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

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 05:12:14 2023
Arch:   x86_64
Pid:    85019
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: -8766591.846592

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: 176.03 MiB
  Calculator: 464.56 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: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 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: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Au                          
             Au     Pd      Pd     Pd          
              Pd      Au     Pd                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Au          
              Pd      Pd    PPd                
        Pd             Pd             Au       
                PPd    Pd       Pd             
           Au                                  
                          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 Au     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 Pd     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 Pd     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 Pd     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 Au     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 Au     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     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 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 Au    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     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)
  38 Au     8.971896    6.961003   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 05:13:37  -145.139197
iter:   2 05:14:07  -137.223416  -1.28  -1.20
iter:   3 05:14:37  -141.465325  -1.54  -1.26
iter:   4 05:15:08  -134.123323  -1.37  -1.24
iter:   5 05:15:38  -124.320819  -0.68  -1.30
iter:   6 05:16:09  -120.261874  -1.39  -1.62
iter:   7 05:16:38  -114.765931  -1.91  -1.77
iter:   8 05:17:08  -112.851273  -2.03  -1.83
iter:   9 05:17:39  -113.922324  -2.21  -1.92
iter:  10 05:18:09  -113.137808  -2.49  -1.94
iter:  11 05:18:39  -112.139902  -2.70  -2.00
iter:  12 05:19:10  -112.180407  -2.86  -2.15
iter:  13 05:19:40  -112.062716c -3.15  -2.24
iter:  14 05:20:10  -111.972965c -3.47  -2.27
iter:  15 05:20:40  -112.226865c -3.29  -2.38
iter:  16 05:21:09  -111.831104  -3.17  -2.33
iter:  17 05:21:40  -111.804461  -3.66  -2.69
iter:  18 05:22:11  -111.797178c -4.07  -2.87
iter:  19 05:22:40  -111.794940c -4.54  -3.02
iter:  20 05:23:11  -111.790786c -4.24  -3.03
iter:  21 05:23:41  -111.791338c -4.83  -3.20
iter:  22 05:24:12  -111.790005c -5.21  -3.17
iter:  23 05:24:41  -111.787912c -5.55  -3.24
iter:  24 05:25:11  -111.787681c -5.17  -3.39
iter:  25 05:25:42  -111.787584c -5.56  -3.55
iter:  26 05:26:13  -111.787407c -6.22  -3.65
iter:  27 05:26:42  -111.787598c -5.73  -3.74
iter:  28 05:27:13  -111.788827c -6.07  -3.84
iter:  29 05:27:43  -111.787738c -6.02  -3.67
iter:  30 05:28:14  -111.787681c -6.81  -4.16c
iter:  31 05:28:43  -111.787606c -6.87  -4.33c
iter:  32 05:29:13  -111.787532c -6.89  -4.46c
iter:  33 05:29:43  -111.787536c -7.74c -4.59c

Converged after 33 iterations.

Dipole moment: (0.471206, 1.918008, -0.304091) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -186.099245
Potential:      +24.814508
External:        +0.000000
XC:             +53.104713
Entropy (-ST):   -2.091278
Local:           -2.561873
--------------------------
Free energy:   -112.833175
Extrapolated:  -111.787536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43238    1.53667
  0   288     -0.40425    1.42912
  0   289     -0.38541    1.34928
  0   290     -0.35411    1.20516

  1   287     -0.39054    1.37158
  1   288     -0.37446    1.30029
  1   289     -0.34452    1.15882
  1   290     -0.32587    1.06680


