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

User:   lacmarco@node046.cluster
Date:   Thu Mar 23 07:05:37 2023
Arch:   x86_64
Pid:    75003
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: 224.22 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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Au             Pd             Au          
                PPd            PAu                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PAu    Pd       Au                
          Au                                      
                          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 Au     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 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    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 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 07:09:24  -178.000598
iter:   2 07:10:40  -165.597897  -1.30  -1.20
iter:   3 07:11:54  -163.155721  -1.49  -1.27
iter:   4 07:13:10  -195.994617  -0.82  -1.30
iter:   5 07:14:25  -156.686020  -0.77  -1.27
iter:   6 07:15:38  -144.194748  -1.77  -1.71
iter:   7 07:16:52  -139.572136  -1.90  -1.79
iter:   8 07:18:07  -138.896456  -2.32  -1.84
iter:   9 07:19:21  -138.690691  -2.09  -1.94
iter:  10 07:20:35  -137.987320  -2.76  -2.04
iter:  11 07:21:49  -137.744594  -3.04  -2.12
iter:  12 07:23:03  -137.541307  -3.22  -2.22
iter:  13 07:24:17  -137.379184  -2.96  -2.32
iter:  14 07:25:31  -137.337792c -3.21  -2.46
iter:  15 07:26:30  -137.393517c -3.91  -2.61
iter:  16 07:27:28  -137.308741c -3.87  -2.61
iter:  17 07:28:26  -137.277112c -3.56  -2.77
iter:  18 07:29:21  -137.275434c -4.28  -3.14
iter:  19 07:30:17  -137.274727c -5.00  -3.26
iter:  20 07:31:14  -137.274170c -5.15  -3.32
iter:  21 07:32:19  -137.274804c -5.31  -3.45
iter:  22 07:33:38  -137.276495c -5.49  -3.53
iter:  23 07:34:58  -137.274583c -5.71  -3.39
iter:  24 07:36:18  -137.273895c -5.88  -3.67
iter:  25 07:37:37  -137.273888c -6.40  -3.84
iter:  26 07:38:58  -137.273651c -6.05  -3.90
iter:  27 07:40:18  -137.273601c -6.53  -4.01c
iter:  28 07:41:38  -137.273533c -6.55  -4.11c
iter:  29 07:42:59  -137.273809c -6.79  -4.03c
iter:  30 07:44:18  -137.273563c -6.83  -4.07c
iter:  31 07:45:39  -137.273622c -6.97  -4.36c
iter:  32 07:46:59  -137.273603c -7.64c -4.47c

Converged after 32 iterations.

Dipole moment: (-158.838550, -2.057871, -0.013115) |e|*Ang

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

Kinetic:       -226.765725
Potential:      +28.291651
External:        +0.000000
XC:             +65.695309
Entropy (-ST):   -2.534506
Local:           -3.227585
--------------------------
Free energy:   -138.540856
Extrapolated:  -137.273603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40539    1.56214
  0   355     -0.39156    1.51300
  0   356     -0.35615    1.37115
  0   357     -0.34552    1.32446

  1   354     -0.33243    1.26469
  1   355     -0.32027    1.20729
  1   356     -0.29755    1.09646
  1   357     -0.29050    1.06144


