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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 03:30:24 2023
Arch:   x86_64
Pid:    76608
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: 174.93 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             Au             Pd       
                PPd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Pd             Pd          
              Au      Pd    PAu                
        Pd             Pd             Au       
                PPd    Pd       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 Pd     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 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     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 Au     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 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     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 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 03:31:57  -144.440928
iter:   2 03:32:32  -135.660089  -1.32  -1.20
iter:   3 03:33:07  -150.575819  -1.38  -1.26
iter:   4 03:33:40  -128.090006  -1.37  -1.21
iter:   5 03:34:14  -119.934177  -0.70  -1.35
iter:   6 03:34:48  -115.663557  -1.81  -1.69
iter:   7 03:35:22  -113.861708  -2.19  -1.78
iter:   8 03:35:56  -114.043108  -1.90  -1.84
iter:   9 03:36:30  -112.226117  -2.49  -1.91
iter:  10 03:37:05  -112.021761  -2.70  -2.03
iter:  11 03:37:38  -111.773325  -2.94  -2.08
iter:  12 03:38:12  -111.664003  -3.31  -2.18
iter:  13 03:38:46  -111.674009c -3.17  -2.24
iter:  14 03:39:20  -111.706402c -3.07  -2.34
iter:  15 03:39:55  -111.530115c -3.37  -2.43
iter:  16 03:40:29  -111.477026c -3.64  -2.55
iter:  17 03:41:03  -111.435770c -3.86  -2.78
iter:  18 03:41:37  -111.425709c -4.14  -2.89
iter:  19 03:42:12  -111.424818c -4.37  -3.08
iter:  20 03:42:46  -111.427229c -4.61  -3.17
iter:  21 03:43:21  -111.422228c -5.01  -3.13
iter:  22 03:43:57  -111.422874c -4.89  -3.36
iter:  23 03:44:31  -111.421922c -5.34  -3.42
iter:  24 03:45:05  -111.421941c -5.74  -3.54
iter:  25 03:45:39  -111.421873c -6.01  -3.66
iter:  26 03:46:13  -111.421969c -6.10  -3.75
iter:  27 03:46:48  -111.422008c -6.10  -3.73
iter:  28 03:47:22  -111.421911c -6.47  -3.83
iter:  29 03:47:57  -111.421861c -6.41  -3.93
iter:  30 03:48:31  -111.421921c -6.36  -4.01c
iter:  31 03:49:06  -111.421832c -6.73  -4.13c
iter:  32 03:49:40  -111.421756c -6.86  -4.28c
iter:  33 03:50:14  -111.421907c -7.11  -4.34c
iter:  34 03:50:48  -111.421730c -6.92  -4.20c
iter:  35 03:51:23  -111.421685c -7.53c -4.56c

Converged after 35 iterations.

Dipole moment: (1.523151, -0.490261, 0.064229) |e|*Ang

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

Kinetic:       -178.425692
Potential:      +18.145778
External:        +0.000000
XC:             +52.505642
Entropy (-ST):   -2.093773
Local:           -2.600526
--------------------------
Free energy:   -112.468571
Extrapolated:  -111.421685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44185    1.47348
  0   288     -0.41126    1.34660
  0   289     -0.40202    1.30534
  0   290     -0.36630    1.13594

  1   287     -0.42654    1.41198
  1   288     -0.39253    1.26168
  1   289     -0.37312    1.16923
  1   290     -0.34990    1.05473