Fermi level: -0.31249

No gap

Forces in eV/Ang:
  0 Pd    0.08955    0.10497    0.51372
  1 Pd   -0.06709    0.10956    0.37606
  2 Pd    0.21094   -0.07768   -0.00332
  3 Au    0.23230    0.07975   -0.42087
  4 Pd   -0.04364    0.01148   -0.16543
  5 Pd    0.10984   -0.03002   -0.15834
  6 Pd   -0.31027    0.01061    0.09233
  7 Pd   -0.29941    0.30156   -0.02303
  8 Pd    0.18402   -0.11862    0.24281
  9 Pd    0.19135    0.20691    0.18953
 10 Pd   -0.05155   -0.10854   -0.09678
 11 Pd    0.09609    0.02423   -0.10691
 12 Pd    0.01574    0.07032   -0.18094
 13 Pd   -0.24808    0.09589    0.03057
 14 Pd   -0.06080    0.23256   -0.22172
 15 Pd   -0.24636   -0.25433   -0.33491
 16 Pd    0.15203   -0.10522   -0.19171
 17 Au    0.35406   -0.41932   -0.01114
 18 Pd    0.14141    0.06691    0.23865
 19 Pd    0.06833   -0.00600    0.19735
 20 Pd   -0.08806    0.15099    0.15822
 21 Au   -0.26943   -0.07213    0.41812
 22 Pd    0.03087    0.09015    0.09612
 23 Pd    0.08865   -0.09370   -0.04720
 24 Pd   -0.18735   -0.03743    0.06132
 25 Au    0.04574   -0.14474   -0.58216
 26 Pd    0.18121   -0.10670    0.10558
 27 Pd   -0.31336   -0.05169   -0.26896
 28 Au   -0.17430   -0.21029    0.04681
 29 Pd    0.26098   -0.20087   -0.21876
 30 Pd    0.17157    0.02131   -0.24521
 31 Au   -0.17682    0.15041    0.10025
 32 Pd   -0.18596   -0.18260    0.05240
 33 Au    0.21207    0.30588   -0.25787
 34 Pd    0.27272   -0.03162   -0.05299
 35 Pd   -0.13745    0.03310    0.24688
 36 Au   -0.20134    0.19374    0.73355
 37 Pd    0.04210    0.00084   -0.19828
 38 Au   -0.08785   -0.01203   -0.13294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288602    0.010497   10.120386    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067771    2.209167   10.106620    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.608493    4.022286   10.887907    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.815797    1.839818   10.846152    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275283    3.664834   11.690921    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495799    1.462472   11.691630    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940869    3.298378   12.535922    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147123    1.129262   12.524386    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708385    2.919086   13.370195    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914286    0.753428   13.364868    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377076    2.553726   14.155461    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597008    0.368792   14.154449    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076053    2.205243   14.966271    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254839    0.009589   14.987421    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786487    1.855099   15.781417    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562763    4.004621   15.770098    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500018    1.454952   16.603643    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.315053    3.621754   16.621700    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191204    1.105796   17.465904    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978728    3.296718   17.461774    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886345    0.747837   18.277086    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.663040    2.923736   18.303077    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590486    0.375384   19.090101    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391096    2.555210   19.075769    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850577    4.392680   10.075146    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.668718    6.580160   10.010797    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.400353    6.217595   10.898797    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043143    5.856729   11.680568    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.749298    5.474500   12.531370    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510914    5.109073   13.324038    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194220    4.764922   14.140618    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.646462    6.609675   14.994389    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850716    4.378163   14.989604    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.403438    6.258854   15.777803    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101752    5.858735   16.617515    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.752983    5.498838   17.466727    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.464682    5.148534   18.334619    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.181274    4.762876   19.060661    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.963110    6.959800   19.067195    ( 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 05:30:32  -117.939797  -1.44
iter:   2 05:31:04  -143.181698  -1.30  -1.84
iter:   3 05:31:36  -114.594409  -1.82  -1.48
iter:   4 05:32:08  -112.422904  -2.33  -2.05
iter:   5 05:32:40  -112.235806  -3.06  -2.38
iter:   6 05:33:12  -112.325252c -2.95  -2.48
iter:   7 05:33:44  -112.106372c -3.55  -2.42
iter:   8 05:34:16  -112.070336c -3.53  -2.68
iter:   9 05:34:48  -112.062117c -4.02  -2.86
iter:  10 05:35:20  -112.064685c -4.57  -2.96
iter:  11 05:35:52  -112.054201c -4.76  -2.96
iter:  12 05:36:23  -112.055105c -4.62  -3.11
iter:  13 05:36:56  -112.053856c -4.62  -3.21
iter:  14 05:37:28  -112.052506c -5.27  -3.28
iter:  15 05:38:00  -112.052035c -5.35  -3.49
iter:  16 05:38:32  -112.052369c -5.11  -3.56
iter:  17 05:39:03  -112.051566c -5.72  -3.73
iter:  18 05:39:36  -112.051784c -6.18  -3.88
iter:  19 05:40:08  -112.051456c -6.23  -3.88
iter:  20 05:40:39  -112.051552c -6.40  -4.03c
iter:  21 05:41:12  -112.051318c -6.38  -4.08c
iter:  22 05:41:43  -112.051339c -6.89  -4.28c
iter:  23 05:42:16  -112.051259c -7.01  -4.34c
iter:  24 05:42:47  -112.051389c -7.24  -4.29c
iter:  25 05:43:19  -112.051398c -7.05  -4.49c
iter:  26 05:43:52  -112.051446c -7.35  -4.77c
iter:  27 05:44:24  -112.051422c -7.99c -4.86c

