.398122    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572134    7.668909   17.418751    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489838    5.131937   18.162675    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284707    7.311137   18.171002    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973231    6.983992   18.966016    ( 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 18:15:41  -152.319562  -1.16
iter:   2 18:17:14  -224.834108  -0.79  -1.61
iter:   3 18:18:48  -143.526048  -1.46  -1.26
iter:   4 18:20:22  -135.755338  -1.91  -1.85
iter:   5 18:21:55  -134.429368  -2.50  -2.13
iter:   6 18:23:28  -134.529754  -2.90  -2.29
iter:   7 18:25:01  -133.896445  -2.84  -2.24
iter:   8 18:26:33  -133.800110  -3.78  -2.53
iter:   9 18:28:04  -133.772693c -3.57  -2.64
iter:  10 18:29:36  -133.744998c -3.72  -2.73
iter:  11 18:31:07  -133.743761c -4.32  -2.91
iter:  12 18:32:37  -133.745568c -4.71  -2.96
iter:  13 18:34:09  -133.741189c -4.76  -2.92
iter:  14 18:35:40  -133.733177c -4.35  -3.04
iter:  15 18:37:11  -133.733828c -4.71  -3.23
iter:  16 18:38:43  -133.733059c -5.29  -3.37
iter:  17 18:40:14  -133.732451c -5.18  -3.40
iter:  18 18:41:41  -133.732002c -5.39  -3.57
iter:  19 18:43:03  -133.734558c -5.28  -3.49
iter:  20 18:44:25  -133.731671c -5.92  -3.55
iter:  21 18:45:47  -133.731754c -6.15  -3.85
iter:  22 18:47:09  -133.731612c -6.24  -3.90
iter:  23 18:48:30  -133.731587c -6.40  -3.98
iter:  24 18:49:52  -133.731202c -6.56  -4.05c
iter:  25 18:51:13  -133.731605c -6.93  -4.12c
iter:  26 18:52:34  -133.731256c -7.07  -4.11c
iter:  27 18:53:56  -133.731368c -7.09  -4.23c
iter:  28 18:55:18  -133.731387c -7.02  -4.34c
iter:  29 18:56:40  -133.731430c -7.30  -4.40c
iter:  30 18:58:01  -133.731345c -7.58c -4.51c

Converged after 30 iterations.

Dipole moment: (-155.890966, 2.556855, 0.075290) |e|*Ang

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

Kinetic:       -225.621835
Potential:      +29.885924
External:        +0.000000
XC:             +66.620492
Entropy (-ST):   -2.557822
Local:           -3.337015
--------------------------
Free energy:   -135.010256
Extrapolated:  -133.731345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.39610    1.41833
  0   350     -0.38839    1.38601
  0   351     -0.37225    1.31526
  0   352     -0.35995    1.25885

  1   349     -0.36218    1.26926
  1   350     -0.34127    1.16982
  1   351     -0.32167    1.07336
  1   352     -0.29907    0.96051


Fermi level: -0.30697

No gap

Forces in eV/Ang:
  0 Pd    0.19944   -0.16471    0.01466
  1 Pd    0.00887   -0.11387   -0.01848
  2 Au    0.02835   -0.11564   -0.17004
  3 Pd    0.02436    0.01043   -0.02759
  4 Pd   -0.12963    0.04106   -0.18308
  5 Au   -0.13098    0.14729   -0.32176
  6 Au    0.05045    0.28008    0.08883
  7 Pd   -0.13387   -0.03842    0.08855
  8 Au    0.10043    0.08630   -0.19096
  9 Pd   -0.01747   -0.11299    0.01740
 10 Au    0.01174   -0.09661   -0.07157
 11 Pd    0.06699   -0.02263   -0.00283
 12 Pd   -0.02400   -0.07371    0.15229
 13 Au   -0.01474    0.08954    0.16203
 14 Pd   -0.04285   -0.05923    0.13118
 15 Pd   -0.01248    0.06051    0.03332
 16 Pd    0.10687   -0.05701   -0.11418
 17 Pd    0.15623    0.02581    0.24964
 18 Au    0.05443   -0.02117    0.26974
 19 Pd    0.06952   -0.01155    0.11722
 20 Pd   -0.00669    0.04552   -0.01519
 21 Pd   -0.08289    0.05938   -0.01886
 22 Pd   -0.02887    0.06177   -0.11142
 23 Pd   -0.25920    0.06966   -0.17485
 24 Pd    0.06303   -0.07323    0.15076
 25 Pd    0.06416    0.07072    0.06656
 26 Pd   -0.01116    0.05708   -0.00751
 27 Pd   -0.06590    0.05261   -0.01332
 28 Pd   -0.11986    0.11019   -0.19868
 29 Au    0.00937   -0.01032   -0.31985
 30 Pd    0.00176    0.10251    0.02606
 31 Au   -0.13584   -0.18246    0.03461
 32 Pd    0.08562   -0.06037    0.02833
 33 Pd    0.00484   -0.04322   -0.05241
 34 Pd   -0.07928   -0.10595   -0.00903
 35 Pd    0.13238    0.11598    0.00927
 36 Pd   -0.00734   -0.05542    0.13517
 37 Pd   -0.05526    0.12567   -0.01188
 38 Pd    0.01135    0.03807    0.06341
 39 Pd   -0.06555    0.02453    0.04926
 40 Pd   -0.01504   -0.09200    0.17887
 41 Au    0.08841   -0.10099   -0.08764
 42 Pd   -0.00484   -0.03206    0.20900
 43 Pd    0.06733   -0.06450    0.19667
 44 Pd    0.02372    0.02618   -0.05284
 45 Pd    0.03657   -0.09050   -0.14739
 46 Pd   -0.02497    0.10483   -0.21813

