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

User:   lacmarco@node029.cluster
Date:   Fri Mar 24 21:27:24 2023
Arch:   x86_64
Pid:    64403
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: -8249978.888572

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): 33971, 34027
  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*35*140 grid
  Fine grid: 84*70*280 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*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.27 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:29:22  -140.513341
iter:   2 21:30:01  -130.969302  -1.32  -1.21
iter:   3 21:30:35  -130.425768  -1.50  -1.27
iter:   4 21:31:13  -155.399614  -0.87  -1.29
iter:   5 21:31:52  -126.627168  -0.69  -1.25
iter:   6 21:32:26  -114.633036  -1.72  -1.70
iter:   7 21:33:05  -111.131003  -1.71  -1.80
iter:   8 21:33:39  -110.987839  -2.40  -1.81
iter:   9 21:34:30  -109.696070  -2.16  -1.88
iter:  10 21:35:12  -108.844770  -2.42  -2.00
iter:  11 21:35:47  -108.720001  -2.75  -2.10
iter:  12 21:36:26  -108.632424c -3.17  -2.18
iter:  13 21:37:00  -108.586384c -3.16  -2.25
iter:  14 21:37:40  -108.585108c -3.11  -2.36
iter:  15 21:38:15  -108.437853c -3.27  -2.39
iter:  16 21:38:50  -108.422193c -3.76  -2.65
iter:  17 21:39:20  -108.426539c -3.97  -2.77
iter:  18 21:39:51  -108.423767c -4.07  -2.80
iter:  19 21:40:32  -108.405588c -4.35  -2.81
iter:  20 21:41:06  -108.408486c -4.65  -2.99
iter:  21 21:41:45  -108.404435c -4.66  -3.01
iter:  22 21:42:20  -108.404177c -4.99  -3.12
iter:  23 21:42:59  -108.403839c -5.32  -3.23
iter:  24 21:43:34  -108.404237c -5.02  -3.40
iter:  25 21:44:14  -108.404104c -5.60  -3.67
iter:  26 21:44:48  -108.403929c -6.11  -3.71
iter:  27 21:45:28  -108.403718c -6.65  -3.94
iter:  28 21:46:03  -108.403678c -6.10  -4.08c
iter:  29 21:46:42  -108.403607c -6.65  -4.22c
iter:  30 21:47:16  -108.403599c -7.28  -4.36c
iter:  31 21:47:55  -108.403548c -7.19  -4.43c
iter:  32 21:48:30  -108.403565c -7.41c -4.55c

Converged after 32 iterations.

Dipole moment: (2.487479, 0.053887, -0.008023) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -174.762639
Potential:      +16.150896
External:        +0.000000
XC:             +53.960399
Entropy (-ST):   -2.086758
Local:           -2.708843
--------------------------
Free energy:   -109.446944
Extrapolated:  -108.403565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50555    1.42808
  0   283     -0.46626    1.25528
  0   284     -0.45246    1.18974
  0   285     -0.44008    1.12943

  1   282     -0.47932    1.31526
  1   283     -0.45893    1.22074
  1   284     -0.42831    1.07120
  1   285     -0.41721    1.01580