Fermi level: -0.27820

No gap

Forces in eV/Ang:
  0 Pd    0.16263   -0.10017    0.36173
  1 Pd   -0.08652   -0.09919    0.33801
  2 Pd    0.17785    0.20902    0.06672
  3 Au    0.04994   -0.18041   -0.60292
  4 Pd    0.03220    0.12026   -0.20099
  5 Au    0.18030   -0.01419   -0.57670
  6 Pd   -0.37206    0.16595    0.02064
  7 Pd   -0.15466    0.17810   -0.12419
  8 Pd    0.23355    0.15827    0.19124
  9 Au    0.06562    0.00920    0.22699
 10 Pd    0.07302    0.05543    0.24526
 11 Pd    0.06813    0.03937    0.27697
 12 Pd   -0.22350   -0.00683    0.01171
 13 Pd   -0.09531    0.38120    0.01133
 14 Pd    0.11687    0.02776    0.00443
 15 Pd    0.06935   -0.29021    0.08265
 16 Pd    0.07809   -0.01129    0.04828
 17 Pd    0.01115   -0.33103   -0.02007
 18 Pd   -0.16513    0.11389    0.14972
 19 Pd    0.04421   -0.05075    0.27292
 20 Au    0.03440    0.21102    0.37341
 21 Pd    0.15201    0.07033   -0.11192
 22 Pd    0.03426    0.06039   -0.46951
 23 Pd   -0.12303   -0.02509   -0.45626
 24 Au   -0.04243    0.14629   -0.06253
 25 Pd    0.12068   -0.00671    0.41704
 26 Pd   -0.12825   -0.06396   -0.15003
 27 Pd   -0.10000   -0.04570    0.03827
 28 Pd    0.04394   -0.26512   -0.30355
 29 Pd   -0.04902    0.03041   -0.30574
 30 Pd   -0.12615   -0.02304   -0.24517
 31 Pd    0.01139    0.18535   -0.20577
 32 Au   -0.00766   -0.12932   -0.22780
 33 Pd    0.01848   -0.28671   -0.23989
 34 Pd    0.01894    0.00186    0.07256
 35 Pd   -0.01271   -0.21404   -0.02555
 36 Au   -0.10825    0.21467   -0.09897
 37 Au   -0.15496   -0.16965   -0.04472
 38 Au   -0.00092   -0.19233    0.01311
 39 Pd    0.05954    0.18484   -0.06926
 40 Pd    0.33064   -0.04293   -0.05298
 41 Pd    0.12846   -0.03916    0.08404
 42 Pd    0.07573   -0.04113    0.50116
 43 Pd   -0.15969    0.16522    0.42681
 44 Pd   -0.26743   -0.15861    0.02378
 45 Au   -0.21738    0.24531    0.53429
 46 Au    0.05256   -0.17426    0.10508
 47 Pd    0.14512   -0.00764   -0.32970

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297149   -0.010017   10.036173    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067420    2.188726   10.033801    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605891    4.051751   10.826059    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.797915    1.814163   10.759094    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284105    3.676435   11.618674    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.503730    1.464344   11.581103    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936459    3.314562   12.460224    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163013    1.117133   12.445741    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713868    2.947354   13.296671    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901890    0.733801   13.300245    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390595    2.570629   14.121459    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594919    0.370378   14.124630    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053722    2.197962   14.917491    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271355    0.038120   14.917453    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804608    1.834980   15.736150    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595042    4.001828   15.743971    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493509    1.464635   16.559921    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282001    3.631305   16.553086    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.161966    1.110711   17.389452    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978086    3.292893   17.401771    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.898768    0.753983   18.231207    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705715    2.938559   18.182674    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591533    0.372479   18.966302    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370990    2.562577   18.967626    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.867015    4.411919    9.993747    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678512    6.595264   10.041704    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165654    8.421744   10.804384    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373293    6.224924   10.823214    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875653    8.035187   11.608418    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071170    5.866094   11.608199    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551423    7.692954   12.433643    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769990    5.515147   12.437583    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280120    7.315885   13.254767    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487548    5.101500   13.253558    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975559    6.962562   14.104189    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177208    4.742327   14.094378    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.655619    6.617402   14.906423    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.855762    4.380325   14.911847    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383201    6.210261   15.737017    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.184433    8.446623   15.728780    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109136    5.858760   16.549795    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884104    8.057782   16.563497    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776424    5.492500   17.424595    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.548069    7.711779   17.417160    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.458957    5.114311   18.196244    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.259148    7.353348   18.247295    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.183735    4.746305   19.023761    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.988177    6.961612   18.980283    ( 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 07:48:56  -142.749221  -1.44
iter:   2 07:50:16  -140.984117  -1.76  -1.91
iter:   3 07:51:34  -143.321163  -2.11  -2.04
iter:   4 07:52:47  -137.944744  -2.64  -1.89
iter:   5 07:53:58  -137.750575  -3.14  -2.45
iter:   6 07:55:12  -137.678710c -3.24  -2.55
iter:   7 07:56:26  -137.685112c -3.73  -2.64
iter:   8 07:57:40  -137.609697c -3.58  -2.67
iter:   9 07:58:53  -137.604735c -4.03  -2.93
iter:  10 08:00:06  -137.602675c -4.68  -3.04
iter:  11 08:01:20  -137.608895c -4.89  -3.07
iter:  12 08:02:34  -137.599671c -4.69  -3.05
iter:  13 08:03:48  -137.598334c -4.63  -3.21
iter:  14 08:05:02  -137.598097c -5.21  -3.38
iter:  15 08:06:16  -137.598045c -5.38  -3.48
iter:  16 08:07:29  -137.597426c -5.33  -3.61
iter:  17 08:08:44  -137.599799c -5.46  -3.79
iter:  18 08:09:58  -137.597177c -5.89  -3.55
iter:  19 08:11:11  -137.597173c -6.30  -3.87
iter:  20 08:12:25  -137.597004c -6.29  -3.98
iter:  21 08:13:37  -137.596960c -6.46  -4.05c
iter:  22 08:14:51  -137.596871c -6.60  -4.17c
iter:  23 08:16:06  -137.596983c -6.95  -4.29c
iter:  24 08:17:20  -137.596794c -7.08  -4.25c
iter:  25 08:18:33  -137.596872c -7.17  -4.25c
iter:  26 08:19:46  -137.596868c -7.28  -4.45c
iter:  27 08:21:00  -137.596885c -7.39  -4.57c
iter:  28 08:22:13  -137.596888c -7.70c -4.63c

Converged after 28 iterations.