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323961   -0.038267   10.049073    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084750    2.167432   10.034366    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.623212    4.026844   10.697955    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772783    1.807634   10.790454    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268600    3.680671   11.566252    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.481441    1.437807   11.483775    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.933858    3.290941   12.452311    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181146    1.081005   12.434606    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.684706    2.910475   13.312833    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888035    0.686385   13.288327    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.410639    2.583997   14.118376    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.568623    0.331905   14.114061    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.106180    2.207290   14.934847    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280252   -0.027860   14.910290    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774586    1.836765   15.759823    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580702    4.062191   15.774254    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483919    1.475609   16.584038    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311972    3.703964   16.629631    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197017    1.113744   17.508425    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000737    3.304501   17.387963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900781    0.737169   18.193978    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686930    2.943085   18.172758    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580101    0.385863   18.958187    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.310648    2.569938   18.930260    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882857    4.374926   10.020359    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690254    6.614646   10.039836    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167571    8.448035   10.832969    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.368712    6.254106   10.823522    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844422    8.096272   11.580369    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.032900    5.896421   11.507607    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.568449    7.707136   12.439291    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.760242    5.545098   12.466634    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295819    7.316428   13.287711    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.522975    5.164537   13.296947    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.955880    6.967109   14.114306    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182573    4.794275   14.147312    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670127    6.572222   14.932146    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.849185    4.418440   14.962046    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389259    6.214858   15.757563    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180929    8.423670   15.727277    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.058614    5.822067   16.603634    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.883201    8.041266   16.564581    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771371    5.473328   17.428310    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581969    7.655244   17.452187    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493596    5.135446   18.149286    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289918    7.296366   18.148299    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.970170    7.001362   18.929358    ( 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 19:00:00  -142.157052  -1.68
iter:   2 19:01:21  -186.731941  -1.12  -1.79
iter:   3 19:02:42  -139.191495  -1.75  -1.41
iter:   4 19:04:04  -134.559463  -2.25  -2.01
iter:   5 19:05:27  -134.039359  -2.93  -2.40
iter:   6 19:06:49  -134.031329  -3.53  -2.60
iter:   7 19:08:11  -133.916384c -3.58  -2.61
iter:   8 19:09:33  -133.896363c -4.38  -2.81
iter:   9 19:10:55  -133.882676c -3.94  -2.92
iter:  10 19:12:17  -133.881736c -4.44  -3.13
iter:  11 19:13:39  -133.880329c -5.12  -3.21
iter:  12 19:15:00  -133.881105c -4.69  -3.28
iter:  13 19:16:21  -133.877248c -5.22  -3.22
iter:  14 19:17:43  -133.876832c -5.50  -3.58
iter:  15 19:19:04  -133.876398c -5.64  -3.55
iter:  16 19:20:25  -133.876449c -5.68  -3.74
iter:  17 19:21:47  -133.876445c -5.95  -3.89
iter:  18 19:23:09  -133.876962c -6.12  -3.97
iter:  19 19:24:30  -133.875986c -6.29  -3.93
iter:  20 19:25:52  -133.876379c -6.53  -3.94
iter:  21 19:27:13  -133.876124c -6.68  -4.19c
iter:  22 19:28:34  -133.876126c -7.02  -4.37c
iter:  23 19:29:56  -133.876160c -7.24  -4.48c
iter:  24 19:31:20  -133.876221c -7.31  -4.59c
iter:  25 19:32:41  -133.876123c -7.71c -4.70c

Converged after 25 iterations.

