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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 05:33:20 2023
Arch:   x86_64
Pid:    80713
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 ...

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

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

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: 175.36 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                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    PPd                
        Au             Au             Pd       
                PPd    Au       Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 05:35:43  -144.585238
iter:   2 05:36:32  -137.611950  -1.30  -1.20
iter:   3 05:37:13  -147.382463  -1.45  -1.25
iter:   4 05:37:52  -129.928693  -1.44  -1.22
iter:   5 05:38:32  -121.328497  -0.70  -1.32
iter:   6 05:39:11  -117.016192  -1.61  -1.64
iter:   7 05:39:50  -114.577717  -2.17  -1.77
iter:   8 05:40:29  -114.690149  -1.77  -1.82
iter:   9 05:41:19  -112.535565  -2.49  -1.89
iter:  10 05:42:15  -111.884284  -2.54  -1.98
iter:  11 05:43:11  -111.844268  -2.82  -2.07
iter:  12 05:44:07  -111.696064c -3.29  -2.17
iter:  13 05:45:03  -111.871236c -3.20  -2.24
iter:  14 05:45:49  -111.673804c -3.24  -2.28
iter:  15 05:46:31  -111.670697c -3.35  -2.43
iter:  16 05:47:13  -111.506254c -3.62  -2.42
iter:  17 05:47:55  -111.453663c -3.59  -2.68
iter:  18 05:48:37  -111.445024c -3.82  -2.86
iter:  19 05:49:19  -111.445347c -4.35  -3.02
iter:  20 05:50:02  -111.449060c -4.63  -3.12
iter:  21 05:50:44  -111.440004c -4.61  -2.99
iter:  22 05:51:27  -111.438729c -4.81  -3.32
iter:  23 05:52:09  -111.438204c -5.62  -3.46
iter:  24 05:52:52  -111.438147c -5.48  -3.54
iter:  25 05:53:34  -111.437873c -5.60  -3.69
iter:  26 05:54:16  -111.437624c -6.18  -3.87
iter:  27 05:54:59  -111.438537c -6.42  -3.97
iter:  28 05:55:41  -111.437658c -6.21  -3.87
iter:  29 05:56:24  -111.437753c -6.97  -4.07c
iter:  30 05:57:06  -111.437809c -6.74  -4.15c
iter:  31 05:57:49  -111.437707c -6.80  -4.19c
iter:  32 05:58:31  -111.437758c -7.28  -4.28c
iter:  33 05:59:13  -111.437808c -7.32  -4.37c
iter:  34 05:59:56  -111.437587c -7.57c -4.47c

Converged after 34 iterations.

Dipole moment: (-0.999550, -0.150842, 0.024509) |e|*Ang

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

Kinetic:       -179.932963
Potential:      +19.411731
External:        +0.000000
XC:             +52.725578
Entropy (-ST):   -2.098484
Local:           -2.592691
--------------------------
Free energy:   -112.486829
Extrapolated:  -111.437587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43515    1.46522
  0   288     -0.42081    1.40722
  0   289     -0.38222    1.23483
  0   290     -0.37109    1.18163

  1   287     -0.41164    1.36828
  1   288     -0.40226    1.32702
  1   289     -0.38378    1.24220
  1   290     -0.34768    1.06652


Fermi level: -0.33436

No gap

Forces in eV/Ang:
  0 Au    0.02200   -0.11419   -0.07525
  1 Pd    0.30896    0.09050    0.12923
  2 Pd   -0.27534   -0.04358    0.01950
  3 Pd    0.00042    0.27698   -0.09279
  4 Au    0.03206    0.18121   -0.79624
  5 Pd   -0.34266   -0.00752   -0.38722
  6 Pd    0.17011    0.33722   -0.04026
  7 Au   -0.00250   -0.11842   -0.04924
  8 Pd   -0.05319    0.12052   -0.01297
  9 Au    0.13835    0.20583    0.02115
 10 Au   -0.32332   -0.09462    0.21925
 11 Pd    0.13480   -0.06829    0.31992
 12 Pd    0.12870    0.15556    0.17420
 13 Pd   -0.16565   -0.24009    0.16144
 14 Pd    0.10948    0.23679    0.15182
 15 Pd   -0.25247   -0.03716    0.09059
 16 Pd   -0.16070   -0.16500    0.11218
 17 Au    0.12961    0.05806    0.29966
 18 Pd    0.16127    0.06359    0.30314
 19 Pd    0.22167   -0.00989    0.24667
 20 Pd    0.15272    0.03303    0.06128
 21 Pd   -0.00791   -0.06472   -0.10728
 22 Pd   -0.16023    0.06233   -0.13370
 23 Pd   -0.08744    0.07148   -0.17329
 24 Pd    0.04775   -0.16426    0.25436
 25 Pd    0.08868   -0.16792   -0.14694
 26 Au    0.11914   -0.00776   -0.61923
 27 Pd   -0.08394   -0.22880   -0.10815
 28 Pd   -0.15211   -0.40153   -0.02654
 29 Pd   -0.03395   -0.10205    0.16794
 30 Pd    0.29641    0.35677    0.06652
 31 Au   -0.07983   -0.09736    0.20388
 32 Pd   -0.10222   -0.10702   -0.08896
 33 Pd    0.09432    0.15683   -0.03315
 34 Pd    0.08742    0.00780   -0.07647
 35 Pd    0.07849   -0.11774    0.30858
 36 Pd   -0.06764   -0.01991   -0.00004
 37 Pd   -0.10104    0.01362   -0.29753
 38 Au   -0.07461   -0.05840   -0.14613