Dipole moment: (-160.650048, -3.378635, -0.013644) |e|*Ang

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

Kinetic:       -237.977490
Potential:      +38.003473
External:        +0.000000
XC:             +66.849072
Entropy (-ST):   -2.530351
Local:           -3.206767
--------------------------
Free energy:   -138.862063
Extrapolated:  -137.596888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41060    1.54893
  0   355     -0.39867    1.50589
  0   356     -0.36377    1.36501
  0   357     -0.34756    1.29282

  1   354     -0.34068    1.26102
  1   355     -0.32444    1.18391
  1   356     -0.30248    1.07606
  1   357     -0.29931    1.06033


Fermi level: -0.28723

No gap

Forces in eV/Ang:
  0 Pd    0.14917   -0.11426    0.09231
  1 Pd   -0.02739   -0.03221    0.17453
  2 Pd    0.00524   -0.01458   -0.00931
  3 Au    0.05190   -0.04625   -0.15954
  4 Pd   -0.02596    0.08137   -0.15651
  5 Au   -0.11566    0.08391   -0.23854
  6 Pd    0.01329    0.01324   -0.06605
  7 Pd   -0.03560    0.04452    0.08710
  8 Pd    0.04049   -0.04956   -0.14551
  9 Au    0.08955    0.12413   -0.18197
 10 Pd   -0.02993   -0.00468   -0.06985
 11 Pd    0.03850    0.11940   -0.06828
 12 Pd   -0.01849   -0.04149    0.05109
 13 Pd    0.03827   -0.00662    0.00543
 14 Pd   -0.00351   -0.01165    0.11599
 15 Pd   -0.04014    0.02861    0.01971
 16 Pd    0.00304   -0.06429   -0.05396
 17 Pd    0.09330   -0.00004    0.04102
 18 Pd    0.03669   -0.03666    0.14169
 19 Pd    0.05105   -0.03786    0.16410
 20 Au   -0.05449    0.08218    0.17272
 21 Pd    0.01076    0.02477   -0.03254
 22 Pd    0.01320    0.06088   -0.20438
 23 Pd   -0.07318   -0.01214   -0.20257
 24 Au   -0.00429    0.00688   -0.00577
 25 Pd    0.08685   -0.00692    0.09703
 26 Pd    0.01231   -0.01146   -0.03255
 27 Pd    0.00523   -0.04920   -0.05566
 28 Pd   -0.09735    0.02307   -0.13134
 29 Pd   -0.03844    0.04134   -0.20760
 30 Pd   -0.03372    0.06081    0.09007
 31 Pd   -0.08255   -0.02413    0.03090
 32 Au   -0.06599   -0.02194    0.00917
 33 Pd   -0.00566   -0.05830    0.01997
 34 Pd   -0.04035   -0.03088   -0.04298
 35 Pd   -0.05769   -0.00214   -0.00158
 36 Au    0.09547   -0.09514    0.06677
 37 Au    0.07843   -0.03037    0.03302
 38 Au    0.01090    0.04237    0.09205
 39 Pd   -0.06296   -0.00145    0.17537
 40 Pd   -0.00867    0.00083    0.04863
 41 Pd   -0.01707    0.01123    0.01048
 42 Pd    0.09724   -0.06095    0.18653
 43 Pd    0.03247   -0.02473    0.19123
 44 Pd   -0.03688    0.01582    0.01077
 45 Au   -0.09047    0.04240    0.19187
 46 Au   -0.02332   -0.01657   -0.05639
 47 Pd    0.03339    0.00274   -0.20046