Converged after 27 iterations.

Dipole moment: (0.778779, 1.975247, -0.308880) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -195.082317
Potential:      +32.273577
External:        +0.000000
XC:             +54.385454
Entropy (-ST):   -2.092039
Local:           -2.582116
--------------------------
Free energy:   -113.097441
Extrapolated:  -112.051422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44215    1.51881
  0   288     -0.41760    1.42353
  0   289     -0.40514    1.37109
  0   290     -0.36915    1.20671

  1   287     -0.40993    1.39157
  1   288     -0.38107    1.26299
  1   289     -0.34815    1.10436
  1   290     -0.33263    1.02714


Fermi level: -0.32720

No gap

Forces in eV/Ang:
  0 Pd    0.06551    0.06442    0.29379
  1 Pd   -0.00267    0.06798    0.23633
  2 Pd    0.04953    0.00400   -0.01815
  3 Au    0.09040   -0.00741   -0.12651
  4 Pd   -0.05910   -0.00437   -0.18429
  5 Pd   -0.05131    0.02336   -0.13891
  6 Pd   -0.01348   -0.05834   -0.02494
  7 Pd    0.00547   -0.06182    0.08185
  8 Pd    0.03078   -0.05100   -0.13091
  9 Pd   -0.01684   -0.04200   -0.16463
 10 Pd    0.02525    0.03111   -0.03938
 11 Pd    0.04182    0.00611   -0.13445
 12 Pd   -0.02722   -0.06143   -0.08262
 13 Pd   -0.01121    0.00379   -0.05663
 14 Pd   -0.04673    0.05795    0.08006
 15 Pd    0.08292    0.09658    0.13446
 16 Pd    0.01839    0.07065    0.01999
 17 Au   -0.10798    0.14576   -0.05706
 18 Pd    0.14271   -0.00847    0.16005
 19 Pd    0.09651   -0.02027    0.15688
 20 Pd    0.01435   -0.01750    0.07056
 21 Au    0.00294    0.01641    0.17173
 22 Pd   -0.02799    0.00093   -0.01590
 23 Pd   -0.01482    0.01897   -0.07473
 24 Pd   -0.09333   -0.02205    0.06903
 25 Au    0.13074   -0.06095   -0.10761
 26 Pd   -0.04303    0.04406   -0.02605
 27 Pd   -0.10366   -0.04805   -0.14758
 28 Au   -0.01648    0.06842   -0.05234
 29 Pd    0.03430   -0.01392   -0.03500
 30 Pd    0.00418    0.02450   -0.05569
 31 Au   -0.03590   -0.05091    0.03707
 32 Pd   -0.06906    0.00303    0.03037
 33 Au   -0.04466   -0.14884    0.10335
 34 Pd    0.05172   -0.05196   -0.07242
 35 Pd    0.07094   -0.04839    0.13966
 36 Au   -0.06585    0.02585    0.12132
 37 Pd   -0.02294    0.00725   -0.17177
 38 Au   -0.07862   -0.00438    0.00619