Fermi level: -0.33894

No gap

Forces in eV/Ang:
  0 Au   -0.12076    0.06210    0.09187
  1 Pd    0.04752    0.11089    0.22314
  2 Pd    0.13510    0.00538   -0.02185
  3 Pd    0.09613    0.04582   -0.15886
  4 Pd   -0.13117    0.09602   -0.39979
  5 Pd   -0.02870   -0.03105   -0.56022
  6 Au   -0.33706   -0.00520   -0.38798
  7 Pd   -0.11220    0.04976    0.08373
  8 Au    0.10316    0.08019   -0.23200
  9 Pd   -0.11631   -0.22645    0.20777
 10 Au    0.34136    0.14030    0.09126
 11 Au   -0.05759   -0.43292    0.09046
 12 Pd   -0.00787   -0.20026    0.06033
 13 Pd    0.10806   -0.08588   -0.07939
 14 Pd   -0.11309   -0.12711    0.36741
 15 Pd    0.07777    0.18821    0.29920
 16 Pd   -0.14177    0.07250    0.21676
 17 Pd    0.03632    0.18231    0.15892
 18 Au    0.29179    0.28049    0.29756
 19 Pd    0.08314    0.02786    0.31311
 20 Pd    0.25928   -0.05008   -0.00044
 21 Pd    0.01414   -0.08871   -0.11044
 22 Pd   -0.20497    0.00900   -0.13446
 23 Pd   -0.10955    0.21747   -0.17999
 24 Pd   -0.02566   -0.15849    0.11114
 25 Au    0.36064   -0.16590   -0.34488
 26 Pd   -0.00328   -0.10365   -0.07197
 27 Pd   -0.19965   -0.10249   -0.30133
 28 Pd    0.02280    0.24652    0.02582
 29 Pd    0.01321    0.15719   -0.01370
 30 Pd   -0.06708    0.13356    0.12901
 31 Pd    0.20541    0.09123   -0.13679
 32 Au   -0.07741    0.20588    0.29794
 33 Pd   -0.08671   -0.02469    0.11060
 34 Pd   -0.19292   -0.21152    0.02613
 35 Pd    0.22319   -0.14968    0.36337
 36 Pd    0.02452   -0.07491   -0.11410
 37 Pd   -0.14285   -0.03549   -0.38307
 38 Au   -0.16447   -0.13202    0.04376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.267573    0.006210   10.078201    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079233    2.209301   10.091328    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600910    4.030593   10.886054    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802181    1.836425   10.872353    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266532    3.673288   11.667485    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481947    1.462369   11.651442    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.938192    3.296798   12.487892    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165845    1.104082   12.535062    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.700300    2.938969   13.322715    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883521    0.710093   13.366692    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.416369    2.578611   14.174267    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.581641    0.323077   14.174186    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073695    2.178186   14.990399    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290455   -0.008588   14.976427    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781259    1.819132   15.840331    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595177    4.048876   15.833511    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.470640    1.472725   16.644492    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283281    3.681918   16.638708    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.206244    1.127155   17.471797    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980211    3.300104   17.473352    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921079    0.727729   18.261222    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691397    2.922078   18.250222    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566903    0.367269   19.067046    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371277    2.586328   19.062492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866748    4.380575   10.080128    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.700211    6.578046   10.034526    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381905    6.217902   10.881042    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054517    5.851649   11.677331    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769010    5.520182   12.529272    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486137    5.144881   13.344545    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170357    4.776148   14.178041    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.684687    6.603759   14.970687    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.861573    4.417012   15.014159    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373561    6.225799   15.814651    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.055190    5.840747   16.625428    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789049    5.480562   17.478379    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487268    5.121670   18.249856    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.162780    4.759243   19.042185    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.955451    6.947803   19.084868    ( 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 03:52:15  -121.895819  -1.46
iter:   2 03:52:50  -172.050926  -0.96  -1.71
iter:   3 03:53:25  -116.702750  -1.56  -1.32
iter:   4 03:53:59  -112.499500  -2.13  -1.97
iter:   5 03:54:34  -111.932580  -2.78  -2.30
iter:   6 03:55:08  -112.044430  -3.10  -2.43
iter:   7 03:55:43  -111.694365  -3.23  -2.37
iter:   8 03:56:18  -111.668251  -4.03  -2.68
iter:   9 03:56:52  -111.649824c -3.67  -2.78
iter:  10 03:57:27  -111.644986c -4.17  -2.93
iter:  11 03:58:01  -111.642628c -4.70  -3.02
iter:  12 03:58:36  -111.639330c -4.55  -3.10
iter:  13 03:59:10  -111.659637c -4.82  -3.24
iter:  14 03:59:44  -111.639459c -4.56  -2.98
iter:  15 04:00:18  -111.638424c -5.32  -3.37
iter:  16 04:00:53  -111.637508c -5.24  -3.52
iter:  17 04:01:27  -111.637364c -5.42  -3.77
iter:  18 04:02:01  -111.637283c -5.95  -3.89
iter:  19 04:02:35  -111.637661c -6.15  -3.93
iter:  20 04:03:10  -111.637328c -6.28  -3.74
iter:  21 04:03:46  -111.637192c -6.41  -3.99
iter:  22 04:04:18  -111.637232c -6.59  -4.13c
iter:  23 04:04:53  -111.637220c -6.87  -4.23c
iter:  24 04:05:29  -111.637221c -6.76  -4.29c
iter:  25 04:06:02  -111.637295c -6.88  -4.42c
iter:  26 04:06:36  -111.637224c -7.19  -4.28c
iter:  27 04:07:10  -111.637215c -7.47c -4.54c