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.281848   -0.011419   10.061489    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105378    2.207262   10.081937    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.559866    4.025697   10.890190    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792610    1.859541   10.878960    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282855    3.681808   11.627840    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450551    1.464723   11.668743    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.988909    3.331040   12.522663    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.176815    1.087264   12.521765    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684664    2.943001   13.344618    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.908986    0.753320   13.348030    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.349900    2.555119   14.187066    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600880    0.359540   14.197133    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087351    2.213768   15.001785    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263084   -0.024009   15.000509    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803515    1.855523   15.818772    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562153    4.026340   15.812649    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.468746    1.448975   16.634033    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292609    3.669493   16.652782    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193192    1.105465   17.472355    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994064    3.296329   17.466708    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910424    0.736041   18.267394    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689193    2.924478   18.250539    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571377    0.372601   19.067121    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373489    2.571729   19.063162    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874089    4.379998   10.094450    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673015    6.577844   10.054320    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.394146    6.227491   10.826316    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.066087    5.839019   11.696649    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751520    5.455377   12.524035    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481421    5.118956   13.362709    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.206706    4.798469   14.171792    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.656163    6.584900   15.004754    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859092    4.385722   14.975470    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391664    6.243950   15.800276    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083223    5.862679   16.615169    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774579    5.483756   17.472899    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478052    5.127170   18.261262    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166961    4.764154   19.050739    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.964437    6.955165   19.065879    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 06:01:04  -123.450479  -1.40
iter:   2 06:01:49  -179.119391  -0.91  -1.68
iter:   3 06:02:34  -118.813502  -1.59  -1.30
iter:   4 06:03:19  -112.786817  -2.05  -1.89
iter:   5 06:04:04  -111.977961  -2.65  -2.22
iter:   6 06:04:49  -112.271554  -2.86  -2.40
iter:   7 06:05:33  -111.724408  -3.32  -2.28
iter:   8 06:06:19  -111.698255  -3.95  -2.68
iter:   9 06:07:04  -111.679972c -3.68  -2.78
iter:  10 06:07:49  -111.675932c -4.18  -2.94
iter:  11 06:08:35  -111.675327c -4.73  -3.01
iter:  12 06:09:20  -111.680361c -4.62  -3.08
iter:  13 06:10:05  -111.680893c -4.74  -3.00
iter:  14 06:10:50  -111.669996c -4.75  -3.11
iter:  15 06:11:38  -111.669829c -5.33  -3.38
iter:  16 06:12:24  -111.669516c -5.59  -3.45
iter:  17 06:13:11  -111.670258c -5.32  -3.52
iter:  18 06:13:56  -111.669063c -5.66  -3.67
iter:  19 06:14:42  -111.670382c -5.70  -3.60
iter:  20 06:15:28  -111.669219c -6.22  -3.76
iter:  21 06:16:13  -111.669319c -6.40  -3.96
iter:  22 06:16:59  -111.669484c -6.38  -4.06c
iter:  23 06:17:45  -111.669742c -6.52  -4.14c
iter:  24 06:18:33  -111.669359c -6.91  -4.16c
iter:  25 06:19:19  -111.669682c -7.17  -4.24c
iter:  26 06:20:07  -111.669490c -7.28  -4.26c
iter:  27 06:20:53  -111.669560c -7.15  -4.46c
iter:  28 06:21:41  -111.669585c -7.54c -4.74c

Converged after 28 iterations.