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319191   -0.026381   10.055372    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.062166    2.182602   10.062736    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610330    4.054387   10.826320    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.805442    1.804562   10.726387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281558    3.689130   11.594901    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.493165    1.474493   11.539115    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930192    3.319744   12.452438    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155286    1.126469   12.453944    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723883    2.944552   13.282620    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914439    0.749457   13.282415    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388423    2.571226   14.117982    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601165    0.386087   14.122023    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046660    2.192649   14.924103    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274092    0.045412   14.918371    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806660    1.834120   15.750690    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591520    3.999212   15.748185    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495551    1.456387   16.554228    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293859    3.624251   16.557767    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.163020    1.108571   17.410287    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985386    3.287097   17.428020    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.892714    0.768712   18.260669    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710292    2.943142   18.176239    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593906    0.381347   18.930850    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359256    2.560531   18.932682    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865578    4.415891    9.991697    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691899    6.594259   10.062669    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164457    8.418954   10.797135    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371815    6.217823   10.817096    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864463    8.032415   11.585597    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065339    5.871890   11.575833    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544537    7.700037   12.439641    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759951    5.516088   12.437051    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.271738    7.310399   13.251058    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487237    5.088135   13.250937    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970937    6.958755   14.100381    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169753    4.737502   14.093638    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.665205    6.610124   14.912631    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.862230    4.372931   14.915007    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.384539    6.211443   15.748761    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177859    8.450378   15.749146    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.115096    5.857950   16.554724    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884712    8.058347   16.566591    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790147    5.484033   17.458498    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.548712    7.712217   17.450065    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.448670    5.112903   18.198092    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.243251    7.363853   18.282568    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.181950    4.740530   19.018976    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.995426    6.961791   18.948296    ( 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 08:24:03  -140.302719  -1.89
iter:   2 08:25:18  -146.855208  -1.81  -2.04
iter:   3 08:26:32  -139.835908  -2.16  -1.83
iter:   4 08:27:47  -137.902418  -2.96  -2.14
iter:   5 08:29:01  -137.745539  -3.38  -2.65
iter:   6 08:30:15  -137.714735c -3.94  -2.80
iter:   7 08:31:30  -137.704831c -4.28  -2.95
iter:   8 08:32:44  -137.699574c -4.25  -3.05
iter:   9 08:33:57  -137.696818c -4.63  -3.17
iter:  10 08:35:20  -137.696612c -5.15  -3.30
iter:  11 08:36:38  -137.699278c -5.03  -3.39
iter:  12 08:37:42  -137.695548c -5.25  -3.30
iter:  13 08:38:44  -137.695400c -5.67  -3.65
iter:  14 08:39:45  -137.695376c -5.84  -3.72
iter:  15 08:40:45  -137.695283c -5.78  -3.85
iter:  16 08:41:46  -137.695054c -6.20  -3.98
iter:  17 08:42:54  -137.695130c -6.31  -4.06c
iter:  18 08:44:19  -137.694933c -6.82  -4.09c
iter:  19 08:45:44  -137.694995c -6.80  -4.11c
iter:  20 08:47:10  -137.694919c -6.82  -4.18c
iter:  21 08:48:36  -137.694891c -6.97  -4.31c
iter:  22 08:50:02  -137.694921c -7.24  -4.40c
iter:  23 08:51:27  -137.694944c -7.35  -4.46c
iter:  24 08:52:52  -137.695082c -7.29  -4.52c
iter:  25 08:54:16  -137.694946c -7.55c -4.40c

Converged after 25 iterations.

Dipole moment: (-159.093585, -2.368345, -0.013522) |e|*Ang

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

Kinetic:       -240.805779
Potential:      +40.247768
External:        +0.000000
XC:             +67.360182
Entropy (-ST):   -2.518496
Local:           -3.237869
--------------------------
Free energy:   -138.954194
Extrapolated:  -137.694946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41705    1.53794
  0   355     -0.40791    1.50469
  0   356     -0.37351    1.36579
  0   357     -0.35582    1.28683

  1   354     -0.34900    1.25527
  1   355     -0.33272    1.17770
  1   356     -0.31236    1.07767
  1   357     -0.30661    1.04905