Fermi level: -0.41405

No gap

Forces in eV/Ang:
  0 Pd    0.21063    0.17060    0.55980
  1 Pd    0.00817   -0.12187    0.41117
  2 Pd    0.35192    0.01367   -0.10886
  3 Pd   -0.01871   -0.15745   -0.00063
  4 Pd   -0.04308   -0.00097   -0.16895
  5 Pd    0.05146   -0.07387   -0.31799
  6 Pd   -0.47444   -0.28690   -0.10270
  7 Pd   -0.08421    0.25843   -0.28612
  8 Au    0.19604   -0.47546   -0.27984
  9 Pd    0.03890   -0.01902    0.04452
 10 Pd    0.22895    0.06030   -0.03640
 11 Pd   -0.10207   -0.16842    0.03178
 12 Pd   -0.01786    0.00968   -0.06689
 13 Au   -0.23995    0.33910    0.10008
 14 Pd   -0.16217   -0.34815    0.16097
 15 Au    0.19697   -0.04054    0.05567
 16 Pd    0.10808   -0.05862    0.03331
 17 Pd    0.35967   -0.15021    0.01204
 18 Pd    0.12736    0.09759    0.32838
 19 Pd   -0.01150   -0.07093    0.34505
 20 Pd   -0.21801    0.13503   -0.15814
 21 Pd   -0.17717   -0.09223    0.04115
 22 Au    0.20620    0.22450    0.26689
 23 Pd    0.01792   -0.01672   -0.35247
 24 Au   -0.18181   -0.16809   -0.48330
 25 Pd    0.10694    0.18024   -0.04469
 26 Pd   -0.05170    0.02401    0.03064
 27 Pd   -0.48501   -0.00014   -0.35687
 28 Au    0.26046    0.31736   -0.20956
 29 Pd    0.38627    0.16299   -0.11724
 30 Pd   -0.26638   -0.11514   -0.07871
 31 Pd    0.21455    0.40439    0.14437
 32 Au   -0.40033   -0.13149    0.35509
 33 Pd    0.09878    0.13867   -0.38882
 34 Pd    0.10839   -0.02556    0.35352
 35 Pd   -0.12907    0.12746    0.18990
 36 Au   -0.12502    0.03012    0.58570
 37 Pd   -0.08812   -0.17629   -0.51023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300710    0.017060   10.124994    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075296    2.186024   10.110131    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.622592    4.031422   10.877353    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790696    1.816098   10.888176    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275339    3.663589   11.690569    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489961    1.458087   11.675665    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924452    3.268627   12.516419    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168642    1.124949   12.498077    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709587    2.883402   13.317930    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899041    0.730835   13.350366    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405126    2.570610   14.161499    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577193    0.349527   14.168317    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072694    2.199179   14.977675    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.255652    0.033910   14.994372    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776350    1.797028   15.819686    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.607096    4.026000   15.809156    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495624    1.459612   16.626146    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315614    3.648665   16.624019    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189799    1.108865   17.474878    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970745    3.290224   17.476545    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873350    0.746240   18.245450    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672266    2.921726   18.265380    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.608019    0.388818   19.107178    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384023    2.562909   19.045242    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.851131    4.379614   10.020684    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674838    6.612658   10.064545    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377061    6.230667   10.891303    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025979    5.861883   11.671777    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.792773    5.527265   12.505734    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.523442    5.145459   13.334190    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.150425    4.751278   14.157269    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685599    6.635074   14.998801    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.829279    4.383274   15.019873    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392109    6.242133   15.764707    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.085319    5.859341   16.658167    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.753821    5.508275   17.461030    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.472313    5.132172   18.319835    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.168251    4.745162   19.029467    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:49:33  -113.894262  -1.29
iter:   2 21:50:15  -131.163214  -1.42  -1.85
iter:   3 21:50:52  -111.068694  -1.85  -1.56
iter:   4 21:51:35  -109.249476  -2.43  -2.05
iter:   5 21:52:11  -109.113393  -2.76  -2.34
iter:   6 21:52:53  -109.082439c -2.79  -2.33
iter:   7 21:53:30  -108.750943  -3.31  -2.38
iter:   8 21:54:12  -108.737388  -3.55  -2.73
iter:   9 21:54:48  -108.732980c -4.17  -2.84
iter:  10 21:55:31  -108.727907c -4.45  -2.92
iter:  11 21:56:07  -108.727813c -4.49  -3.00
iter:  12 21:56:49  -108.725688c -4.44  -3.08
iter:  13 21:57:26  -108.724222c -4.98  -3.19
iter:  14 21:58:04  -108.723314c -5.17  -3.35
iter:  15 21:58:35  -108.722244c -4.84  -3.44
iter:  16 21:59:09  -108.722294c -5.33  -3.66
iter:  17 21:59:39  -108.722038c -5.91  -3.66
iter:  18 22:00:11  -108.721993c -6.02  -3.70
iter:  19 22:00:54  -108.721757c -5.97  -3.78
iter:  20 22:01:24  -108.721809c -6.41  -3.90
iter:  21 22:02:23  -108.721677c -6.47  -3.93
iter:  22 22:03:09  -108.721683c -6.54  -3.99
iter:  23 22:03:47  -108.721766c -6.77  -4.07c
iter:  24 22:04:22  -108.721782c -6.62  -4.12c
iter:  25 22:04:54  -108.721818c -6.75  -4.13c
iter:  26 22:05:25  -108.721777c -7.04  -4.30c
iter:  27 22:05:56  -108.721790c -7.08  -4.30c
iter:  28 22:06:27  -108.721741c -7.02  -4.40c
iter:  29 22:06:59  -108.721730c -7.45c -4.51c