Dipole moment: (-0.347077, 1.842417, -0.205370) |e|*Ang

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

Kinetic:       -187.945966
Potential:      +26.344934
External:        +0.000000
XC:             +53.557929
Entropy (-ST):   -2.093098
Local:           -2.579932
--------------------------
Free energy:   -112.716133
Extrapolated:  -111.669585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43609    1.45671
  0   288     -0.42683    1.41931
  0   289     -0.37865    1.20309
  0   290     -0.37063    1.16435

  1   287     -0.41163    1.35475
  1   288     -0.40391    1.32056
  1   289     -0.38410    1.22907
  1   290     -0.34496    1.03749


Fermi level: -0.33746

No gap

Forces in eV/Ang:
  0 Au    0.04481   -0.07632   -0.01594
  1 Pd    0.20355   -0.03394    0.08348
  2 Pd   -0.02579    0.05152    0.01008
  3 Pd   -0.02333    0.03871   -0.04833
  4 Au   -0.10673   -0.08512   -0.26106
  5 Pd   -0.05798    0.01266   -0.14958
  6 Pd   -0.15040   -0.01580    0.08246
  7 Au   -0.09426    0.07052    0.09085
  8 Pd    0.02635   -0.02378    0.03229
  9 Au    0.06691   -0.06633    0.00355
 10 Au    0.12361    0.04896   -0.07589
 11 Pd   -0.07028   -0.06846   -0.07702
 12 Pd   -0.07111    0.02098    0.05328
 13 Pd    0.11289    0.05480    0.04328
 14 Pd   -0.03061    0.02667    0.02600
 15 Pd   -0.03062    0.03148    0.09782
 16 Pd    0.06217   -0.00897    0.11565
 17 Au    0.00334   -0.02434   -0.11456
 18 Pd    0.12991    0.05286    0.16487
 19 Pd    0.12936    0.02400    0.19915
 20 Pd    0.05893   -0.01215    0.06721
 21 Pd    0.01706   -0.01268    0.04897
 22 Pd   -0.07027    0.02037   -0.02628
 23 Pd   -0.09984   -0.00791   -0.04500
 24 Pd    0.00860   -0.01096    0.00681
 25 Pd    0.05612   -0.06523   -0.02467
 26 Au   -0.04488    0.05199   -0.28321
 27 Pd   -0.09269    0.05569   -0.12439
 28 Pd    0.04540    0.08969    0.05878
 29 Pd    0.10606    0.01156   -0.05047
 30 Pd   -0.08021   -0.10714   -0.04482
 31 Au   -0.05747    0.02721    0.02712
 32 Pd   -0.00699   -0.03540    0.08954
 33 Pd   -0.03817   -0.04525    0.00649
 34 Pd    0.12996   -0.00369    0.01799
 35 Pd    0.02814   -0.04500    0.21560
 36 Pd   -0.06980    0.02545   -0.01649
 37 Pd   -0.03130    0.07085   -0.10351
 38 Au   -0.10650   -0.03421   -0.06591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.287601   -0.022979   10.057894    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136308    2.205368   10.094680    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.550520    4.030728   10.891818    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789888    1.870437   10.871169    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271096    3.676005   11.578980    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.435889    1.466032   11.642332    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975208    3.336938   12.531392    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.165721    1.092800   12.531271    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686528    2.942987   13.348102    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.920000    0.750283   13.348931    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.356944    2.558677   14.183218    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595749    0.349956   14.195466    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081983    2.219799   15.012026    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272495   -0.023110   15.009286    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802447    1.864086   15.825304    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.552767    4.029172   15.826184    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.472333    1.444134   16.650151    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.295978    3.667976   16.646255    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212107    1.113115   17.498623    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014303    3.298911   17.495692    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920833    0.735377   18.276671    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691009    2.921506   18.253807    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559469    0.376419   19.060973    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359790    2.572445   19.053912    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876193    4.374941   10.101091    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681623    6.566349   10.048056    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.391630    6.233400   10.778929    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.053306    5.840282   11.679600    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753340    5.456652   12.530307    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493059    5.117966   13.360658    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.204126    4.794122   14.168073    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.647601    6.585848   15.012614    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855925    4.379118   14.983909    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389362    6.242255   15.800274    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100448    5.862426   16.615518    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779677    5.475782   17.505232    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468326    5.129693   18.259330    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160975    4.772762   19.031784    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.950254    6.949818   19.054804    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 06:22:50  -115.291419  -1.96
iter:   2 06:23:39  -139.015992  -1.42  -1.93
iter:   3 06:24:26  -114.384878  -1.99  -1.53
iter:   4 06:25:11  -111.987269  -2.49  -2.11
iter:   5 06:25:58  -111.809162  -3.22  -2.57
iter:   6 06:26:46  -111.843168c -3.72  -2.75
iter:   7 06:27:35  -111.761602c -4.13  -2.70
iter:   8 06:28:24  -111.756641c -4.24  -3.01
iter:   9 06:29:12  -111.752343c -4.52  -3.12
iter:  10 06:30:01  -111.750528c -5.01  -3.26
iter:  11 06:30:49  -111.749244c -5.30  -3.36
iter:  12 06:31:38  -111.747987c -5.07  -3.48
iter:  13 06:32:27  -111.750127c -5.48  -3.58
iter:  14 06:33:14  -111.747950c -5.80  -3.64
iter:  15 06:34:03  -111.748029c -5.96  -3.68
iter:  16 06:34:45  -111.748162c -5.99  -3.86
iter:  17 06:35:32  -111.748270c -6.15  -4.03c
iter:  18 06:36:18  -111.748038c -6.35  -4.05c
iter:  19 06:37:04  -111.747838c -6.59  -4.26c
iter:  20 06:37:49  -111.748002c -7.12  -4.40c
iter:  21 06:38:34  -111.747784c -7.05  -4.41c
iter:  22 06:39:19  -111.747975c -7.21  -4.47c
iter:  23 06:40:04  -111.747956c -7.52c -4.72c

Converged after 23 iterations.