Fermi level: -0.29680

No gap

Forces in eV/Ang:
  0 Pd    0.07099   -0.06569    0.01496
  1 Pd    0.00542   -0.01883    0.03173
  2 Pd   -0.06816   -0.01871   -0.07300
  3 Au   -0.01123    0.03129   -0.13622
  4 Pd   -0.02056    0.02217   -0.07302
  5 Au    0.00269   -0.01291   -0.12408
  6 Pd    0.05982    0.02984    0.01628
  7 Pd   -0.04058    0.00054    0.11388
  8 Pd   -0.05168   -0.03528   -0.09879
  9 Au   -0.02166   -0.00284   -0.02116
 10 Pd   -0.02052   -0.00054   -0.09730
 11 Pd   -0.00139   -0.02594   -0.10291
 12 Pd    0.09288   -0.00927    0.03150
 13 Pd    0.02565   -0.10047    0.04832
 14 Pd   -0.06097   -0.05728    0.00748
 15 Pd    0.02479    0.03191   -0.03729
 16 Pd    0.03446   -0.02690   -0.15550
 17 Pd    0.04635    0.06766   -0.04903
 18 Pd    0.04877   -0.04906    0.08469
 19 Pd    0.02658    0.02220    0.05497
 20 Au   -0.04873   -0.01983    0.12166
 21 Pd   -0.03509   -0.00800    0.03522
 22 Pd   -0.03045    0.04528   -0.00045
 23 Pd   -0.03129    0.00852   -0.01661
 24 Au    0.02945   -0.03419   -0.01858
 25 Pd    0.04132   -0.00680   -0.00326
 26 Pd    0.04001   -0.00493    0.01045
 27 Pd    0.02937   -0.02306   -0.04010
 28 Pd   -0.04104    0.03813   -0.04509
 29 Pd   -0.03518    0.02550   -0.08412
 30 Pd   -0.05403    0.06377    0.13459
 31 Pd   -0.06564   -0.02069    0.08795
 32 Au    0.02635    0.05303    0.05838
 33 Pd   -0.01720    0.05455    0.06724
 34 Pd   -0.02852    0.03198   -0.03653
 35 Pd    0.01597    0.03159   -0.01151
 36 Au    0.00319   -0.00783    0.08225
 37 Au    0.00872   -0.01107    0.04870
 38 Au    0.04257    0.05122    0.07961
 39 Pd    0.00691   -0.02065    0.05004
 40 Pd   -0.04259   -0.01991   -0.02401
 41 Pd   -0.02339   -0.01969   -0.14375
 42 Pd    0.01486   -0.01242    0.02438
 43 Pd    0.04813   -0.06650    0.04525
 44 Pd    0.07476    0.05335    0.04112
 45 Au    0.00367   -0.03004    0.12790
 46 Au   -0.04290    0.04335   -0.02945
 47 Pd   -0.03431    0.02809   -0.04627

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338419   -0.042221   10.068077    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.060139    2.176787   10.080868    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604423    4.055022   10.817072    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.807051    1.803564   10.689608    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278193    3.697914   11.574370    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.491862    1.476071   11.501084    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932173    3.327488   12.452214    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145304    1.131743   12.471132    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.722797    2.940457   13.266228    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.916523    0.754592   13.275819    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385643    2.571969   14.106054    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603888    0.388386   14.109972    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054566    2.189453   14.930870    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277530    0.038278   14.925481    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800246    1.826223   15.756810    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594485    3.999509   15.745412    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501875    1.449692   16.531330    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304487    3.627494   16.552402    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168294    1.102315   17.430845    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992071    3.287593   17.447711    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.884271    0.773405   18.291784    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708712    2.944401   18.177636    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590905    0.391335   18.913326    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349516    2.560721   18.913250    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.868676    4.414162    9.987732    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703570    6.592898   10.074082    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168150    8.416603   10.794412    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374254    6.211676   10.809864    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855407    8.033793   11.568121    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057923    5.877753   11.549639    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533304    7.711038   12.457589    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747539    5.515603   12.446735    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.272386    7.314390   13.255318    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484958    5.087870   13.256663    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965608    6.961871   14.094820    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169233    4.737830   14.091512    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.667773    6.608888   14.925042    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.863966    4.366970   14.922329    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.390868    6.216799   15.763961    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177191    8.450867   15.762345    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114929    5.854448   16.552535    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883112    8.055395   16.548752    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.797788    5.478932   17.479135    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.553817    7.705014   17.472417    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.452473    5.118029   18.204668    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.235853    7.366052   18.318332    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.175990    4.742590   19.014412    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.994802    6.965645   18.927192    ( 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 08:56:20  -138.522241  -2.19
iter:   2 08:57:46  -142.105373  -2.28  -2.30
iter:   3 08:59:11  -138.284611  -2.63  -1.98
iter:   4 09:00:37  -137.786682  -3.40  -2.44
iter:   5 09:02:01  -137.765900  -3.87  -2.92
iter:   6 09:03:18  -137.755213c -4.32  -3.02
iter:   7 09:04:33  -137.751122c -4.50  -3.16
iter:   8 09:05:52  -137.750418c -4.81  -3.29
iter:   9 09:07:12  -137.751059c -5.14  -3.39
iter:  10 09:08:31  -137.750682c -5.20  -3.41
iter:  11 09:09:51  -137.749152c -5.41  -3.51
iter:  12 09:11:11  -137.748910c -5.72  -3.78
iter:  13 09:12:30  -137.748921c -6.12  -3.83
iter:  14 09:13:52  -137.748764c -6.07  -3.94
iter:  15 09:15:11  -137.748749c -6.16  -4.08c
iter:  16 09:16:31  -137.748711c -6.58  -4.24c
iter:  17 09:17:53  -137.748757c -7.02  -4.22c
iter:  18 09:19:12  -137.748692c -7.14  -4.28c
iter:  19 09:20:31  -137.748788c -7.14  -4.36c
iter:  20 09:21:51  -137.748714c -7.15  -4.42c
iter:  21 09:23:09  -137.748753c -7.56c -4.54c

Converged after 21 iterations.