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297881    0.019955   10.164209    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066143    2.219123   10.141139    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.618331    4.021214   10.885760    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.830742    1.840539   10.823348    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267644    3.664559   11.666522    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492077    1.464561   11.672575    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933211    3.291895   12.534880    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141852    1.128111   12.533322    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715541    2.910899   13.359960    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916123    0.752686   13.349716    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378957    2.555156   14.149037    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603698    0.369970   14.136920    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073240    2.199582   14.953229    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.248667    0.011914   14.981527    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779929    1.866329   15.786234    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567422    4.010690   15.778925    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505123    1.460985   16.602161    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.309641    3.630215   16.614935    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210361    1.106143   17.488966    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991145    3.294274   17.483658    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886257    0.748803   18.288297    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.658070    2.924197   18.331013    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587883    0.377267   19.090170    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391142    2.555540   19.066267    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.836180    4.389413   10.084273    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.684618    6.570318    9.986985    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.398986    6.220548   10.897888    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025079    5.850198   11.658340    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.743974    5.478206   12.526287    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519989    5.103518   13.315714    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198079    4.768153   14.129399    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.638861    6.606797   15.000616    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.839131    4.374914   14.994120    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.402493    6.247805   15.784580    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113057    5.852151   16.608164    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.758413    5.493939   17.487612    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.453162    5.155315   18.362986    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.179472    4.763725   19.037051    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.952361    6.959060   19.065287    ( 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 05:45:13  -115.171419  -1.97
iter:   2 05:45:45  -134.268372  -1.46  -1.96
iter:   3 05:46:17  -114.242712  -2.02  -1.58
iter:   4 05:46:49  -112.378082  -2.59  -2.14
iter:   5 05:47:20  -112.180705  -3.20  -2.57
iter:   6 05:47:53  -112.171709c -3.78  -2.76
iter:   7 05:48:24  -112.138839c -4.18  -2.85
iter:   8 05:48:56  -112.132368c -4.28  -3.04
iter:   9 05:49:29  -112.129794c -4.57  -3.13
iter:  10 05:50:00  -112.127555c -5.02  -3.25
iter:  11 05:50:33  -112.127296c -5.46  -3.36
iter:  12 05:51:04  -112.127375c -4.99  -3.43
iter:  13 05:51:36  -112.126598c -5.55  -3.43
iter:  14 05:52:08  -112.126462c -5.97  -3.73
iter:  15 05:52:40  -112.126236c -5.66  -3.72
iter:  16 05:53:11  -112.126215c -6.08  -3.95
iter:  17 05:53:44  -112.126058c -6.35  -4.06c
iter:  18 05:54:15  -112.125966c -6.35  -4.10c
iter:  19 05:54:47  -112.125711c -6.53  -4.21c
iter:  20 05:55:19  -112.125773c -7.10  -4.16c
iter:  21 05:55:50  -112.125771c -7.14  -4.43c
iter:  22 05:56:22  -112.125816c -7.22  -4.54c
iter:  23 05:56:55  -112.125848c -7.57c -4.77c

Converged after 23 iterations.

Dipole moment: (-0.127585, 1.411631, -0.239994) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.488188
Potential:      +34.185466
External:        +0.000000
XC:             +54.798338
Entropy (-ST):   -2.082726
Local:           -2.580102
--------------------------
Free energy:   -113.167211
Extrapolated:  -112.125848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44975    1.51380
  0   288     -0.42434    1.41433
  0   289     -0.41266    1.36478
  0   290     -0.37910    1.21139

  1   287     -0.41986    1.39559
  1   288     -0.38893    1.25780
  1   289     -0.35269    1.08238
  1   290     -0.33592    0.99870