Converged after 27 iterations.

Dipole moment: (-0.797748, 0.068561, 0.004823) |e|*Ang

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

Kinetic:       -186.409213
Potential:      +25.099310
External:        +0.000000
XC:             +53.324815
Entropy (-ST):   -2.090398
Local:           -2.606928
--------------------------
Free energy:   -112.682414
Extrapolated:  -111.637215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44972    1.47991
  0   288     -0.41757    1.34708
  0   289     -0.40291    1.28104
  0   290     -0.36779    1.11270

  1   287     -0.42440    1.37672
  1   288     -0.39391    1.23909
  1   289     -0.37512    1.14875
  1   290     -0.35854    1.06683


Fermi level: -0.34515

No gap

Forces in eV/Ang:
  0 Au    0.08348    0.01308    0.04882
  1 Pd   -0.01613   -0.06659    0.02998
  2 Pd    0.04952    0.01850   -0.06075
  3 Pd    0.04657   -0.02733   -0.04504
  4 Pd   -0.17049    0.02994   -0.22608
  5 Pd   -0.06887    0.00429   -0.18202
  6 Au   -0.00222    0.04643    0.20472
  7 Pd   -0.06909   -0.05989   -0.05725
  8 Au   -0.01785   -0.07167    0.10723
  9 Pd    0.00851    0.10343   -0.04085
 10 Au   -0.10750   -0.01781   -0.00511
 11 Au    0.09397    0.20442   -0.04300
 12 Pd    0.11059    0.03946    0.04491
 13 Pd   -0.02087    0.01803    0.07478
 14 Pd    0.01735    0.08921   -0.02690
 15 Pd   -0.02301   -0.00784   -0.04779
 16 Pd    0.07158   -0.01822   -0.03659
 17 Pd    0.04153   -0.03474   -0.02874
 18 Au    0.09274   -0.02961    0.20409
 19 Pd    0.09804    0.04859    0.22717
 20 Pd    0.08102   -0.07561    0.09136
 21 Pd   -0.01946   -0.02677    0.04630
 22 Pd   -0.05975    0.02154   -0.01027
 23 Pd   -0.08349    0.05426   -0.03982
 24 Pd    0.07521    0.02087    0.01972
 25 Au    0.08548   -0.05407   -0.20894
 26 Pd    0.00707    0.01725   -0.09755
 27 Pd   -0.11567   -0.01991   -0.17298
 28 Pd   -0.08112    0.01025   -0.04209
 29 Pd   -0.03404   -0.10675    0.01953
 30 Pd    0.07215   -0.05421    0.01164
 31 Pd   -0.00459   -0.03153    0.10924
 32 Au    0.05464   -0.09716    0.00193
 33 Pd   -0.01284   -0.02044    0.03848
 34 Pd    0.04837    0.10016    0.01344
 35 Pd    0.06443    0.04856    0.24061
 36 Pd   -0.01717    0.00497    0.04931
 37 Pd   -0.09718   -0.00278   -0.13441
 38 Au   -0.17989   -0.06814   -0.05908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.273864    0.009171   10.085840    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078607    2.204638   10.100083    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.609681    4.032771   10.878803    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809675    1.834519   10.863499    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244476    3.678940   11.632733    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473630    1.462086   11.617654    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.929731    3.301808   12.501081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155468    1.098669   12.530770    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.700840    2.932996   13.328921    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881627    0.716014   13.367237    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.412798    2.580060   14.175926    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.590631    0.335137   14.171635    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085736    2.177669   14.996836    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290780   -0.008687   14.982764    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780421    1.825901   15.846310    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594527    4.052596   15.835517    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475101    