Converged after 29 iterations.

Dipole moment: (0.177703, -1.637948, 0.187168) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -184.381758
Potential:      +24.375258
External:        +0.000000
XC:             +55.085354
Entropy (-ST):   -2.081210
Local:           -2.759979
--------------------------
Free energy:   -109.762335
Extrapolated:  -108.721730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52650    1.43860
  0   283     -0.48469    1.25565
  0   284     -0.47341    1.20222
  0   285     -0.45953    1.13483

  1   282     -0.50559    1.35044
  1   283     -0.48267    1.24617
  1   284     -0.44099    1.04290
  1   285     -0.42894    0.98269


Fermi level: -0.43240

No gap

Forces in eV/Ang:
  0 Pd    0.14802    0.07273    0.25511
  1 Pd    0.02041   -0.04121    0.07206
  2 Pd    0.07225    0.02120   -0.09199
  3 Pd    0.02001   -0.01154   -0.07124
  4 Pd   -0.09946    0.00501   -0.20470
  5 Pd   -0.00043   -0.02852   -0.22129
  6 Pd    0.05343    0.15956    0.01826
  7 Pd   -0.14203   -0.03998    0.10235
  8 Au   -0.03069    0.13141    0.01943
  9 Pd   -0.01532    0.05541    0.01584
 10 Pd   -0.00229    0.04775   -0.07177
 11 Pd    0.07366    0.02192   -0.05196
 12 Pd   -0.00094   -0.06313   -0.01436
 13 Au    0.04724   -0.13346   -0.04362
 14 Pd    0.05041    0.09533   -0.01171
 15 Au   -0.02877    0.03862   -0.01472
 16 Pd   -0.00713    0.00768    0.03614
 17 Pd    0.06651    0.02028   -0.06686
 18 Pd    0.05219   -0.00194    0.21601
 19 Pd    0.06526   -0.05892    0.27747
 20 Pd    0.01390   -0.05371    0.08783
 21 Pd   -0.08860   -0.00431   -0.01053
 22 Au   -0.01470    0.03007    0.09971
 23 Pd    0.01203    0.00949   -0.19267
 24 Au   -0.01743   -0.08713   -0.10995
 25 Pd    0.09323   -0.01689   -0.06097
 26 Pd   -0.07493    0.04380   -0.08830
 27 Pd   -0.07635   -0.07797   -0.09866
 28 Au   -0.13999   -0.12725    0.07541
 29 Pd   -0.04547   -0.07910   -0.05360
 30 Pd    0.04232    0.02222   -0.02649
 31 Pd   -0.14140   -0.09956    0.01972
 32 Au    0.09742    0.03189   -0.13021
 33 Pd    0.10284   -0.04825    0.16558
 34 Pd    0.03501    0.09694    0.15766
 35 Pd    0.02309    0.02806    0.10903
 36 Au   -0.08641    0.14523    0.16969
 37 Pd   -0.07448   -0.10968   -0.23884