Fermi level: -0.33618

No gap

Forces in eV/Ang:
  0 Pd    0.07445    0.04204    0.10414
  1 Pd    0.02207   -0.00580    0.09491
  2 Pd   -0.03292    0.03424   -0.04832
  3 Au    0.01263   -0.01359   -0.08328
  4 Pd   -0.04306   -0.01509   -0.09900
  5 Pd   -0.03120    0.03956   -0.08169
  6 Pd    0.07675   -0.00084    0.02437
  7 Pd    0.03091   -0.08511    0.09813
  8 Pd   -0.02841    0.03230   -0.06327
  9 Pd   -0.02440   -0.05809   -0.09510
 10 Pd    0.00154    0.05281   -0.03281
 11 Pd   -0.02353    0.00871    0.01239
 12 Pd   -0.02549   -0.04156    0.05087
 13 Pd    0.02008   -0.00985   -0.02191
 14 Pd    0.01491   -0.05050    0.05749
 15 Pd    0.00886    0.04996    0.10027
 16 Pd   -0.03733    0.00492    0.01552
 17 Au   -0.00162    0.03487   -0.05549
 18 Pd    0.05073    0.04740    0.04308
 19 Pd   -0.00426   -0.01322    0.06700
 20 Pd    0.05205   -0.04834    0.04514
 21 Au    0.05481    0.00952    0.10102
 22 Pd   -0.02600   -0.01737   -0.04296
 23 Pd   -0.01597    0.03088   -0.05180
 24 Pd   -0.01104    0.00164    0.04378
 25 Au    0.08816   -0.03712   -0.02969
 26 Pd   -0.06624    0.04679   -0.08603
 27 Pd   -0.03899   -0.07100   -0.02467
 28 Au    0.01043    0.02940   -0.02576
 29 Pd   -0.03646    0.03866    0.02687
 30 Pd   -0.03410    0.01301   -0.04639
 31 Au    0.02097   -0.04221   -0.01470
 32 Pd    0.03168    0.00224   -0.01769
 33 Au   -0.03394    0.00233    0.02114
 34 Pd    0.02092    0.01969   -0.05586
 35 Pd    0.04378   -0.03042    0.08749
 36 Au   -0.02258    0.00682    0.07528
 37 Pd   -0.03241    0.00441   -0.09943
 38 Au   -0.06481   -0.01038    0.02164

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313660    0.030874   10.200856    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068288    2.222725   10.171690    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.618843    4.025328   10.877422    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.840324    1.839589   10.797855    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257885    3.662233   11.641107    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487287    1.471100   11.651689    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939106    3.289806   12.539491    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141429    1.117963   12.551366    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715577    2.911929   13.349627    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915170    0.745786   13.332151    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379186    2.562627   14.140645    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603298    0.372011   14.131953    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068512    2.192065   14.954874    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.246864    0.012262   14.976550    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779439    1.864779   15.794170    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567356    4.017451   15.793525    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502711    1.462434   16.601824    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.311900    3.633387   16.603891    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226203    1.114521   17.506026    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995285    3.291335   17.503608    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893366    0.743317   18.300907    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.661866    2.924977   18.360916    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583323    0.376220   19.084584    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389708    2.559383   19.054491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.827566    4.388172   10.094835    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.704157    6.559572    9.967667    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.390294    6.227581   10.885320    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009372    5.836300   11.644083    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.741812    5.481500   12.521161    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.520300    5.105407   13.314643    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196011    4.771495   14.115545    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.637597    6.601034   15.001508    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.838163    4.372030   14.993415    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.399392    6.248296   15.786988    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.123258    5.852756   16.595728    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765400    5.487973   17.511063    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.443486    5.160896   18.392763    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.174295    4.764701   19.011427    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.937647    6.957044   19.066484    ( 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 05:57:43  -113.677981  -2.09
iter:   2 05:58:14  -122.614111  -1.78  -2.11
iter:   3 05:58:46  -113.215557  -2.27  -1.75
iter:   4 05:59:19  -112.272015  -2.94  -2.26
iter:   5 05:59:50  -112.188064  -3.51  -2.74
iter:   6 06:00:21  -112.180661c -4.02  -2.92
iter:   7 06:00:53  -112.171539c -4.56  -3.03
iter:   8 06:01:25  -112.165635c -4.34  -3.13
iter:   9 06:01:57  -112.164307c -5.00  -3.30
iter:  10 06:02:29  -112.163448c -5.25  -3.41
iter:  11 06:03:01  -112.165869c -5.35  -3.57
iter:  12 06:03:33  -112.163293c -5.46  -3.50
iter:  13 06:04:05  -112.163328c -5.82  -3.65
iter:  14 06:04:36  -112.163263c -6.01  -3.87
iter:  15 06:05:09  -112.163324c -6.04  -3.97
iter:  16 06:05:41  -112.163166c -6.51  -4.10c
iter:  17 06:06:13  -112.163099c -6.71  -4.16c
iter:  18 06:06:45  -112.163245c -6.82  -4.19c
iter:  19 06:07:17  -112.163004c -7.03  -4.14c
iter:  20 06:07:49  -112.163020c -7.20  -4.27c
iter:  21 06:08:21  -112.163036c -7.32  -4.35c
iter:  22 06:08:52  -112.163055c -7.03  -4.45c
iter:  23 06:09:25  -112.163086c -7.40c -4.56c

Converged after 23 iterations.