1.472476   16.645727    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288760    3.682518   16.639402    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.223614    1.130716   17.501624    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993082    3.306157   17.506111    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.936361    0.718145   18.271316    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689589    2.916955   18.252652    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555299    0.369870   19.062633    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359371    2.597630   19.053701    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874441    4.379020   10.085018    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.718457    6.568022   10.003009    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382608    6.217284   10.868497    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.036857    5.846949   11.650854    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760593    5.527324   12.525245    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482694    5.136904   13.346371    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176702    4.773407   14.182473    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.689186    6.602495   14.979436    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.865730    4.411283   15.021635    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370027    6.222936   15.821603    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.055838    5.846671   16.627552    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801616    5.482285   17.513850    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485967    5.120394   18.252530    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.148549    4.758070   19.017981    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.931544    6.937048   19.079400    ( 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 04:08:03  -115.040400  -1.96
iter:   2 04:08:36  -137.331988  -1.45  -1.95
iter:   3 04:09:10  -113.646047  -1.97  -1.54
iter:   4 04:09:45  -111.979118  -2.57  -2.19
iter:   5 04:10:18  -111.778418  -3.28  -2.56
iter:   6 04:10:51  -111.800414c -3.88  -2.73
iter:   7 04:11:25  -111.725085c -3.97  -2.73
iter:   8 04:12:00  -111.720085c -4.42  -3.02
iter:   9 04:12:34  -111.716274c -4.51  -3.08
iter:  10 04:13:08  -111.713785c -4.91  -3.20
iter:  11 04:13:42  -111.712798c -5.29  -3.32
iter:  12 04:14:16  -111.711739c -5.04  -3.40
iter:  13 04:14:51  -111.711687c -5.51  -3.55
iter:  14 04:15:24  -111.711439c -5.77  -3.69
iter:  15 04:15:56  -111.711132c -5.84  -3.65
iter:  16 04:16:31  -111.710896c -5.91  -3.86
iter:  17 04:17:07  -111.710926c -6.30  -4.07c
iter:  18 04:17:47  -111.710754c -6.51  -4.11c
iter:  19 04:18:27  -111.710671c -6.61  -4.24c
iter:  20 04:19:05  -111.710697c -7.02  -4.35c
iter:  21 04:19:47  -111.710666c -7.14  -4.39c
iter:  22 04:20:32  -111.710715c -7.31  -4.55c
iter:  23 04:21:19  -111.710733c -7.50c -4.72c

Converged after 23 iterations.

Dipole moment: (-1.229972, 0.187074, -0.006836) |e|*Ang

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

Kinetic:       -190.128450
Potential:      +28.164480
External:        +0.000000
XC:             +53.889165
Entropy (-ST):   -2.080222
Local:           -2.595817
--------------------------
Free energy:   -112.750844
Extrapolated:  -111.710733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45568    1.47984
  0   288     -0.42195    1.34005
  0   289     -0.40587    1.26713
  0   290     -0.37262    1.10712

  1   287     -0.42808    1.36686
  1   288     -0.39589    1.22021
  1   289     -0.37754    1.13132
  1   290     -0.36389    1.06379