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320985    0.028312   10.163721    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077691    2.179164   10.125938    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.637279    4.034008   10.865176    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792529    1.811805   10.880356    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263610    3.664119   11.664883    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490903    1.453541   11.645295    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.921183    3.280596   12.516445    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151455    1.125537   12.503792    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709994    2.888660   13.314677    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898111    0.736543   13.352958    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409278    2.577003   14.152933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583303    0.348689   14.163234    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072247    2.192446   14.974815    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256215    0.025805   14.991516    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778756    1.800781   15.821498    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.607731    4.029453   15.808613    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496921    1.459326   16.630748    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.329821    3.647998   16.616922    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197969    1.110529   17.504869    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977676    3.282402   17.513593    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870681    0.742949   18.252036    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659148    2.919480   18.265017    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.610373    0.396432   19.123240    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385686    2.563627   19.017345    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.845724    4.366832    9.999338    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687112    6.614273   10.057003    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367854    6.235929   10.882215    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008282    5.853335   11.654100    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.782439    5.519421   12.509968    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.525888    5.139924   13.326060    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.149940    4.751499   14.152851    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.674228    6.631940   15.003739    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.832256    4.384241   15.012431    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.405281    6.239512   15.775377    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091241    5.869474   16.682246    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.753869    5.513803   17.476632    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.460437    5.148669   18.349698    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.158394    4.729750   18.993476    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:07:50  -110.047071  -1.98
iter:   2 22:08:26  -112.470079  -2.04  -2.14
iter:   3 22:09:02  -110.368811  -2.39  -1.98
iter:   4 22:09:40  -108.865507  -3.16  -2.14
iter:   5 22:10:17  -108.833779  -3.52  -2.83
iter:   6 22:10:51  -108.814082c -4.11  -2.85
iter:   7 22:11:31  -108.810776c -4.41  -3.08
iter:   8 22:12:06  -108.809134c -4.45  -3.18
iter:   9 22:12:43  -108.808377c -4.91  -3.32
iter:  10 22:13:21  -108.810739c -4.97  -3.43
iter:  11 22:13:51  -108.808734c -5.34  -3.35
iter:  12 22:14:29  -108.807733c -5.51  -3.56
iter:  13 22:15:10  -108.807765c -5.74  -3.71
iter:  14 22:15:48  -108.807490c -5.85  -3.84
iter:  15 22:16:25  -108.807479c -5.99  -3.97
iter:  16 22:16:56  -108.807417c -6.33  -4.06c
iter:  17 22:17:30  -108.807322c -6.38  -4.18c
iter:  18 22:18:01  -108.807385c -6.80  -4.18c
iter:  19 22:18:31  -108.807307c -7.08  -4.22c
iter:  20 22:19:04  -108.807278c -7.00  -4.47c
iter:  21 22:19:41  -108.807319c -7.31  -4.56c
iter:  22 22:20:17  -108.807334c -7.51c -4.73c

Converged after 22 iterations.

Dipole moment: (0.258135, -1.690599, 0.192581) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -187.708911
Potential:      +27.030011
External:        +0.000000
XC:             +55.621599
Entropy (-ST):   -2.067229
Local:           -2.716418
--------------------------
Free energy:   -109.840949
Extrapolated:  -108.807334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53479    1.42569
  0   283     -0.49805    1.26446
  0   284     -0.48218    1.18924
  0   285     -0.47030    1.13141

  1   282     -0.51873    1.35774
  1   283     -0.49523    1.25132
  1   284     -0.45055    1.03339
  1   285     -0.43715    0.96641