Dipole moment: (0.044497, 2.582011, -0.288745) |e|*Ang

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

Kinetic:       -190.942638
Potential:      +28.764095
External:        +0.000000
XC:             +54.069725
Entropy (-ST):   -2.082257
Local:           -2.598009
--------------------------
Free energy:   -112.789084
Extrapolated:  -111.747956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43991    1.44765
  0   288     -0.43642    1.43357
  0   289     -0.38239    1.19174
  0   290     -0.37245    1.14345

  1   287     -0.41845    1.35788
  1   288     -0.40815    1.31215
  1   289     -0.38816    1.21939
  1   290     -0.34969    1.03064


Fermi level: -0.34356

No gap

Forces in eV/Ang:
  0 Au    0.08208   -0.02206    0.02374
  1 Pd    0.08519   -0.09290    0.04420
  2 Pd    0.02069    0.05582    0.00371
  3 Pd   -0.00267   -0.01583    0.01178
  4 Au   -0.08527   -0.04866   -0.14686
  5 Pd    0.02094    0.01299   -0.05852
  6 Pd   -0.10157   -0.04147    0.08282
  7 Au   -0.02428    0.01277   -0.00358
  8 Pd    0.03343   -0.01856    0.02955
  9 Au   -0.03235   -0.04807   -0.02600
 10 Au   -0.00714    0.00140   -0.07805
 11 Pd    0.02391    0.01391   -0.09478
 12 Pd    0.01167   -0.04588    0.04945
 13 Pd    0.01378    0.04974    0.00400
 14 Pd   -0.03145   -0.06641   -0.00602
 15 Pd    0.04958    0.00915    0.00231
 16 Pd    0.07612    0.00266   -0.05116
 17 Au    0.00029   -0.01302   -0.07382
 18 Pd    0.10232    0.06105    0.09694
 19 Pd    0.01517    0.02019    0.12793
 20 Pd   -0.00136   -0.02490    0.04677
 21 Pd    0.01856   -0.00347    0.10107
 22 Pd   -0.02923   -0.01840    0.02618
 23 Pd   -0.04449    0.01937    0.00990
 24 Pd   -0.00295    0.04443   -0.00858
 25 Pd   -0.03549    0.01416    0.02042
 26 Au   -0.02655    0.00399   -0.15197
 27 Pd   -0.07503    0.05374   -0.04504
 28 Pd    0.01420    0.11051    0.04654
 29 Pd    0.05488    0.00858   -0.08207
 30 Pd   -0.05669   -0.05274   -0.07912
 31 Au    0.01658    0.01858    0.03565
 32 Pd    0.01078    0.00271    0.08095
 33 Pd   -0.01920   -0.04760   -0.00968
 34 Pd    0.05737   -0.02764   -0.04554
 35 Pd    0.01816    0.02346    0.12422
 36 Pd   -0.00176    0.01085    0.00874
 37 Pd   -0.05746    0.03485   -0.04100
 38 Au   -0.09212    0.00759    0.02776