Fermi level: -0.35112

No gap

Forces in eV/Ang:
  0 Au    0.11224   -0.01866   -0.04118
  1 Pd    0.02550   -0.03855    0.04188
  2 Pd   -0.04858    0.01186   -0.02919
  3 Pd   -0.02402    0.00732    0.00888
  4 Pd   -0.04151   -0.04059   -0.08042
  5 Pd   -0.05402    0.02906   -0.07050
  6 Au   -0.00830    0.02210    0.08015
  7 Pd   -0.03175   -0.00410   -0.01369
  8 Au   -0.03978   -0.00889   -0.01249
  9 Pd    0.01060    0.01370   -0.08827
 10 Au    0.00417   -0.01334   -0.07387
 11 Au    0.01712    0.03769   -0.05229
 12 Pd   -0.00499    0.00469    0.09203
 13 Pd    0.01467    0.02532    0.06800
 14 Pd    0.03408    0.02027   -0.00907
 15 Pd   -0.01857   -0.02826   -0.01229
 16 Pd    0.07937   -0.01597   -0.03633
 17 Pd    0.04725   -0.09332   -0.09231
 18 Au    0.06438   -0.01030    0.08944
 19 Pd    0.06623    0.04054    0.12825
 20 Pd    0.00239   -0.02565    0.07449
 21 Pd   -0.00397   -0.00081    0.05498
 22 Pd   -0.00037    0.02776    0.02642
 23 Pd   -0.05897   -0.01441   -0.00002
 24 Pd    0.05968    0.00696    0.03030
 25 Au    0.01809   -0.01119   -0.09673
 26 Pd   -0.02077    0.05791   -0.03963
 27 Pd   -0.07855   -0.03176   -0.04644
 28 Pd   -0.02651   -0.01434   -0.04383
 29 Pd    0.01726    0.01253   -0.01549
 30 Pd   -0.00905    0.00039   -0.04845
 31 Pd   -0.04872   -0.02748    0.09296
 32 Au    0.05633    0.00087    0.07452
 33 Pd    0.04551   -0.00589   -0.06619
 34 Pd    0.10054    0.06817   -0.05204
 35 Pd    0.00367    0.03480    0.11908
 36 Pd   -0.02708    0.00157    0.05768
 37 Pd   -0.07867    0.00016   -0.00634
 38 Au   -0.15304   -0.02058    0.00057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.293314    0.008375   10.083880    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083267    2.197915   10.114345    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607674    4.035781   10.870415    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810544    1.835584   10.858556    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.225761    3.676254   11.597782    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460567    1.466272   11.582290    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.919377    3.307607   12.514187    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143867    1.096346   12.527891    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696116    2.930104   13.326045    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880733    0.717418   13.356136    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.417167    2.580676   14.165896    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.596576    0.340045   14.163272    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090166    2.175116   15.015818    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295014   -0.005884   14.995578    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783919    1.830301   15.853162    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592378    4.052505   15.839010    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487990    1.470853   16.643639    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299558    3.670215   16.626947    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.246491    1.134942   17.534284    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011033    3.315975   17.546720    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.947582    0.708864   18.288098    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688346    2.913164   18.261096    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546890    0.375748   19.062942    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.342640    2.603660   19.046992    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887320    4.377024   10.093915    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.735157    6.559139    9.967660    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379445    6.224956   10.855251    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012937    5.838030   11.626720    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752816    5.531957   12.516619    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484207    5.137841   13.344420    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177004    4.774312   14.178456    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.686335    6.598810   14.996557    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.875679    4.412051   15.041865    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374614    6.220305   15.815499    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.069726    5.857287   16.620321    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.811279    5.486480   17.554933    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481300    5.118926   18.261471    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127017    4.757025   19.000213    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.893096    6.926815   19.077729    ( 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 04:22:38  -113.987950  -1.89
iter:   2 04:23:33  -117.532303  -1.85  -2.02
iter:   3 04:24:27  -114.280089  -2.18  -1.90
iter:   4 04:25:15  -111.866163  -3.00  -2.07
iter:   5 04:26:05  -111.785967  -3.44  -2.74
iter:   6 04:26:58  -111.773347c -3.95  -2.84
iter:   7 04:27:38  -111.767482c -4.42  -2.97
iter:   8 04:28:28  -111.763166c -4.37  -3.07
iter:   9 04:29:19  -111.758917c -4.83  -3.15
iter:  10 04:30:00  -111.759212c -5.23  -3.30
iter:  11 04:30:54  -111.756765c -4.96  -3.30
iter:  12 04:31:33  -111.756497c -5.29  -3.60
iter:  13 04:32:27  -111.756645c -5.69  -3.68
iter:  14 04:33:11  -111.756411c -5.90  -3.80
iter:  15 04:33:50  -111.756543c -5.88  -3.86
iter:  16 04:34:40  -111.756371c -6.09  -3.91
iter:  17 04:35:29  -111.756176c -6.43  -4.04c
iter:  18 04:36:10  -111.756131c -6.74  -4.11c
iter:  19 04:36:55  -111.756000c -6.57  -4.21c
iter:  20 04:37:49  -111.756042c -6.99  -4.38c
iter:  21 04:38:30  -111.756025c -7.18  -4.44c
iter:  22 04:39:21  -111.756071c -7.31  -4.56c
iter:  23 04:39:59  -111.756103c -7.48c -4.73c