Fermi level: -0.44387

No gap

Forces in eV/Ang:
  0 Pd    0.11782   -0.01448    0.05560
  1 Pd    0.03421   -0.00845    0.02811
  2 Pd   -0.06478    0.01351   -0.08114
  3 Pd    0.03105    0.05161   -0.03265
  4 Pd   -0.03131   -0.01428   -0.13407
  5 Pd   -0.08281    0.03117   -0.10042
  6 Pd    0.02242    0.07804   -0.01774
  7 Pd   -0.00906   -0.02370    0.17366
  8 Au    0.01817    0.04481   -0.04490
  9 Pd   -0.04504    0.00886    0.00741
 10 Pd   -0.04120   -0.00222   -0.04282
 11 Pd    0.03092    0.05025   -0.04719
 12 Pd    0.02481   -0.02580    0.04648
 13 Au   -0.01148   -0.05210    0.04181
 14 Pd    0.01924    0.02628   -0.01142
 15 Au    0.03014    0.05649    0.06289
 16 Pd    0.01067    0.00138   -0.04365
 17 Pd   -0.00851    0.00969   -0.13472
 18 Pd    0.01866   -0.02462    0.07973
 19 Pd    0.07362   -0.01102    0.06638
 20 Pd    0.06509   -0.06601    0.07326
 21 Pd    0.00232    0.02428   -0.00123
 22 Au   -0.04603    0.01889    0.06439
 23 Pd   -0.03736    0.03953   -0.09712
 24 Au    0.04722   -0.03293   -0.01448
 25 Pd    0.02914   -0.06878    0.03659
 26 Pd   -0.04874    0.04685   -0.06655
 27 Pd   -0.03760   -0.08260   -0.03313
 28 Au   -0.05512   -0.04966   -0.10044
 29 Pd   -0.05413    0.00835   -0.00903
 30 Pd    0.04850    0.02597   -0.02186
 31 Pd   -0.02517   -0.06416    0.03179
 32 Au   -0.00339   -0.01175    0.08391
 33 Pd    0.02124   -0.03156    0.11529
 34 Pd    0.10143    0.07050    0.01178
 35 Pd    0.01063   -0.02681    0.05883
 36 Au   -0.07718    0.06034    0.04777
 37 Pd   -0.07643   -0.05577   -0.05236

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                         Pd                    
                   Au              Pd          
             Pd     Pd       Pd                
              Au      Pd     Pd                
        Pd      Au     Pd             Pd       
                 Pd             Au             
           Pd             Pd                   
                   Pd     Pd                   
              Au    Au      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                 Pd             Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.349775    0.032569   10.194298    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084038    2.173727   10.141149    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.637124    4.037310   10.846472    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797875    1.816307   10.872057    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253440    3.662135   11.631764    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479100    1.455662   11.613839    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.918331    3.294623   12.512661    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141993    1.124827   12.529909    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.714995    2.892807   13.303503    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891200    0.740096   13.355645    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407061    2.579964   14.142386    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589553    0.354314   14.154180    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075689    2.185763   14.980068    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.252191    0.017927   14.997788    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781036    1.802773   15.822175    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.614677    4.039163   15.818633    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500227    1.458810   16.626310    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.338198    3.647647   16.593364    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205581    1.108454   17.533094    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991777    3.276696   17.542893    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877305    0.732827   18.264411    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.652172    2.921315   18.265104    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.606426    0.404856   19.142637    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380824    2.569831   18.987073    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.848830    4.354672    9.983154    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697843    6.606249   10.059007    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.355969    6.245584   10.868498    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.990052    5.837057   11.637897    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.772347    5.511802   12.494119    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.522605    5.140585   13.320051    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.154425    4.754387   14.146824    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667828    6.624967   15.012194    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.828820    4.381472   15.025908    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.415086    6.235005   15.793526    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.110442    5.884288   16.697811    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.754181    5.513319   17.494182    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.442301    5.165164   18.375631    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141601    4.712892   18.965057    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:21:22  -110.108733  -1.92
iter:   2 22:22:08  -110.273309  -2.16  -2.14
iter:   3 22:23:00  -110.823709  -2.52  -2.20
iter:   4 22:23:52  -108.891282  -3.11  -2.07
iter:   5 22:24:43  -108.872483  -3.83  -2.87
iter:   6 22:25:36  -108.864559c -4.11  -2.95
iter:   7 22:26:25  -108.859920c -4.18  -3.05
iter:   8 22:27:20  -108.860066c -4.57  -3.22
iter:   9 22:28:00  -108.857858c -4.97  -3.30
iter:  10 22:28:49  -108.860592c -4.97  -3.40
iter:  11 22:29:29  -108.857573c -5.11  -3.38
iter:  12 22:30:12  -108.857382c -5.54  -3.58
iter:  13 22:30:55  -108.857102c -5.67  -3.74
iter:  14 22:31:47  -108.856896c -5.74  -3.90
iter:  15 22:32:30  -108.856865c -6.06  -4.06c
iter:  16 22:33:16  -108.856763c -6.40  -4.15c
iter:  17 22:34:00  -108.856896c -6.68  -4.26c
iter:  18 22:34:54  -108.856781c -6.78  -4.18c
iter:  19 22:35:49  -108.856774c -6.86  -4.38c
iter:  20 22:36:33  -108.856787c -7.20  -4.54c
iter:  21 22:37:44  -108.856819c -7.28  -4.67c
iter:  22 22:38:37  -108.856849c -7.50c -4.88c

Converged after 22 iterations.