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.304645   -0.033793   10.059113    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.169824    2.190108   10.110095    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.545192    4.041767   10.893506    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788260    1.877302   10.868203    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251867    3.668305   11.518462    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.427121    1.468707   11.613988    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954769    3.338285   12.548746    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.156700    1.095297   12.533880    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692164    2.941907   13.354478    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.921610    0.744313   13.345204    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.353030    2.558779   14.171958    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600049    0.347016   14.184039    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083959    2.217228   15.028064    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276003   -0.018379   15.016617    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798493    1.860500   15.829768    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.552815    4.031317   15.834022    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484182    1.439586   16.650251    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.299773    3.666102   16.635993    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.240786    1.128081   17.532055    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.029572    3.303336   17.534647    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927788    0.731374   18.289832    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694858    2.918481   18.270773    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546451    0.375990   19.060477    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344652    2.577364   19.048566    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877435    4.377527   10.106974    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680775    6.560867   10.046282    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388067    6.236500   10.721296    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033351    5.846059   11.662557    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753887    5.469184   12.540579    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506955    5.117215   13.348572    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198466    4.789451   14.153984    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.645360    6.587743   15.025767    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854613    4.374844   14.999954    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386723    6.236079   15.798016    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.119331    5.857681   16.606453    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786400    5.474312   17.546086    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462631    5.132303   18.260006    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.146683    4.782734   19.011267    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.926910    6.947788   19.052238    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 06:41:10  -113.993841  -1.89
iter:   2 06:41:55  -121.417984  -1.75  -2.03
iter:   3 06:42:40  -113.366431  -2.15  -1.78
iter:   4 06:43:26  -111.896316  -2.92  -2.18
iter:   5 06:44:11  -111.838979  -3.43  -2.74
iter:   6 06:44:56  -111.814046c -4.01  -2.80
iter:   7 06:45:42  -111.806151c -4.34  -3.00
iter:   8 06:46:26  -111.803054c -4.29  -3.10
iter:   9 06:47:11  -111.804733c -4.75  -3.22
iter:  10 06:47:57  -111.801572c -5.07  -3.19
iter:  11 06:48:43  -111.799125c -5.05  -3.34
iter:  12 06:49:28  -111.798859c -5.33  -3.60
iter:  13 06:50:15  -111.798842c -5.66  -3.62
iter:  14 06:51:01  -111.798542c -5.83  -3.79
iter:  15 06:51:48  -111.799523c -5.78  -3.88
iter:  16 06:52:34  -111.798686c -6.31  -3.86
iter:  17 06:53:22  -111.798757c -6.55  -4.02c
iter:  18 06:54:08  -111.798768c -6.78  -4.15c
iter:  19 06:54:54  -111.798566c -6.58  -4.21c
iter:  20 06:55:41  -111.798617c -7.05  -4.37c
iter:  21 06:56:27  -111.798580c -7.20  -4.49c
iter:  22 06:57:14  -111.798718c -7.22  -4.55c
iter:  23 06:58:01  -111.798665c -7.49c -4.78c

Converged after 23 iterations.

Dipole moment: (0.360340, 2.829388, -0.316460) |e|*Ang

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

Kinetic:       -194.538629
Potential:      +31.693856
External:        +0.000000
XC:             +54.675985
Entropy (-ST):   -2.066517
Local:           -2.596618
--------------------------
Free energy:   -112.831923
Extrapolated:  -111.798665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44943    1.44834
  0   288     -0.44707    1.43889
  0   289     -0.39091    1.18779
  0   290     -0.37784    1.12405

  1   287     -0.43009    1.36786
  1   288     -0.41498    1.30077
  1   289     -0.39486    1.20677
  1   290     -0.35778    1.02441


Fermi level: -0.35290

No gap

Forces in eV/Ang:
  0 Au    0.03609    0.01890   -0.00719
  1 Pd   -0.03566   -0.05606   -0.01367
  2 Pd   -0.00952    0.03042   -0.00670
  3 Pd    0.04603   -0.01346    0.06773
  4 Au    0.02390   -0.02252   -0.03600
  5 Pd    0.04798   -0.00116   -0.00663
  6 Pd    0.00499    0.00546    0.01778
  7 Au   -0.02097    0.02208    0.00182
  8 Pd   -0.05440    0.01499   -0.00566
  9 Au   -0.01276   -0.01838   -0.02134
 10 Au    0.02700    0.00968   -0.07171
 11 Pd   -0.00402    0.02531   -0.08531
 12 Pd    0.01043   -0.04504    0.01692
 13 Pd   -0.00141    0.01949   -0.02742
 14 Pd    0.02777   -0.06235    0.01608
 15 Pd    0.03592   -0.02231   -0.01956
 16 Pd    0.01999    0.00132   -0.06019
 17 Au    0.00498   -0.02024   -0.04622
 18 Pd   -0.00373    0.02719    0.03990
 19 Pd   -0.03341    0.02090    0.03668
 20 Pd   -0.01723   -0.00873    0.03172
 21 Pd    0.01067   -0.00960    0.03985
 22 Pd    0.03084   -0.01799    0.00182
 23 Pd    0.01658    0.01339    0.02234
 24 Pd   -0.02226    0.02319    0.04039
 25 Pd   -0.03362    0.03294    0.02533
 26 Au    0.00063   -0.00663   -0.02510
 27 Pd   -0.03117   -0.01074    0.01826
 28 Pd   -0.04571    0.00503    0.04769
 29 Pd   -0.00412    0.03334   -0.07497
 30 Pd   -0.02213   -0.01889   -0.05521
 31 Au    0.02853   -0.03849    0.02630
 32 Pd    0.03863    0.01139    0.03882
 33 Pd    0.04267   -0.01007   -0.03552
 34 Pd   -0.01123    0.00030   -0.02586
 35 Pd   -0.00806    0.04978    0.01846
 36 Pd    0.03492   -0.01654    0.01817
 37 Pd   -0.05155   -0.00374    0.02341
 38 Au   -0.06471    0.03858    0.05714