Converged after 23 iterations.

Dipole moment: (-1.102656, 0.482447, -0.039876) |e|*Ang

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

Kinetic:       -193.746472
Potential:      +31.128945
External:        +0.000000
XC:             +54.492844
Entropy (-ST):   -2.066630
Local:           -2.598105
--------------------------
Free energy:   -112.789417
Extrapolated:  -111.756103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46583    1.48558
  0   288     -0.43015    1.33803
  0   289     -0.41147    1.25285
  0   290     -0.38077    1.10456

  1   287     -0.43462    1.35766
  1   288     -0.39981    1.19754
  1   289     -0.38274    1.11429
  1   290     -0.37096    1.05585


Fermi level: -0.35978

No gap

Forces in eV/Ang:
  0 Au    0.07137   -0.03520   -0.05284
  1 Pd    0.05108    0.00349    0.00467
  2 Pd   -0.06813    0.01787   -0.00910
  3 Pd   -0.07138    0.02387    0.01125
  4 Pd    0.03295   -0.05137    0.01303
  5 Pd    0.01484   -0.00595    0.00894
  6 Au   -0.00415    0.00632    0.05517
  7 Pd    0.00755   -0.01180    0.02055
  8 Au   -0.01412    0.04520   -0.01576
  9 Pd   -0.03945   -0.02163   -0.02765
 10 Au   -0.02355   -0.00477   -0.09943
 11 Au    0.00016    0.02191   -0.05162
 12 Pd    0.01234    0.00014    0.03660
 13 Pd    0.02256    0.00835   -0.01661
 14 Pd    0.01939   -0.04955   -0.01250
 15 Pd    0.04157   -0.03962    0.00016
 16 Pd    0.03670   -0.00249   -0.04276
 17 Pd    0.02690   -0.02549   -0.04660
 18 Au    0.00732    0.01643    0.05063
 19 Pd    0.00756    0.02579    0.03283
 20 Pd   -0.01938    0.01087    0.02936
 21 Pd    0.01322    0.01069    0.04270
 22 Pd    0.01194   -0.00456    0.00609
 23 Pd   -0.00408   -0.04466    0.02110
 24 Pd    0.00346   -0.00334    0.00793
 25 Au   -0.03344    0.01419   -0.01065
 26 Pd   -0.03278    0.03290   -0.01815
 27 Pd    0.01359    0.00281    0.01833
 28 Pd    0.00035   -0.00368    0.01400
 29 Pd   -0.01663    0.02734   -0.03706
 30 Pd    0.01402    0.01696   -0.05566
 31 Pd   -0.00186    0.00104    0.01500
 32 Au   -0.00180   -0.00652    0.02235
 33 Pd    0.05198   -0.00545   -0.02985
 34 Pd    0.03300   -0.00956   -0.02717
 35 Pd   -0.03909    0.02504    0.04185
 36 Pd    0.00688   -0.00030   -0.00339
 37 Pd   -0.05785   -0.01256    0.03681
 38 Au   -0.06879    0.02325    0.05597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.306789    0.004252   10.078001    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090639    2.196597   10.119203    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600062    4.038946   10.866610    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802816    1.838624   10.857560    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.223102    3.670148   11.587318    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458777    1.466211   11.571126    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.915192    3.310211   12.524994    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141001    1.093703   12.529482    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693660    2.934592   13.324038    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875087    0.715432   13.350914    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.414979    2.580599   14.151702    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598914    0.344842   14.154887    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094284    2.174283   15.025060    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298895   -0.004434   14.996652    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786761    1.825584   15.854256    