Dipole moment: (-1.011395, 0.977269, -0.185775) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -199.557770
Potential:      +35.848889
External:        +0.000000
XC:             +55.152200
Entropy (-ST):   -2.069979
Local:           -2.571415
--------------------------
Free energy:   -113.198075
Extrapolated:  -112.163086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46146    1.51765
  0   288     -0.43298    1.40591
  0   289     -0.41838    1.34321
  0   290     -0.39167    1.22047

  1   287     -0.43075    1.39657
  1   288     -0.40057    1.26238
  1   289     -0.36019    1.06668
  1   290     -0.33975    0.96457


Fermi level: -0.34684

No gap

Forces in eV/Ang:
  0 Pd    0.06852    0.00467   -0.04924
  1 Pd    0.03982   -0.06367   -0.01391
  2 Pd   -0.06032    0.01907   -0.04271
  3 Au   -0.02729   -0.00084   -0.04161
  4 Pd   -0.02242   -0.01392    0.00191
  5 Pd   -0.00880    0.01385    0.01781
  6 Pd    0.05169   -0.01506    0.06819
  7 Pd    0.02976   -0.01004    0.05995
  8 Pd   -0.03422    0.02285    0.00748
  9 Pd   -0.00942    0.00615   -0.00730
 10 Pd   -0.04345    0.02648   -0.00961
 11 Pd   -0.02765    0.03215    0.00216
 12 Pd    0.04174   -0.00396    0.06208
 13 Pd    0.00630   -0.01103    0.02082
 14 Pd    0.01250   -0.02189    0.01556
 15 Pd   -0.01405   -0.01984    0.06030
 16 Pd   -0.00794    0.01678   -0.00809
 17 Au   -0.01496    0.01701   -0.04874
 18 Pd   -0.01029   -0.00572   -0.01415
 19 Pd    0.02168    0.00075   -0.01359
 20 Pd    0.02761   -0.02579    0.00905
 21 Au    0.01135    0.00417    0.01723
 22 Pd    0.00021   -0.02636   -0.02291
 23 Pd    0.00637    0.01410   -0.01759
 24 Pd    0.03852    0.01267   -0.01834
 25 Au    0.00406    0.00278   -0.01728
 26 Pd    0.00326    0.02055   -0.05917
 27 Pd   -0.02529   -0.02116    0.04955
 28 Au    0.02122    0.00816   -0.00897
 29 Pd   -0.04589    0.03492    0.00916
 30 Pd   -0.02492   -0.01309   -0.00312
 31 Au    0.00312   -0.00704    0.01187
 32 Pd    0.04721   -0.02065    0.01398
 33 Au   -0.00435   -0.01624    0.01070
 34 Pd    0.01568    0.03678   -0.03066
 35 Pd   -0.02256    0.00793    0.01040
 36 Au    0.03129   -0.01115    0.01708
 37 Pd   -0.03282    0.00524   -0.01746
 38 Au   -0.03604    0.00000    0.00294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324325    0.033591   10.203516    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072990    2.216682   10.176851    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612824    4.027933   10.871271    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.839674    1.839460   10.787850    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253441    3.660316   11.636100    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485416    1.473682   11.649511    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945083    3.287304   12.547884    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144265    1.115542   12.561262    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712279    2.914002   13.348465    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914186    0.745637   13.327958    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374341    2.566697   14.137924    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600627    0.376073   14.130154    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072495    2.190234   14.961135    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.246774    0.011258   14.977861    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780278    1.863034   15.797262    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565993    4.016404   15.802884    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501950    1.464977   16.600657    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310192    3.636238   16.596336    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228601    1.114990   17.508480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999307    3.290851   17.506389    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897410    0.739785   18.304504    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.663160    2.925564   18.369081    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582573    0.373237   19.081278    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390297    2.561486   19.050198    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.829694    4.389200   10.094815    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.708386    6.557687    9.961106    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389523    6.231033   10.876874    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002911    5.831554   11.646112    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.743489    5.483063   12.519095    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515876    5.109151   13.314820    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193250    4.770678   14.112434    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.637128    6.599323   15.003515    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842490    4.368956   14.995307    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.398508    6.245754   15.788951    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.127363    5.856539   16.589856    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.764067    5.487752   17.516996    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.444865    5.160936   18.401058    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.169733    4.765495   19.004212    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.930742    6.956723   19.066772    ( 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 06:10:12  -112.234736  -2.98
iter:   2 06:10:44  -112.758925  -3.22  -2.78
iter:   3 06:11:16  -112.205208  -3.52  -2.35
iter:   4 06:11:48  -112.175522  -4.41  -2.93
iter:   5 06:12:21  -112.173566c -4.97  -3.29
iter:   6 06:12:52  -112.172614c -5.04  -3.42
iter:   7 06:13:24  -112.171973c -5.26  -3.53
iter:   8 06:13:56  -112.171690c -5.64  -3.69
iter:   9 06:14:28  -112.171992c -5.70  -3.84
iter:  10 06:14:59  -112.171733c -6.03  -3.99
iter:  11 06:15:32  -112.171894c -6.29  -3.86
iter:  12 06:16:04  -112.171815c -6.75  -4.15c
iter:  13 06:16:36  -112.171681c -6.55  -4.26c
iter:  14 06:17:07  -112.171652c -6.90  -4.47c
iter:  15 06:17:39  -112.171599c -7.27  -4.60c
iter:  16 06:18:12  -112.171668c -7.33  -4.61c
iter:  17 06:18:44  -112.171595c -7.79c -4.68c