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.312758   -0.034961   10.057846    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.175569    2.180518   10.112864    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541450    4.047957   10.893206    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793320    1.878668   10.874908    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250118    3.663797   11.496174    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.429100    1.469171   11.604338    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950472    3.340521   12.554922    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151169    1.098943   12.535669    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686550    2.943781   13.355281    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.921947    0.741003   13.342089    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.356034    2.560279   14.161089    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599864    0.348306   14.171915    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085122    2.212269   15.034473    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277333   -0.015472   15.015871    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801303    1.853694   15.833602    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.555626    4.029222   15.834813    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488835    1.438077   16.645082    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.301683    3.663194   16.628238    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247871    1.135056   17.546509    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.030992    3.306976   17.549887    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928427    0.729591   18.297263    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697045    2.916294   18.278797    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546260    0.374290   19.059605    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.342240    2.580065   19.048942    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875248    4.379902   10.114240    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677729    6.562252   10.048058    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.387427    6.236944   10.701335    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024352    5.845477   11.659567    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748306    5.471396   12.548957    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510223    5.120900   13.337301    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194961    4.786392   14.144423    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.647275    6.583266   15.032594    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858578    4.374501   15.008383    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391412    6.233845   15.793192    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.123485    5.856895   16.601636    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787328    5.478990   17.559933    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464623    5.130990   18.262118    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136963    4.785080   19.007754    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.913036    6.951426   19.057195    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 06:59:12  -112.038504  -2.68
iter:   2 06:59:59  -112.537955  -2.85  -2.50
iter:   3 07:00:46  -112.202967  -3.11  -2.34
iter:   4 07:01:35  -111.825022  -3.76  -2.39
iter:   5 07:02:23  -111.816664  -4.52  -3.16
iter:   6 07:03:10  -111.814779c -4.98  -3.30
iter:   7 07:03:58  -111.812656c -4.87  -3.41
iter:   8 07:04:45  -111.812420c -5.41  -3.58
iter:   9 07:05:34  -111.811819c -5.57  -3.68
iter:  10 07:06:21  -111.813264c -5.62  -3.72
iter:  11 07:07:09  -111.811982c -6.17  -3.83
iter:  12 07:07:55  -111.812209c -6.44  -4.02c
iter:  13 07:08:44  -111.812106c -6.43  -4.10c
iter:  14 07:09:30  -111.812087c -6.58  -4.32c
iter:  15 07:10:19  -111.812097c -6.95  -4.47c
iter:  16 07:11:04  -111.812001c -7.22  -4.53c
iter:  17 07:11:52  -111.812118c -7.51c -4.58c

Converged after 17 iterations.

Dipole moment: (0.485491, 2.606817, -0.292181) |e|*Ang

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

Kinetic:       -195.725163
Potential:      +32.639675
External:        +0.000000
XC:             +54.894253
Entropy (-ST):   -2.061224
Local:           -2.590272
--------------------------
Free energy:   -112.842730
Extrapolated:  -111.812118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45394    1.45006
  0   288     -0.45022    1.43508
  0   289     -0.39555    1.19045
  0   290     -0.38128    1.12086

  1   287     -0.43484    1.37071
  1   288     -0.41775    1.29480
  1   289     -0.39838    1.20405
  1   290     -0.36230    1.02657