Dipole moment: (0.298044, -1.548473, 0.174399) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -190.663539
Potential:      +29.432646
External:        +0.000000
XC:             +56.112040
Entropy (-ST):   -2.049769
Local:           -2.713112
--------------------------
Free energy:   -109.881733
Extrapolated:  -108.856849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54690    1.41715
  0   283     -0.51504    1.27747
  0   284     -0.49156    1.16597
  0   285     -0.48566    1.13715

  1   282     -0.53395    1.36226
  1   283     -0.51050    1.25637
  1   284     -0.46292    1.02431
  1   285     -0.45026    0.96107


Fermi level: -0.45805

No gap

Forces in eV/Ang:
  0 Pd    0.05244   -0.04641   -0.04717
  1 Pd    0.03449   -0.01519    0.00235
  2 Pd   -0.07406    0.00043   -0.06683
  3 Pd   -0.01280    0.03508   -0.02121
  4 Pd   -0.02103   -0.03555   -0.03186
  5 Pd   -0.00855    0.01241   -0.02625
  6 Pd    0.01902   -0.01088    0.02724
  7 Pd    0.02498    0.01460    0.09798
  8 Au   -0.02658    0.04558    0.02401
  9 Pd   -0.01756    0.00753    0.00944
 10 Pd   -0.03771    0.00170   -0.03050
 11 Pd   -0.03485    0.01617   -0.02581
 12 Pd    0.01609   -0.00904    0.05908
 13 Au    0.03023   -0.02132    0.02759
 14 Pd    0.03066   -0.02844   -0.01856
 15 Au    0.00207   -0.00101    0.01235
 16 Pd   -0.02564   -0.00374   -0.05092
 17 Pd    0.00423    0.00606   -0.08508
 18 Pd    0.02910    0.00662   -0.01436
 19 Pd   -0.00574   -0.00706   -0.03119
 20 Pd    0.04990   -0.00806    0.03843
 21 Pd    0.06451    0.00989    0.01978
 22 Au   -0.01094   -0.00433    0.00649
 23 Pd   -0.06473    0.04502   -0.01127
 24 Au    0.04008   -0.00282   -0.01198
 25 Pd    0.00063   -0.01530    0.02792
 26 Pd   -0.00398    0.01762   -0.02233
 27 Pd   -0.00479   -0.00321    0.00164
 28 Au   -0.03351   -0.00605   -0.00098
 29 Pd   -0.01561    0.04915    0.00608
 30 Pd   -0.00929    0.01103   -0.03433
 31 Pd    0.01389   -0.03624   -0.00212
 32 Au    0.03580   -0.03193    0.04710
 33 Pd    0.01614    0.01621    0.02013
 34 Pd    0.01773    0.03433   -0.00174
 35 Pd    0.00240   -0.03224    0.04706
 36 Au   -0.01481   -0.01494    0.01832
 37 Pd   -0.05925    0.00328    0.03195