Dipole moment: (-155.327579, 3.246813, 0.074319) |e|*Ang

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

Kinetic:       -228.016695
Potential:      +31.695426
External:        +0.000000
XC:             +67.100240
Entropy (-ST):   -2.546677
Local:           -3.381756
--------------------------
Free energy:   -135.149461
Extrapolated:  -133.876123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.40657    1.41563
  0   350     -0.39778    1.37860
  0   351     -0.38353    1.31597
  0   352     -0.37273    1.26657

  1   349     -0.37116    1.25927
  1   350     -0.35016    1.15897
  1   351     -0.33098    1.06433
  1   352     -0.30750    0.94708


Fermi level: -0.31809

No gap

Forces in eV/Ang:
  0 Pd    0.10885   -0.06134   -0.08121
  1 Pd    0.00435   -0.03610    0.02676
  2 Au   -0.04628    0.01601   -0.09127
  3 Pd   -0.03423    0.07339    0.01898
  4 Pd   -0.01010   -0.00723   -0.04638
  5 Au   -0.01550    0.04333   -0.14831
  6 Au   -0.05954    0.01870    0.11551
  7 Pd   -0.06701    0.10894    0.13324
  8 Au    0.05315    0.00020   -0.07059
  9 Pd    0.00920    0.10762    0.01577
 10 Au    0.01237    0.02916   -0.06489
 11 Pd    0.03900    0.04289   -0.10466
 12 Pd   -0.06540   -0.01654    0.08339
 13 Au    0.00963    0.02255    0.17369
 14 Pd    0.05986   -0.00705   -0.06185
 15 Pd    0.02103   -0.08510   -0.10032
 16 Pd    0.07946   -0.04708   -0.20477
 17 Pd    0.09270   -0.06712    0.01706
 18 Au   -0.00549   -0.03596    0.13288
 19 Pd    0.02515   -0.01999    0.11781
 20 Pd    0.00795    0.01836    0.00162
 21 Pd   -0.08363    0.02513    0.01408
 22 Pd   -0.03809    0.04010   -0.03703
 23 Pd   -0.16639    0.07896    0.02956
 24 Pd    0.06671   -0.05205    0.04605
 25 Pd   -0.00111    0.00352    0.05905
 26 Pd    0.01357    0.01537   -0.01856
 27 Pd   -0.03199   -0.03995    0.00110
 28 Pd   -0.00865   -0.03519   -0.06152
 29 Au    0.02454   -0.01036   -0.16776
 30 Pd   -0.11178    0.03694    0.13903
 31 Au    0.00517    0.00109    0.00705
 32 Pd   -0.01089   -0.03112    0.00207
 33 Pd   -0.05149   -0.07231   -0.05564
 34 Pd    0.00403   -0.05310   -0.06572
 35 Pd    0.00177   -0.04518   -0.05550
 36 Pd    0.03140   -0.00094    0.03791
 37 Pd    0.04510   -0.01976    0.01777
 38 Pd   -0.00233    0.02609   -0.08104
 39 Pd   -0.02049    0.00279    0.06614
 40 Pd    0.04495   -0.02489    0.06810
 41 Au    0.05415   -0.03473   -0.17254
 42 Pd   -0.00468    0.01105    0.14098
 43 Pd    0.01556    0.03573    0.09651
 44 Pd    0.00397    0.00802    0.08539
 45 Pd    0.03286   -0.01845    0.00351
 46 Pd   -0.03129    0.05427    0.00233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350553   -0.056642   10.045386    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086867    2.154903   10.042736    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.622670    4.025582   10.662930    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765629    1.814496   10.788118    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262113    3.683105   11.544422    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475356    1.443406   11.431998    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.920907    3.299540   12.469798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168826    1.092531   12.451934    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693785    2.909547   13.303420    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887799    0.691674   13.292564    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.416718    2.588448   14.110702    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572859    0.332200   14.101921    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.100915    2.204413   14.953060    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281132   -0.026598   14.937709    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779145    1.834971   15.758061    