Fermi level: -0.35699

No gap

Forces in eV/Ang:
  0 Au    0.00366    0.01996   -0.00180
  1 Pd   -0.02477   -0.01910   -0.01965
  2 Pd   -0.00450    0.00964    0.00090
  3 Pd    0.01623    0.00520    0.04153
  4 Au    0.02474    0.00289   -0.01250
  5 Pd    0.03776    0.00281    0.00746
  6 Pd    0.01353   -0.01741   -0.00356
  7 Au    0.01926   -0.00979   -0.01010
  8 Pd   -0.01218    0.01515    0.00794
  9 Au   -0.03914   -0.00418    0.00608
 10 Au   -0.02515    0.02882   -0.04155
 11 Pd    0.00668    0.03498   -0.04703
 12 Pd    0.04154   -0.03109    0.00672
 13 Pd   -0.01313   -0.00237   -0.00854
 14 Pd    0.01142   -0.03041    0.01979
 15 Pd    0.03215   -0.02389   -0.01365
 16 Pd    0.00600    0.00952   -0.04426
 17 Au    0.00360   -0.00460   -0.00909
 18 Pd   -0.03068   -0.00379    0.00620
 19 Pd   -0.02398    0.01326   -0.00454
 20 Pd   -0.00120   -0.00518    0.01039
 21 Pd    0.00067    0.00005   -0.00195
 22 Pd    0.01575   -0.00209   -0.01708
 23 Pd    0.02492    0.01374    0.00989
 24 Pd   -0.02766   -0.00307    0.03758
 25 Pd   -0.01720    0.02237    0.03619
 26 Au    0.00882   -0.01605    0.00557
 27 Pd    0.00734   -0.00332    0.01112
 28 Pd   -0.03296    0.00704    0.02251
 29 Pd   -0.02265    0.00372   -0.04369
 30 Pd    0.01093    0.00614   -0.01441
 31 Au    0.02614   -0.01656    0.02012
 32 Pd    0.00251   -0.01041    0.03754
 33 Pd    0.03122   -0.00487   -0.02215
 34 Pd   -0.02033    0.00290    0.00082
 35 Pd   -0.01063    0.03029   -0.00465
 36 Pd    0.01950   -0.01625   -0.00685
 37 Pd   -0.02952   -0.01929    0.02641
 38 Au   -0.03657    0.02330    0.04258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.316204   -0.033036   10.057018    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.175468    2.174406   10.111535    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.539377    4.051777   10.893330    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797118    1.880208   10.882753    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.252329    3.662033   11.485097    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.434825    1.469840   11.601118    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949804    3.338491   12.557038    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151430    1.099300   12.535586    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683183    2.946404   13.356986    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.916871    0.738739   13.342060    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.354445    2.565497   14.150820    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600107    0.353273   14.160426    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090973    2.206298   15.037921    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276857   -0.014411   15.014740    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803620    1.847300   15.837980    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560996    4.025298   15.833926    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491724    1.438950   16.637974    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.302836    3.661370   16.623403    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.246640    1.137124   17.553396    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.029032    3.310302   17.555723    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928976    0.728164   18.301727    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697978    2.915503   18.281420    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547939    0.373639   19.056544    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344308    2.582860   19.050128    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870524    4.380077   10.122158    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674750    6.565419   10.053767    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388128    6.235179   10.693454    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021819    5.845296   11.659180    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742072    5.473921   12.555456    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508827    5.122732   13.326833    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194746    4.785347   14.138909    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651227    6.579637   15.037931    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860145    4.372533   15.017389    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397185    6.232021   15.788450    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122916    5.857068   16.600453    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786276    5.484547   17.565459    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467516    5.128389   18.261610    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.129281    4.783578   19.009686    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.902326    6.955722   19.064473    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 07:13:02  -112.183398  -2.92
iter:   2 07:13:49  -118.272266  -2.26  -2.39
iter:   3 07:14:35  -112.160069  -2.75  -1.85
iter:   4 07:15:23  -111.848998  -3.46  -2.54
iter:   5 07:16:08  -111.822927  -4.19  -3.04
iter:   6 07:16:55  -111.822290c -4.94  -3.37
iter:   7 07:17:39  -111.818883c -4.98  -3.44
iter:   8 07:18:28  -111.818650c -5.43  -3.65
iter:   9 07:19:20  -111.818866c -5.83  -3.79
iter:  10 07:20:11  -111.818343c -5.96  -3.95
iter:  11 07:21:01  -111.818979c -6.29  -4.12c
iter:  12 07:21:56  -111.818578c -6.60  -4.04c
iter:  13 07:22:39  -111.818534c -6.72  -4.24c
iter:  14 07:23:33  -111.818549c -7.01  -4.41c
iter:  15 07:24:28  -111.818429c -7.15  -4.47c
iter:  16 07:25:15  -111.818451c -7.26  -4.51c
iter:  17 07:26:00  -111.818420c -7.55c -4.65c

Converged after 17 iterations.

Dipole moment: (0.387657, 2.244937, -0.249988) |e|*Ang

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

Kinetic:       -196.147196
Potential:      +32.978621
External:        +0.000000
XC:             +54.965728
Entropy (-ST):   -2.060143
Local:           -2.585502
--------------------------
Free energy:   -112.848491
Extrapolated:  -111.818420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45514    1.44926
  0   288     -0.45054    1.43072
  0   289     -0.39760    1.19361
  0   290     -0.38213    1.11819

  1   287     -0.43626    1.37084
  1   288     -0.41831    1.29097
  1   289     -0.39971    1.20374
  1   290     -0.36432    1.02969