Converged after 17 iterations.

Dipole moment: (-0.955108, 0.893957, -0.174354) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -199.871141
Potential:      +36.071859
External:        +0.000000
XC:             +55.223646
Entropy (-ST):   -2.067355
Local:           -2.562281
--------------------------
Free energy:   -113.205272
Extrapolated:  -112.171595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46483    1.51948
  0   288     -0.43515    1.40300
  0   289     -0.41964    1.33606
  0   290     -0.39530    1.22411

  1   287     -0.43373    1.39703
  1   288     -0.40414    1.26565
  1   289     -0.36320    1.06737
  1   290     -0.34136    0.95826


Fermi level: -0.34971

No gap

Forces in eV/Ang:
  0 Pd    0.01741    0.00250   -0.01353
  1 Pd    0.02271   -0.01899    0.00204
  2 Pd   -0.02180    0.00792   -0.01993
  3 Au   -0.00657    0.00366   -0.01719
  4 Pd   -0.00833   -0.01261    0.00847
  5 Pd    0.01189   -0.00121    0.01208
  6 Pd    0.00946    0.00390    0.01244
  7 Pd   -0.00297    0.01184    0.01890
  8 Pd   -0.01357    0.02044    0.00412
  9 Pd    0.00579   -0.00144    0.00605
 10 Pd   -0.01738    0.00954   -0.00759
 11 Pd   -0.02138    0.00502    0.00635
 12 Pd    0.01275    0.00485    0.04593
 13 Pd   -0.00147   -0.00325    0.00604
 14 Pd    0.01355   -0.03213    0.01195
 15 Pd   -0.01724   -0.00353    0.02940
 16 Pd   -0.00462   -0.00376   -0.00428
 17 Au    0.01946   -0.00575   -0.01502
 18 Pd   -0.00993    0.00783   -0.01002
 19 Pd   -0.00902    0.00496   -0.01188
 20 Pd    0.00536   -0.01316    0.00335
 21 Au    0.00140   -0.00393    0.01245
 22 Pd    0.00479   -0.00192   -0.01471
 23 Pd    0.01145   -0.00509   -0.00928
 24 Pd    0.00864    0.00665   -0.00394
 25 Au    0.00809   -0.00234   -0.00545
 26 Pd    0.00850   -0.00331   -0.02994
 27 Pd    0.01034   -0.00060    0.01749
 28 Au    0.00022    0.00445    0.00097
 29 Pd   -0.02498    0.02214   -0.01057
 30 Pd   -0.01135   -0.01354   -0.00102
 31 Au    0.00741   -0.00832    0.01416
 32 Pd    0.02331    0.00347    0.01187
 33 Au    0.00047    0.00029   -0.01302
 34 Pd    0.00079    0.00802   -0.01035
 35 Pd   -0.01066    0.01728    0.01214
 36 Au    0.00130   -0.00460    0.00323
 37 Pd   -0.00266   -0.00550   -0.01410
 38 Au   -0.01948    0.00253   -0.00095