Dipole moment: (-157.470292, -1.062234, -0.014999) |e|*Ang

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

Kinetic:       -244.462592
Potential:      +43.228946
External:        +0.000000
XC:             +67.957042
Entropy (-ST):   -2.506310
Local:           -3.218994
--------------------------
Free energy:   -139.001908
Extrapolated:  -137.748753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42514    1.53286
  0   355     -0.41635    1.50065
  0   356     -0.38491    1.37394
  0   357     -0.36568    1.28842

  1   354     -0.35669    1.24667
  1   355     -0.34176    1.17541
  1   356     -0.32261    1.08130
  1   357     -0.31365    1.03666


Fermi level: -0.30631

No gap

Forces in eV/Ang:
  0 Pd    0.02102   -0.03300    0.01798
  1 Pd    0.00488   -0.01703   -0.00319
  2 Pd   -0.04505   -0.00744   -0.02787
  3 Au   -0.01228    0.01079   -0.04756
  4 Pd   -0.02244   -0.01073    0.00241
  5 Au    0.01448   -0.01863   -0.05645
  6 Pd    0.02640    0.00181    0.01573
  7 Pd   -0.00198   -0.00334    0.04809
  8 Pd   -0.04862   -0.02425   -0.05346
  9 Au   -0.03669   -0.00493   -0.02974
 10 Pd    0.00604   -0.00091   -0.07525
 11 Pd   -0.03172   -0.02031   -0.10084
 12 Pd    0.02930   -0.00225    0.03509
 13 Pd    0.03040   -0.05126    0.07095
 14 Pd   -0.00174   -0.02407    0.00107
 15 Pd    0.02197   -0.00463   -0.01106
 16 Pd    0.01859    0.01059   -0.06373
 17 Pd    0.00273    0.00494   -0.04653
 18 Pd    0.00946   -0.00855    0.02462
 19 Pd   -0.00031    0.02152    0.01334
 20 Au   -0.01431   -0.03629    0.04226
 21 Pd   -0.01186   -0.02042   -0.00805
 22 Pd   -0.03637    0.01416   -0.01145
 23 Pd   -0.00499    0.01235   -0.00239
 24 Au    0.01813   -0.00860   -0.00214
 25 Pd    0.00341   -0.00088    0.01679
 26 Pd    0.03484    0.01635    0.04627
 27 Pd    0.00791    0.00577    0.04834
 28 Pd   -0.00173    0.03832   -0.01167
 29 Pd   -0.00774   -0.00782   -0.00735
 30 Pd   -0.00628   -0.01120    0.04542
 31 Pd   -0.01404    0.01226    0.03882
 32 Au   -0.00133    0.02104    0.01018
 33 Pd   -0.01905    0.08761    0.01071
 34 Pd   -0.00008    0.00303   -0.04110
 35 Pd    0.01495    0.02786   -0.04476
 36 Au   -0.01539   -0.02784    0.06829
 37 Au    0.02178    0.01450    0.05589
 38 Au    0.02521    0.02916    0.03770
 39 Pd    0.01419   -0.02591    0.04989
 40 Pd   -0.01584   -0.01283   -0.02426
 41 Pd   -0.00408    0.01173   -0.04402
 42 Pd   -0.01017    0.01169   -0.04830
 43 Pd   -0.00285   -0.01905   -0.00570
 44 Pd    0.05512    0.00632    0.02688
 45 Au    0.03613   -0.02251    0.07157
 46 Au   -0.02484    0.03323   -0.00791
 47 Pd   -0.03015    0.03525    0.00955