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582226    4.056480   15.766806    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497431    1.469066   16.556881    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333447    3.701111   16.649338    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.200367    1.110332   17.553619    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010010    3.302390   17.409351    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902531    0.741511   18.193839    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672643    2.949799   18.171118    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572871    0.395894   18.942051    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.270135    2.583429   18.917685    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895472    4.362505   10.033594    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695243    6.619689   10.055660    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167567    8.454565   10.832205    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.360429    6.253501   10.823954    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836224    8.099255   11.558127    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.030156    5.899666   11.456698    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553544    7.716629   12.456553    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.756277    5.547862   12.469745    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298664    7.308730   13.290219    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.521439    5.158457   13.290742    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.951813    6.957739   14.107482    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186751    4.795411   14.147272    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674873    6.567181   14.943180    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.850818    4.421974   14.971011    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390103    6.217284   15.751086    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176786    8.424012   15.736496    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.061921    5.810202   16.624834    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.894752    8.030850   16.539703    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770970    5.470611   17.461224    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588491    7.652677   17.482125    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.495916    5.138005   18.153265    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296764    7.286703   18.138328    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.964656    7.017354   18.911761    ( 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 19:34:41  -135.851526  -2.00
iter:   2 19:36:02  -150.318809  -1.76  -2.10
iter:   3 19:37:23  -135.293891  -2.26  -1.70
iter:   4 19:38:46  -134.057853  -2.82  -2.26
iter:   5 19:40:09  -133.977620  -3.50  -2.73
iter:   6 19:41:32  -133.978108c -4.02  -2.92
iter:   7 19:42:55  -133.958615c -4.47  -2.94
iter:   8 19:44:19  -133.954224c -4.42  -3.11
iter:   9 19:45:40  -133.951270c -4.56  -3.25
iter:  10 19:47:02  -133.951245c -5.20  -3.40
iter:  11 19:48:24  -133.950471c -5.13  -3.46
iter:  12 19:49:46  -133.950900c -5.24  -3.50
iter:  13 19:51:08  -133.949181c -5.72  -3.71
iter:  14 19:52:29  -133.949433c -6.18  -3.75
iter:  15 19:53:51  -133.948943c -6.17  -3.90
iter:  16 19:55:14  -133.948996c -6.19  -3.86
iter:  17 19:56:37  -133.948882c -6.45  -4.10c
iter:  18 19:57:59  -133.949217c -6.70  -4.12c
iter:  19 19:59:22  -133.948964c -7.10  -4.27c
iter:  20 20:00:45  -133.949377c -6.84  -4.28c
iter:  21 20:02:08  -133.949147c -7.26  -4.35c
iter:  22 20:03:30  -133.949292c -7.38  -4.50c
iter:  23 20:04:51  -133.949270c -7.67c -4.55c