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     9.958     9.958   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     52.255    52.255   1.3% ||
Hamiltonian:                                 7.714     0.054   0.0% |
 Atomic:                                     1.234     0.517   0.0% |
  XC Correction:                             0.717     0.717   0.0% |
 Calculate atomic Hamiltonians:              3.726     3.726   0.1% |
 Communicate:                                0.055     0.055   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.030     0.030   0.0% |
 XC 3D grid:                                 2.614     2.614   0.1% |
LCAO initialization:                        45.745     0.376   0.0% |
 LCAO eigensolver:                           3.739     0.001   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.230     0.230   0.0% |
  Orbital Layouts:                           0.245     0.245   0.0% |
  Potential matrix:                          3.198     3.198   0.1% |
  Sum over cells:                            0.024     0.024   0.0% |
 LCAO to grid:                              40.617    40.617   1.0% |
 Set positions (LCAO WFS):                   1.013     0.257   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.481     0.481   0.0% |
  ST tci:                                    0.215     0.215   0.0% |
  mktci:                                     0.058     0.058   0.0% |
PWDescriptor:                                0.357     0.357   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                3863.560    33.005   0.8% |
 Davidson:                                3344.815   670.556  16.8% |------|
  Apply H:                                 350.607   343.545   8.6% |--|
   HMM T:                                    7.062     7.062   0.2% |
  Subspace diag:                           593.812     0.029   0.0% |
   calc_h_matrix:                          433.397    91.547   2.3% ||
    Apply H:                               341.850   334.487   8.4% |--|
     HMM T:                                  7.363     7.363   0.2% |
   diagonalize:                             11.594    11.594   0.3% |
   rotate_psi:                             148.792   148.792   3.7% ||
  calc. matrices:                         1235.941   547.191  13.7% |----|
   Apply H:                                688.750   674.602  16.9% |------|
    HMM T:                                  14.148    14.148   0.4% |
  diagonalize:                             236.623   236.623   5.9% |-|
  rotate_psi:                              257.276   257.276   6.4% |--|
 Density:                                  288.544     0.005   0.0% |
  Atomic density matrices:                   1.021     1.021   0.0% |
  Mix:                                     117.565   117.565   2.9% ||
  Multipole moments:                         0.084     0.084   0.0% |
  Pseudo density:                          169.870   169.864   4.2% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              185.460     1.381   0.0% |
  Atomic:                                   28.848    12.018   0.3% |
   XC Correction:                           16.830    16.830   0.4% |
  Calculate atomic Hamiltonians:            90.495    90.495   2.3% ||
  Communicate:                               2.358     2.358   0.1% |
  Poisson:                                   0.670     0.670   0.0% |
  XC 3D grid:                               61.708    61.708   1.5% ||
 Orthonormalize:                            11.735     0.002   0.0% |
  calc_s_matrix:                             1.808     1.808   0.0% |
  inverse-cholesky:                          0.203     0.203   0.0% |
  projections:                               6.626     6.626   0.2% |
  rotate_psi_s:                              3.096     3.096   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      20.415    20.415   0.5% |
-------------------------------------------------------------------
Total:                                              4000.030 100.0%

Memory usage: 933.15 MiB
Date: Mon Mar 27 06:18:54 2023