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350588   -0.054229   10.078467    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.059220    2.171357   10.090798    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597397    4.055304   10.810710    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.806918    1.802791   10.665403    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273651    3.700954   11.565010    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492911    1.475086   11.473940    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934262    3.331247   12.453489    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140604    1.134727   12.483669    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717546    2.935928   13.252497    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.913604    0.757532   13.267869    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385810    2.572342   14.091961    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600977    0.388372   14.092211    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059149    2.187461   14.939010    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283072    0.031238   14.938329    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799074    1.820469   15.760739    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598374    3.997307   15.743957    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506990    1.448282   16.514965    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309489    3.626703   16.544516    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170599    1.099520   17.443682    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995039    3.289938   17.459905    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.879122    0.772153   18.312271    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707790    2.942589   18.175372    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585071    0.397671   18.899831    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343963    2.562247   18.900757    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871864    4.413583    9.985804    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.709626    6.592230   10.084437    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173719    8.417799   10.799053    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375473    6.209703   10.814572    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851294    8.038488   11.557142    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053735    5.879084   11.535609    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527860    7.713176   12.469099    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740706    5.518240   12.454267    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.271091    7.317305   13.256507    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481491    5.097988   13.258431    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963590    6.962600   14.086840    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170224    4.740567   14.083928    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.667071    6.604139   14.939205    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.868052    4.365823   14.933041    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.396562    6.222030   15.775479    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178453    8.448365   15.776121    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114709    5.851278   16.548774    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882688    8.056323   16.538158    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800582    5.477954   17.484263    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.554166    7.700961   17.484025    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459249    5.119482   18.210859    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.236172    7.365759   18.346018    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.170595    4.746624   19.011734    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.991713    6.972018   18.917031    ( 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 09:25:04  -138.040030  -2.49
iter:   2 09:26:23  -138.564151  -2.83  -2.53
iter:   3 09:27:44  -138.244993  -3.10  -2.34
iter:   4 09:29:03  -137.779014  -3.78  -2.41
iter:   5 09:30:22  -137.775356  -4.36  -3.18
iter:   6 09:31:41  -137.771552c -4.69  -3.21
iter:   7 09:33:01  -137.770217c -4.83  -3.34
iter:   8 09:34:21  -137.769997c -5.24  -3.48
iter:   9 09:35:40  -137.770606c -5.34  -3.56
iter:  10 09:36:50  -137.770799c -5.50  -3.64
iter:  11 09:38:10  -137.769541c -5.60  -3.51
iter:  12 09:39:28  -137.769426c -6.17  -3.94
iter:  13 09:40:46  -137.769397c -6.30  -3.98
iter:  14 09:42:05  -137.769264c -6.25  -4.10c
iter:  15 09:43:22  -137.769202c -6.59  -4.30c
iter:  16 09:44:41  -137.769317c -6.87  -4.38c
iter:  17 09:45:58  -137.769148c -7.19  -4.34c
iter:  18 09:47:17  -137.769178c -7.29  -4.38c
iter:  19 09:48:36  -137.769201c -7.52c -4.53c

Converged after 19 iterations.

Dipole moment: (-156.430518, 0.010784, -0.015516) |e|*Ang

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

Kinetic:       -245.829318
Potential:      +44.327447
External:        +0.000000
XC:             +68.190458
Entropy (-ST):   -2.499407
Local:           -3.208085
--------------------------
Free energy:   -139.018904
Extrapolated:  -137.769201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43136    1.53073
  0   355     -0.42202    1.49636
  0   356     -0.39382    1.38291
  0   357     -0.37317    1.29153

  1   354     -0.36284    1.24358
  1   355     -0.34775    1.17142
  1   356     -0.33038    1.08606
  1   357     -0.31856    1.02715