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                         Pd                    
                   Au              Pd          
             Pd     Pd       Pd                
              Au      Pd     Pd                
        Pd      Au     Pd             Pd       
                 Pd             Au             
           Pd             Pd                   
                   Pd     Pd                   
              Au    Au      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                 Pd             Au             
           Pd                                  
                          Pd                   
                     Pd                        
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.364274    0.028959   10.199039    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089866    2.169847   10.146553    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.629837    4.038277   10.833022    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797384    1.820875   10.866935    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247487    3.657305   11.618528    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476094    1.456985   11.600867    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.919277    3.296802   12.515346    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141337    1.126956   12.547387    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.712776    2.899410   13.303854    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887668    0.742351   13.357693    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402633    2.581550   14.135545    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586816    0.357067   14.148707    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078278    2.182626   14.988119    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.255113    0.013251   15.002204    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785447    1.799514   15.820340    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.616492    4.041119   15.821989    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497827    1.458134   16.619613    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.342376    3.648094   16.577482    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211788    1.109253   17.540272    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994362    3.273754   17.548982    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884262    0.729776   18.272110    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.657382    2.922520   18.267654    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.604866    0.406988   19.149165    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371916    2.576747   18.976479    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.853625    4.350412    9.975591    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701433    6.603290   10.061967    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.352184    6.250207   10.862160    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.983484    5.832735   11.632670    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.765357    5.509128   12.491437    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.520800    5.146516   13.318640    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.153645    4.756193   14.140741    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667366    6.619224   15.014194    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.832649    4.376856   15.033856    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.420591    6.236134   15.800117    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116955    5.892486   16.703680    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.754389    5.509937   17.505414    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.435614    5.168200   18.386882    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.129762    4.708252   18.959145    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:39:44  -109.014764  -2.63
iter:   2 22:40:24  -109.057507  -3.07  -2.62
iter:   3 22:41:02  -109.191965c -3.37  -2.60
iter:   4 22:41:42  -108.878209  -3.84  -2.43
iter:   5 22:42:22  -108.873143  -4.63  -3.18
iter:   6 22:43:04  -108.871346c -4.76  -3.32
iter:   7 22:43:46  -108.870213c -4.98  -3.45
iter:   8 22:44:32  -108.870047c -5.38  -3.58
iter:   9 22:45:19  -108.869661c -5.44  -3.68
iter:  10 22:46:10  -108.870146c -5.69  -3.88
iter:  11 22:47:01  -108.869795c -5.93  -3.68
iter:  12 22:47:41  -108.869594c -6.38  -3.99
iter:  13 22:48:35  -108.869623c -6.41  -4.13c
iter:  14 22:49:26  -108.869526c -6.58  -4.28c
iter:  15 22:50:06  -108.869530c -6.84  -4.39c
iter:  16 22:50:49  -108.869532c -7.14  -4.43c
iter:  17 22:51:42  -108.869490c -7.44c -4.43c

Converged after 17 iterations.

Dipole moment: (0.650629, -1.083632, 0.118750) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.813894
Potential:      +30.353071
External:        +0.000000
XC:             +56.313001
Entropy (-ST):   -2.043215
Local:           -2.700060
--------------------------
Free energy:   -109.891097
Extrapolated:  -108.869490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55230    1.41316
  0   283     -0.52298    1.28471
  0   284     -0.49516    1.15251
  0   285     -0.49242    1.13908

  1   282     -0.54068    1.36383
  1   283     -0.51766    1.26010
  1   284     -0.46828    1.01932
  1   285     -0.45733    0.96457


Fermi level: -0.46442

No gap

Forces in eV/Ang:
  0 Pd    0.01344   -0.01860   -0.02667
  1 Pd    0.01381   -0.01394    0.00879
  2 Pd   -0.03332   -0.00328   -0.00060
  3 Pd   -0.00544    0.00824    0.01723
  4 Pd   -0.01245   -0.01468    0.01072
  5 Pd    0.01065    0.00306    0.01017
  6 Pd   -0.00432   -0.02385    0.02055
  7 Pd    0.01433    0.00650   -0.01720
  8 Au   -0.00714    0.01380   -0.01247
  9 Pd   -0.00329    0.00063   -0.00909
 10 Pd   -0.02203   -0.00782   -0.01127
 11 Pd   -0.00337    0.00682   -0.01977
 12 Pd    0.00951    0.00733    0.03305
 13 Au   -0.00675   -0.00151    0.02489
 14 Pd    0.00405   -0.02896    0.01606
 15 Au    0.01443    0.00111    0.01357
 16 Pd    0.00762   -0.00085   -0.02646
 17 Pd   -0.00746    0.00579    0.00093
 18 Pd    0.00527    0.01060   -0.02723
 19 Pd   -0.01118    0.00561   -0.03478
 20 Pd    0.01669    0.01546   -0.00767
 21 Pd    0.01905   -0.00456    0.00370
 22 Au    0.00855   -0.00780   -0.00795
 23 Pd   -0.02922    0.00769   -0.00022
 24 Au    0.01388    0.00616    0.00190
 25 Pd   -0.00765    0.01440    0.02966
 26 Pd    0.00808   -0.00557    0.00473
 27 Pd    0.01784    0.02080    0.00885
 28 Au   -0.00587    0.00892    0.00678
 29 Pd   -0.01096    0.01962   -0.01283
 30 Pd    0.00442    0.00168   -0.02224
 31 Pd    0.02997   -0.00751    0.01925
 32 Au   -0.00635   -0.00925    0.03961
 33 Pd   -0.00469    0.00223   -0.00664
 34 Pd   -0.00511   -0.00642   -0.00563
 35 Pd   -0.00335   -0.01061    0.01507
 36 Au   -0.00156   -0.01093   -0.00537
 37 Pd   -0.01528    0.01061    0.02792