Converged after 23 iterations.

Dipole moment: (-154.268444, 4.159612, 0.071869) |e|*Ang

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

Kinetic:       -231.134906
Potential:      +34.159900
External:        +0.000000
XC:             +67.662875
Entropy (-ST):   -2.530521
Local:           -3.371878
--------------------------
Free energy:   -135.214530
Extrapolated:  -133.949270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42234    1.42692
  0   350     -0.41216    1.38438
  0   351     -0.39733    1.31945
  0   352     -0.38556    1.26566

  1   349     -0.38334    1.25535
  1   350     -0.35900    1.13853
  1   351     -0.34065    1.04761
  1   352     -0.31693    0.92918


Fermi level: -0.33112

No gap

Forces in eV/Ang:
  0 Pd    0.01088    0.00891   -0.01820
  1 Pd   -0.01333    0.02571    0.04103
  2 Au   -0.01790    0.03057   -0.02268
  3 Pd   -0.02190    0.04730    0.04359
  4 Pd    0.01303   -0.01099   -0.01453
  5 Au    0.05448   -0.03663   -0.07191
  6 Au   -0.01740   -0.00389    0.05225
  7 Pd   -0.04743    0.00746    0.06123
  8 Au    0.00319    0.00916   -0.08679
  9 Pd   -0.01152    0.07912    0.01222
 10 Au    0.00143    0.03438   -0.06568
 11 Pd    0.02144    0.04420   -0.13668
 12 Pd   -0.02687    0.00383    0.10214
 13 Au    0.03247   -0.00497    0.06448
 14 Pd    0.05238   -0.00497   -0.06840
 15 Pd    0.05124   -0.06197   -0.02104
 16 Pd    0.01339    0.01018   -0.05653
 17 Pd   -0.00798   -0.05670   -0.04825
 18 Au   -0.05974    0.00397    0.08339
 19 Pd   -0.00700   -0.03270    0.08160
 20 Pd    0.03083   -0.00299   -0.02197
 21 Pd   -0.03597   -0.01370   -0.02176
 22 Pd   -0.04099    0.02035   -0.05992
 23 Pd   -0.07268    0.03250    0.06299
 24 Pd    0.00752   -0.02763   -0.00286
 25 Pd   -0.02247    0.00384    0.01135
 26 Pd    0.00984   -0.00506    0.03776
 27 Pd   -0.01166   -0.05136    0.03276
 28 Pd    0.01174   -0.02459   -0.00109
 29 Au    0.03008   -0.03394   -0.04729
 30 Pd   -0.01625    0.05460    0.08013
 31 Au    0.00815   -0.01876    0.01448
 32 Pd   -0.04223    0.03846   -0.04217
 33 Pd   -0.05872   -0.03711   -0.06716
 34 Pd   -0.00261    0.00261   -0.08037
 35 Pd   -0.02995   -0.04535   -0.03782
 36 Pd    0.04135   -0.01372    0.01365
 37 Pd    0.05789   -0.05820    0.04988
 38 Pd    0.00476   -0.06533   -0.03710
 39 Pd    0.04563   -0.00644    0.02572
 40 Pd    0.05362   -0.00337   -0.04254
 41 Au    0.00242    0.01620   -0.05439
 42 Pd    0.02828    0.04334    0.04801
 43 Pd   -0.02073    0.04362    0.04414
 44 Pd   -0.00282    0.00031    0.03202
 45 Pd   -0.00240    0.00376    0.07768
 46 Pd    0.00359    0.05230    0.08196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365805   -0.065573   10.044177    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086107    2.151470   10.052901    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.622016    4.027722   10.639858    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759504    1.822663   10.792031    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259363    3.683682   11.528915    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.479306    1.440635   11.392247    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.913082    3.305752   12.484204    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155885    1.095732   12.466750    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698411    2.910953   13.286212    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885364    0.701057   13.296529    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.420376    2.594384   14.098406    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577489    0.336830   14.078490    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.096361    2.203342   14.977370    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285997   -0.026903   14.958205    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786814    1.832951   15.750563    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589799    4.047944   15.763771    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505271    1.468123   16.539552    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.342998    3.694111   16.655953    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.194266    1.110237   17.591155    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014312    3.296979   17.430776    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907853    0.743359   18.190274    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661299    2.951368   18.166005    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563623    0.404020   18.923542    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.238872    2.593857   18.916274    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.902120    4.352213   10.040713    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695644    6.623893   10.065341    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168318    8.457745   10.838165    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.354324    6.247688   10.828981    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832178    8.099978   11.544953    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.031803    5.897097   11.422112    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546698    7.729981   12.473415    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.753668    5.545426   12.473854    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295340    7.310499   13.285653    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.514104    5.152023   13.278888    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.948008    6.953748   14.094048    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185888    4.792344   14.144250    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682606    6.561496   14.951606    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858012    4.417424   14.983353    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391555    6.208155   15.745604    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181392    8.423325   15.743590    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069869    5.802492   16.630355    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.900726    8.027396   16.522866    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775120    5.474576   17.484692    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589391    7.655386   17.505069    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496990    5.139530   18.156247    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299576    7.281194   18.142222    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.962898    7.033777   18.910884    ( 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 20:06:49  -134.500476  -2.22
iter:   2 20:08:08  -134.496623  -2.59  -2.39
iter:   3 20:09:27  -134.442062c -3.13  -2.45
iter:   4 20:10:47  -133.996790  -3.68  -2.41
iter:   5 20:12:08  -133.990294  -4.31  -3.03
iter:   6 20:13:28  -133.985727c -4.46  -3.12
iter:   7 20:14:49  -133.982903c -4.70  -3.23
iter:   8 20:16:11  -133.981632c -4.78  -3.36
iter:   9 20:17:31  -133.980755c -5.19  -3.50
iter:  10 20:18:53  -133.990103c -5.18  -3.54
iter:  11 20:20:15  -133.980756c -5.35  -3.30
iter:  12 20:21:36  -133.980785c -5.77  -3.85
iter:  13 20:22:56  -133.980812c -6.04  -3.94
iter:  14 20:24:17  -133.980737c -6.13  -4.04c
iter:  15 20:25:40  -133.980701c -6.32  -4.16c
iter:  16 20:27:12  -133.980304c -6.51  -4.23c
iter:  17 20:28:42  -133.980737c -6.87  -4.18c
iter:  18 20:30:10  -133.980513c -7.00  -4.33c
iter:  19 20:31:38  -133.980537c -7.38  -4.54c
iter:  20 20:33:07  -133.980502c -7.29  -4.60c
iter:  21 20:34:37  -133.980527c -7.57c -4.70c

Converged after 21 iterations.