Fermi level: -0.31313

No gap

Forces in eV/Ang:
  0 Pd   -0.00151   -0.00638   -0.00706
  1 Pd   -0.00698   -0.00853   -0.02497
  2 Pd   -0.00673   -0.00314   -0.00156
  3 Au   -0.00050    0.00307   -0.01346
  4 Pd   -0.01383   -0.02539    0.01827
  5 Au    0.01573   -0.01633   -0.01957
  6 Pd    0.00342   -0.00095    0.01604
  7 Pd    0.00162   -0.01321    0.00474
  8 Pd   -0.01063    0.01199   -0.01538
  9 Au   -0.03876   -0.01044    0.02072
 10 Pd   -0.00917    0.00464   -0.04211
 11 Pd   -0.00418   -0.02342   -0.04065
 12 Pd    0.01360    0.00467    0.01451
 13 Pd   -0.00361   -0.01392    0.02923
 14 Pd    0.00521   -0.01037   -0.01956
 15 Pd    0.03150   -0.01035   -0.02035
 16 Pd    0.00332    0.00353   -0.03002
 17 Pd   -0.00934   -0.00084   -0.03478
 18 Pd   -0.00367   -0.00222    0.01015
 19 Pd   -0.01221    0.00074   -0.00008
 20 Au   -0.01444    0.00445   -0.00766
 21 Pd   -0.00684   -0.00046   -0.01725
 22 Pd   -0.00868   -0.00340    0.00857
 23 Pd    0.00996    0.00073    0.01841
 24 Au   -0.00185    0.00605    0.00444
 25 Pd   -0.01403    0.01120   -0.00259
 26 Pd    0.01595    0.00681    0.01757
 27 Pd    0.00041    0.00022    0.03130
 28 Pd    0.02522    0.01089   -0.01080
 29 Pd    0.01591   -0.01577    0.01745
 30 Pd    0.00252   -0.00629    0.02200
 31 Pd    0.00142    0.01179    0.01327
 32 Au    0.00989    0.01770    0.02975
 33 Pd   -0.02522    0.02590    0.01296
 34 Pd    0.00074    0.00456   -0.01741
 35 Pd    0.01075    0.01299   -0.02638
 36 Au   -0.00342    0.00993    0.01691
 37 Au    0.00151   -0.00873    0.00609
 38 Au    0.00879   -0.00792    0.01126
 39 Pd    0.02554   -0.01252    0.01452
 40 Pd   -0.00179    0.00297   -0.01312
 41 Pd   -0.00094    0.01529   -0.01591
 42 Pd   -0.00849    0.01535   -0.03017
 43 Pd    0.00103    0.00481   -0.00535
 44 Pd    0.00116   -0.00417    0.00326
 45 Au   -0.00189    0.00168    0.02082
 46 Au    0.00202    0.00685    0.00254
 47 Pd    0.00160    0.00664    0.03231

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    25.338    25.338   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    122.794   122.794   1.3% ||
Hamiltonian:                                20.160     0.097   0.0% |
 Atomic:                                     6.041     4.904   0.1% |
  XC Correction:                             1.137     1.137   0.0% |
 Calculate atomic Hamiltonians:              9.726     9.726   0.1% |
 Communicate:                                0.020     0.020   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 4.223     4.223   0.0% |
LCAO initialization:                       130.648     0.400   0.0% |
 LCAO eigensolver:                           7.035     0.002   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.052     0.052   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.471     0.471   0.0% |
  Potential matrix:                          6.371     6.371   0.1% |
  Sum over cells:                            0.078     0.078   0.0% |
 LCAO to grid:                             121.667   121.667   1.2% |
 Set positions (LCAO WFS):                   1.545     0.345   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.860     0.860   0.0% |
  ST tci:                                    0.271     0.271   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                1.082     1.082   0.0% |
Redistribute:                                0.045     0.045   0.0% |
SCF-cycle:                                9457.931   626.866   6.4% |--|
 Davidson:                                7641.816  1425.299  14.5% |-----|
  Apply H:                                 791.864   776.751   7.9% |--|
   HMM T:                                   15.112    15.112   0.2% |
  Subspace diag:                          1295.749     0.040   0.0% |
   calc_h_matrix:                          965.841   199.354   2.0% ||
    Apply H:                               766.487   750.857   7.7% |--|
     HMM T:                                 15.631    15.631   0.2% |
   diagonalize:                             27.533    27.533   0.3% |
   rotate_psi:                             302.335   302.335   3.1% ||
  calc. matrices:                         2777.466  1203.290  12.3% |----|
   Apply H:                               1574.176  1543.330  15.7% |-----|
    HMM T:                                  30.846    30.846   0.3% |
  diagonalize:                             817.514   817.514   8.3% |--|
  rotate_psi:                              533.924   533.924   5.4% |-|
 Density:                                  741.290     0.009   0.0% |
  Atomic density matrices:                   1.892     1.892   0.0% |
  Mix:                                     301.346   301.346   3.1% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          437.941   437.933   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              422.953     2.718   0.0% |
  Atomic:                                   78.151    50.867   0.5% |
   XC Correction:                           27.284    27.284   0.3% |
  Calculate atomic Hamiltonians:           239.352   239.352   2.4% ||
  Communicate:                               0.232     0.232   0.0% |
  Poisson:                                   1.156     1.156   0.0% |
  XC 3D grid:                              101.344   101.344   1.0% |
 Orthonormalize:                            25.006     0.003   0.0% |
  calc_s_matrix:                             3.833     3.833   0.0% |
  inverse-cholesky:                          0.542     0.542   0.0% |
  projections:                              14.304    14.304   0.1% |
  rotate_psi_s:                              6.324     6.324   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      43.526    43.526   0.4% |
-------------------------------------------------------------------
Total:                                              9801.526 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 09:48:59 2023