Fermi level: -0.35838

No gap

Forces in eV/Ang:
  0 Au   -0.01238    0.00305   -0.00831
  1 Pd    0.00269    0.00312   -0.02083
  2 Pd   -0.00568   -0.00337   -0.00079
  3 Pd   -0.00272    0.00291    0.01318
  4 Au    0.01924    0.01635   -0.00497
  5 Pd    0.00150    0.00370   -0.00323
  6 Pd    0.00842   -0.00397    0.00325
  7 Au    0.00418   -0.00301    0.00227
  8 Pd   -0.01352    0.00750    0.01137
  9 Au    0.00163    0.00353    0.02434
 10 Au    0.00864    0.01228   -0.01114
 11 Pd   -0.00268    0.00653   -0.01004
 12 Pd   -0.00031   -0.00093    0.00508
 13 Pd   -0.00977   -0.00062    0.00457
 14 Pd    0.00781   -0.00030    0.00555
 15 Pd    0.00012   -0.00177   -0.00644
 16 Pd    0.00075    0.00524   -0.01733
 17 Au    0.01899   -0.00599   -0.00363
 18 Pd   -0.01722   -0.01886   -0.01083
 19 Pd   -0.00615   -0.00346   -0.01023
 20 Pd    0.00268    0.00152   -0.00350
 21 Pd   -0.00231    0.00694   -0.02222
 22 Pd    0.00239    0.00576   -0.02831
 23 Pd    0.00787    0.00092   -0.00765
 24 Pd   -0.01656   -0.00368    0.01601
 25 Pd    0.00078   -0.00464    0.01781
 26 Au    0.01006    0.00208    0.01255
 27 Pd    0.01300   -0.00210    0.00012
 28 Pd   -0.01676   -0.02004    0.01744
 29 Pd   -0.00677    0.00975   -0.00760
 30 Pd    0.01766    0.01450   -0.00203
 31 Au    0.00173   -0.01810    0.01694
 32 Pd   -0.00670   -0.00916    0.01166
 33 Pd    0.01369   -0.00095   -0.02770
 34 Pd   -0.01003    0.00702    0.02265
 35 Pd   -0.00697    0.00467   -0.00538
 36 Pd   -0.00587   -0.00419   -0.02414
 37 Pd    0.00037   -0.00945    0.00919
 38 Au   -0.01341    0.00131    0.01905

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.222    19.221   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     94.761    94.761   1.4% ||
Hamiltonian:                                16.231     0.119   0.0% |
 Atomic:                                     5.585     4.585   0.1% |
  XC Correction:                             1.000     1.000   0.0% |
 Calculate atomic Hamiltonians:              6.215     6.215   0.1% |
 Communicate:                                0.206     0.206   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 4.049     4.049   0.1% |
LCAO initialization:                        61.781     0.399   0.0% |
 LCAO eigensolver:                           4.387     0.002   0.0% |
  Calculate projections:                     0.026     0.026   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.420     0.420   0.0% |
  Orbital Layouts:                           0.256     0.256   0.0% |
  Potential matrix:                          3.633     3.633   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              55.931    55.931   0.8% |
 Set positions (LCAO WFS):                   1.063     0.221   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.552     0.552   0.0% |
  ST tci:                                    0.226     0.226   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.523     0.523   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                6550.945   525.221   7.8% |--|
 Davidson:                                5172.735  1088.860  16.1% |-----|
  Apply H:                                 549.693   537.244   7.9% |--|
   HMM T:                                   12.449    12.449   0.2% |
  Subspace diag:                           883.449     0.042   0.0% |
   calc_h_matrix:                          652.305   122.337   1.8% ||
    Apply H:                               529.968   517.009   7.6% |--|
     HMM T:                                 12.959    12.959   0.2% |
   diagonalize:                             27.358    27.358   0.4% |
   rotate_psi:                             203.743   203.743   3.0% ||
  calc. matrices:                         1876.818   812.938  12.0% |----|
   Apply H:                               1063.879  1038.579  15.3% |-----|
    HMM T:                                  25.300    25.300   0.4% |
  diagonalize:                             386.754   386.754   5.7% |-|
  rotate_psi:                              387.162   387.162   5.7% |-|
 Density:                                  524.217     0.008   0.0% |
  Atomic density matrices:                   2.173     2.173   0.0% |
  Mix:                                     212.347   212.347   3.1% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          309.578   309.570   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              311.268     2.039   0.0% |
  Atomic:                                   52.734    29.662   0.4% |
   XC Correction:                           23.072    23.072   0.3% |
  Calculate atomic Hamiltonians:           160.520   160.520   2.4% ||
  Communicate:                               2.701     2.701   0.0% |
  Poisson:                                   1.145     1.145   0.0% |
  XC 3D grid:                               92.129    92.129   1.4% ||
 Orthonormalize:                            17.504     0.003   0.0% |
  calc_s_matrix:                             2.300     2.300   0.0% |
  inverse-cholesky:                          0.518     0.518   0.0% |
  projections:                              10.316    10.316   0.2% |
  rotate_psi_s:                              4.366     4.366   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.452    32.452   0.5% |
-------------------------------------------------------------------
Total:                                              6775.952 100.0%

Memory usage: 966.84 MiB
Date: Mon Mar 27 07:26:16 2023