Dipole moment: (-153.734178, 4.846458, 0.069905) |e|*Ang

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

Kinetic:       -233.134919
Potential:      +35.752648
External:        +0.000000
XC:             +68.032784
Entropy (-ST):   -2.518474
Local:           -3.371803
--------------------------
Free energy:   -135.239765
Extrapolated:  -133.980527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43302    1.43635
  0   350     -0.42324    1.39593
  0   351     -0.40466    1.31486
  0   352     -0.39551    1.27307

  1   349     -0.39089    1.25155
  1   350     -0.36406    1.12229
  1   351     -0.34605    1.03285
  1   352     -0.32177    0.91172


Fermi level: -0.33948

No gap

Forces in eV/Ang:
  0 Pd   -0.02312    0.01586    0.00829
  1 Pd   -0.02106    0.04142    0.04669
  2 Au    0.00754    0.00495    0.01320
  3 Pd    0.00525   -0.00695    0.04184
  4 Pd    0.02574   -0.01993    0.01621
  5 Au    0.03053   -0.02412   -0.02009
  6 Au   -0.01960   -0.03768    0.02746
  7 Pd    0.02536   -0.00900    0.00402
  8 Au   -0.00141    0.00286   -0.04091
  9 Pd   -0.03137    0.03750    0.01463
 10 Au   -0.01908   -0.00277   -0.03621
 11 Pd    0.00291    0.03053   -0.05743
 12 Pd    0.00463   -0.00058    0.05467
 13 Au    0.03350   -0.01916    0.02166
 14 Pd    0.03539    0.00330   -0.06790
 15 Pd    0.03171   -0.03050   -0.00754
 16 Pd   -0.01865    0.02816    0.01367
 17 Pd   -0.05484   -0.02938   -0.05080
 18 Au   -0.04701    0.00141    0.03785
 19 Pd   -0.03565   -0.01135    0.02507
 20 Pd   -0.01883   -0.01526   -0.04070
 21 Pd    0.00162   -0.01203   -0.03795
 22 Pd   -0.01565    0.00524   -0.02561
 23 Pd    0.00797   -0.00150    0.06252
 24 Pd   -0.03061    0.00220   -0.03185
 25 Pd   -0.02452    0.00869    0.00915
 26 Pd    0.00025   -0.01227    0.05556
 27 Pd    0.00672   -0.00860    0.02845
 28 Pd    0.02033   -0.01805    0.03862
 29 Au    0.00986   -0.02123    0.04009
 30 Pd    0.02378   -0.02451   -0.00995
 31 Au    0.01238    0.01799    0.00846
 32 Pd   -0.02317    0.02036   -0.01274
 33 Pd   -0.02966    0.01271   -0.03050
 34 Pd   -0.00118    0.02151   -0.05261
 35 Pd   -0.02051    0.00381   -0.02802
 36 Pd    0.01627   -0.00226   -0.01399
 37 Pd    0.04145   -0.04292    0.03809
 38 Pd    0.03003   -0.03993   -0.00042
 39 Pd    0.02409   -0.03014   -0.00399
 40 Pd    0.03320    0.02890   -0.07206
 41 Au   -0.00696    0.01196   -0.03047
 42 Pd    0.01653    0.04909   -0.02942
 43 Pd   -0.01702    0.02719   -0.01702
 44 Pd   -0.00039    0.00609   -0.00712
 45 Pd   -0.01139    0.01312    0.04373
 46 Pd    0.02339    0.02624    0.06607