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597301    4.048246   15.840418    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495518    1.470304   16.638292    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305853    3.665013   16.619002    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.254638    1.138759   17.551584    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.017331    3.322015   17.563681    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.949789    0.707064   18.296435    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689562    2.912951   18.268311    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544869    0.376654   19.062943    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337114    2.601036   19.046898    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891241    4.375764   10.097462    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.737172    6.557601    9.954645    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.374765    6.230349   10.848547    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007358    5.835891   11.620293    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750231    5.533746   12.516250    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481895    5.140597   13.339568    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179659    4.776452   14.171427    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.686514    6.598206   15.002731    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.877794    4.410850   15.050025    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381472    6.218670   15.811706    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.076345    5.858591   16.615842    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.810236    5.490484   17.573598    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481152    5.118318   18.262929    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.113347    4.755005   18.997541    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.873439    6.926126   19.083839    ( 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 04:41:15  -112.104449  -2.64
iter:   2 04:42:01  -112.705415  -2.70  -2.44
iter:   3 04:42:40  -112.456482  -2.97  -2.27
iter:   4 04:43:25  -111.782095  -3.62  -2.28
iter:   5 04:44:06  -111.774511  -4.50  -3.15
iter:   6 04:44:51  -111.771902c -4.73  -3.28
iter:   7 04:45:30  -111.770238c -4.94  -3.40
iter:   8 04:46:13  -111.769932c -5.32  -3.56
iter:   9 04:46:59  -111.769990c -5.56  -3.65
iter:  10 04:47:36  -111.769870c -5.66  -3.70
iter:  11 04:48:21  -111.769272c -5.88  -3.66
iter:  12 04:49:02  -111.769222c -6.39  -4.02c
iter:  13 04:49:47  -111.769155c -6.23  -4.11c
iter:  14 04:50:27  -111.769151c -6.58  -4.32c
iter:  15 04:51:12  -111.769099c -6.98  -4.44c
iter:  16 04:51:54  -111.769138c -7.22  -4.51c
iter:  17 04:52:37  -111.769123c -7.37  -4.44c
iter:  18 04:53:23  -111.769094c -7.55c -4.56c

Converged after 18 iterations.

Dipole moment: (-1.017670, 0.584910, -0.052342) |e|*Ang

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

Kinetic:       -195.240651
Potential:      +32.337277
External:        +0.000000
XC:             +54.758920
Entropy (-ST):   -2.060840
Local:           -2.594220
--------------------------
Free energy:   -112.799514
Extrapolated:  -111.769094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47038    1.48800
  0   288     -0.43439    1.33945
  0   289     -0.41467    1.24949
  0   290     -0.38447    1.10350

  1   287     -0.43851    1.35754
  1   288     -0.40218    1.19007
  1   289     -0.38493    1.10578
  1   290     -0.37408    1.05188