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.158    20.158   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     63.184    63.184   1.2% |
Hamiltonian:                                12.382     0.048   0.0% |
 Atomic:                                     2.217     1.493   0.0% |
  XC Correction:                             0.723     0.723   0.0% |
 Calculate atomic Hamiltonians:              4.942     4.942   0.1% |
 Communicate:                                0.784     0.784   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 4.347     4.347   0.1% |
LCAO initialization:                        66.190     0.576   0.0% |
 LCAO eigensolver:                           5.638     0.003   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.255     0.255   0.0% |
  Potential matrix:                          5.293     5.293   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              58.326    58.326   1.2% |
 Set positions (LCAO WFS):                   1.650     0.300   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.921     0.921   0.0% |
  ST tci:                                    0.304     0.304   0.0% |
  mktci:                                     0.123     0.123   0.0% |
PWDescriptor:                                0.643     0.643   0.0% |
Redistribute:                                0.019     0.019   0.0% |
SCF-cycle:                                4880.336   285.401   5.6% |-|
 Davidson:                                3953.084   754.770  14.9% |-----|
  Apply H:                                 384.652   376.178   7.4% |--|
   HMM T:                                    8.474     8.474   0.2% |
  Subspace diag:                           690.225     0.034   0.0% |
   calc_h_matrix:                          509.080   115.245   2.3% ||
    Apply H:                               393.835   384.905   7.6% |--|
     HMM T:                                  8.930     8.930   0.2% |
   diagonalize:                             15.433    15.433   0.3% |
   rotate_psi:                             165.678   165.678   3.3% ||
  calc. matrices:                         1470.139   690.998  13.6% |----|
   Apply H:                                779.140   761.902  15.0% |-----|
    HMM T:                                  17.238    17.238   0.3% |
  diagonalize:                             312.844   312.844   6.2% |-|
  rotate_psi:                              340.454   340.454   6.7% |--|
 Density:                                  386.657     0.007   0.0% |
  Atomic density matrices:                   1.065     1.065   0.0% |
  Mix:                                     151.575   151.575   3.0% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          233.907   233.900   4.6% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              240.696     1.323   0.0% |
  Atomic:                                   36.617    20.122   0.4% |
   XC Correction:                           16.495    16.495   0.3% |
  Calculate atomic Hamiltonians:           111.496   111.496   2.2% ||
  Communicate:                               1.746     1.746   0.0% |
  Poisson:                                   0.806     0.806   0.0% |
  XC 3D grid:                               88.708    88.708   1.7% ||
 Orthonormalize:                            14.498     0.003   0.0% |
  calc_s_matrix:                             2.644     2.644   0.1% |
  inverse-cholesky:                          0.204     0.204   0.0% |
  projections:                               8.166     8.166   0.2% |
  rotate_psi_s:                              3.482     3.482   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      28.298    28.298   0.6% |
-------------------------------------------------------------------
Total:                                              5071.212 100.0%

Memory usage: 898.62 MiB
Date: Fri Mar 24 22:51:56 2023