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366716   -0.065975   10.044202    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083456    2.155357   10.059839    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.622428    4.028121   10.637479    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759315    1.823746   10.797864    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261368    3.681420   11.527827    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482798    1.438613   11.382425    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.909799    3.303881   12.490909    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155828    1.095699   12.470938    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699859    2.912168   13.276906    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881228    0.707373   13.298993    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.418541    2.594420   14.091226    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579301    0.341619   14.067256    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.095470    2.202530   14.988825    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.290752   -0.028399   14.965881    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792501    1.832634   15.741416    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594882    4.042561   15.761689    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505280    1.470704   16.536515    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.338984    3.688940   16.651710    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.187794    1.109946   17.602576    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010975    3.294558   17.438268    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906349    0.742123   18.184748    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658859    2.950538   18.160803    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560021    0.406299   18.917269    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.233287    2.596061   18.923478    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900078    4.350395   10.038892    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692905    6.625839   10.068297    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168567    8.456991   10.845507    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.353777    6.245634   10.833070    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.833518    8.098038   11.546630    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.033791    5.893755   11.420032    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547856    7.729733   12.475871    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.754108    5.545814   12.475661    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292337    7.312805   13.283513    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508839    5.151640   13.272642    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.947016    6.954799   14.085096    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184002    4.792477   14.139729    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685849    6.560243   14.952039    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864233    4.411974   14.989473    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395398    6.202444   15.744429    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.184487    8.419775   15.744910    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075396    5.804490   16.623495    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.901501    8.027718   16.515074    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777666    5.481173   17.486236    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587794    7.659251   17.507507    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497196    5.140645   18.156406    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.298949    7.281597   18.147655    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.965161    7.040006   18.918203    ( 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 20:36:48  -134.189890  -2.94
iter:   2 20:38:17  -137.690967  -2.64  -2.55
iter:   3 20:39:45  -134.055587  -3.06  -2.00
iter:   4 20:41:13  -133.994459  -3.90  -2.90
iter:   5 20:42:42  -133.992484c -4.77  -3.39
iter:   6 20:44:11  -133.991420c -5.08  -3.43
iter:   7 20:45:41  -133.990918c -5.20  -3.58
iter:   8 20:47:10  -133.990918c -5.62  -3.74
iter:   9 20:48:40  -133.993133c -5.78  -3.86
iter:  10 20:50:09  -133.990907c -6.03  -3.66
iter:  11 20:51:38  -133.991291c -6.16  -4.06c
iter:  12 20:53:08  -133.991064c -6.46  -4.09c
iter:  13 20:54:38  -133.991079c -6.80  -4.20c
iter:  14 20:56:07  -133.990885c -6.89  -4.29c
iter:  15 20:57:36  -133.990774c -6.89  -4.44c
iter:  16 20:59:06  -133.990938c -7.44c -4.55c

Converged after 16 iterations.

Dipole moment: (-153.787364, 5.017940, 0.067505) |e|*Ang

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

Kinetic:       -233.416252
Potential:      +35.970580
External:        +0.000000
XC:             +68.069022
Entropy (-ST):   -2.516127
Local:           -3.356225
--------------------------
Free energy:   -135.249002
Extrapolated:  -133.990938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43459    1.43853
  0   350     -0.42546    1.40094
  0   351     -0.40527    1.31297
  0   352     -0.39756    1.27777

  1   349     -0.39192    1.25158
  1   350     -0.36450    1.11943
  1   351     -0.34717    1.03331
  1   352     -0.32203    0.90788


Fermi level: -0.34050

No gap

Forces in eV/Ang:
  0 Pd   -0.00364    0.00231    0.00806
  1 Pd   -0.00693    0.01357    0.02351
  2 Au    0.00412    0.00487    0.00410
  3 Pd   -0.00389   -0.01991    0.01202
  4 Pd   -0.00062   -0.00218    0.01586
  5 Au    0.01432   -0.01583   -0.00756
  6 Au    0.00609   -0.01114    0.01739
  7 Pd    0.01289   -0.01982   -0.00031
  8 Au   -0.00270    0.00934   -0.01192
  9 Pd   -0.01181   -0.00591    0.01906
 10 Au    0.00376   -0.01640   -0.01339
 11 Pd    0.01109   -0.00185   -0.00144
 12 Pd   -0.00070    0.00145    0.02041
 13 Au    0.00119   -0.00851   -0.00650
 14 Pd    0.00396    0.00038   -0.02090
 15 Pd    0.00781    0.01384   -0.00812
 16 Pd   -0.00982    0.00893    0.02687
 17 Pd   -0.02759    0.00447   -0.01996
 18 Au   -0.02573    0.00150    0.02945
 19 Pd   -0.02405    0.01315    0.00299
 20 Pd   -0.02121   -0.00887   -0.03612
 21 Pd    0.00423    0.00517   -0.02904
 22 Pd   -0.00508    0.00343   -0.00749
 23 Pd    0.01288   -0.00260    0.03483
 24 Pd   -0.01727   -0.00011   -0.01018
 25 Pd   -0.00945   -0.00064   -0.00221
 26 Pd   -0.00204   -0.00328    0.02790
 27 Pd    0.01140    0.00467   -0.00035
 28 Pd    0.00331    0.00481    0.02936
 29 Au   -0.00491   -0.00833    0.04499
 30 Pd    0.02750   -0.01120   -0.01546
 31 Au   -0.00497   -0.00315   -0.00285
 32 Pd   -0.00457   -0.00294    0.01592
 33 Pd    0.01084    0.01132    0.01122
 34 Pd    0.00362    0.01696   -0.01320
 35 Pd   -0.00685    0.00377   -0.00297
 36 Pd    0.00809    0.00596   -0.01488
 37 Pd    0.00824   -0.00830    0.01109
 38 Pd    0.01252   -0.00993    0.01508
 39 Pd    0.00238   -0.01791   -0.00748
 40 Pd    0.00396    0.01495   -0.02369
 41 Au   -0.00471    0.01103   -0.00494
 42 Pd    0.00153    0.01067   -0.03002
 43 Pd   -0.00242    0.00063   -0.02002
 44 Pd   -0.00105    0.00702   -0.01160
 45 Pd   -0.00192   -0.00035    0.01139
 46 Pd    0.01829    0.00825    0.00666

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.420    28.419   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    143.869   143.869   1.1% |
Hamiltonian:                                20.883     0.094   0.0% |
 Atomic:                                     3.207     2.231   0.0% |
  XC Correction:                             0.976     0.976   0.0% |
 Calculate atomic Hamiltonians:             12.194    12.194   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 5.331     5.331   0.0% |
LCAO initialization:                       124.822     0.400   0.0% |
 LCAO eigensolver:                           8.026     0.002   0.0% |
  Calculate projections:                     0.084     0.084   0.0% |
  DenseAtomicCorrection:                     0.072     0.072   0.0% |
  Distribute overlap matrix:                 0.305     0.305   0.0% |
  Orbital Layouts:                           0.554     0.554   0.0% |
  Potential matrix:                          6.963     6.963   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                             114.566   114.566   0.9% |
 Set positions (LCAO WFS):                   1.830     0.431   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.954     0.954   0.0% |
  ST tci:                                    0.354     0.354   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                0.657     0.657   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                               12799.895   531.197   4.0% |-|
 Davidson:                               10904.659  2329.454  17.7% |------|
  Apply H:                                 908.921   896.274   6.8% |--|
   HMM T:                                   12.647    12.647   0.1% |
  Subspace diag:                          1807.413     0.036   0.0% |
   calc_h_matrix:                         1240.225   332.861   2.5% ||
    Apply H:                               907.363   894.436   6.8% |--|
     HMM T:                                 12.927    12.927   0.1% |
   diagonalize:                             32.163    32.163   0.2% |
   rotate_psi:                             534.989   534.989   4.1% |-|
  calc. matrices:                         3972.431  2148.519  16.3% |------|
   Apply H:                               1823.913  1798.600  13.7% |----|
    HMM T:                                  25.312    25.312   0.2% |
  diagonalize:                             784.102   784.102   6.0% |-|
  rotate_psi:                             1102.338  1102.338   8.4% |--|
 Density:                                  831.713     0.007   0.0% |
  Atomic density matrices:                   2.006     2.006   0.0% |
  Mix:                                     318.218   318.218   2.4% ||
  Multipole moments:                         0.162     0.162   0.0% |
  Pseudo density:                          511.321   511.314   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              491.633     2.286   0.0% |
  Atomic:                                   71.655    48.612   0.4% |
   XC Correction:                           23.042    23.042   0.2% |
  Calculate atomic Hamiltonians:           287.486   287.486   2.2% ||
  Communicate:                               0.112     0.112   0.0% |
  Poisson:                                   1.352     1.352   0.0% |
  XC 3D grid:                              128.742   128.742   1.0% |
 Orthonormalize:                            40.693     0.003   0.0% |
  calc_s_matrix:                             6.757     6.757   0.1% |
  inverse-cholesky:                          0.598     0.598   0.0% |
  projections:                              22.344    22.344   0.2% |
  rotate_psi_s:                             10.991    10.991   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      55.277    55.277   0.4% |
-------------------------------------------------------------------
Total:                                             13173.858 100.0%

Memory usage: 1.32 GiB
Date: Wed Mar 22 20:59:31 2023