Fermi level: -0.36369

No gap

Forces in eV/Ang:
  0 Au    0.02421   -0.01941   -0.02632
  1 Pd    0.02704    0.02401   -0.00080
  2 Pd   -0.02154    0.00090    0.00672
  3 Pd   -0.02968    0.01939    0.03067
  4 Pd    0.02750   -0.00924    0.02444
  5 Pd    0.01689   -0.01512    0.01265
  6 Au    0.00564   -0.00813    0.00459
  7 Pd    0.02138   -0.00685   -0.00329
  8 Au   -0.02148    0.02132   -0.01118
  9 Pd   -0.01529   -0.00479    0.00383
 10 Au    0.01328    0.01805   -0.04589
 11 Au   -0.02239   -0.00343   -0.03539
 12 Pd   -0.01616   -0.00357    0.01267
 13 Pd    0.01548    0.01194   -0.01505
 14 Pd    0.01662   -0.03147    0.00159
 15 Pd    0.01746   -0.01293    0.00457
 16 Pd    0.01474   -0.00106   -0.02471
 17 Pd    0.00983   -0.00401   -0.02232
 18 Au   -0.01659    0.01110    0.01522
 19 Pd   -0.00964    0.00351   -0.01205
 20 Pd   -0.00860    0.01730   -0.00897
 21 Pd    0.01119    0.00730   -0.00087
 22 Pd    0.00152   -0.01317   -0.02132
 23 Pd    0.01173   -0.02747    0.00921
 24 Pd   -0.03201   -0.00413    0.00774
 25 Au   -0.03104    0.00891    0.01845
 26 Pd   -0.01384   -0.00038    0.00406
 27 Pd    0.03442    0.01211    0.01521
 28 Pd   -0.00196   -0.00828    0.02544
 29 Pd    0.00796    0.02926   -0.02184
 30 Pd   -0.01607    0.02133   -0.02748
 31 Pd    0.00739   -0.01283    0.01437
 32 Au    0.01915   -0.00635    0.02540
 33 Pd    0.02704   -0.00270   -0.01575
 34 Pd    0.00005   -0.01467    0.01400
 35 Pd   -0.02770    0.00748   -0.01431
 36 Pd    0.00078   -0.00576   -0.03502
 37 Pd   -0.02172   -0.01275    0.02787
 38 Au   -0.02844    0.01493    0.04895

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.312676    0.001018   10.073728    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095274    2.199047   10.119732    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596027    4.039705   10.866580    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797704    1.841462   10.861271    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.225635    3.667911   11.588216    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460461    1.464266   11.570787    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.915602    3.309827   12.528875    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143110    1.092007   12.529034    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690343    2.937751   13.323067    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872245    0.715184   13.350162    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.415282    2.582634   14.143210    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.596964    0.346733   14.148614    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093524    2.174116   15.028301    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301317   -0.002507   14.995208    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789561    1.821206   15.854050    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600293    4.045564   15.840665    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499132    1.469923   16.633761    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308309    3.663344   16.614542    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.253906    1.140395   17.557052    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.017445    3.323679   17.565599    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.949098    0.708725   18.297091    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691120    2.913849   18.269792    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544708    0.375163   19.060313    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337494    2.597014   19.048131    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888133    4.375299   10.098970    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.733429    6.558467    9.954335    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372205    6.231401   10.847563    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010649    5.837162   11.620792    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749171    5.532768   12.519303    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482253    5.144116   13.336014    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178557    4.779140   14.166592    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.687301    6.596265   15.006163    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.880833    4.409095   15.054197    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386161    6.217976   15.809168    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.077837    5.857538   16.616924    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806474    5.492532   17.575564    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481184    5.117595   18.258986    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.107967    4.753039   19.000544    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.865926    6.927834   19.090898    ( 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 04:54:25  -111.843285  -3.35
iter:   2 04:55:07  -113.300295  -3.02  -2.76
iter:   3 04:55:52  -111.784726  -3.40  -2.14
iter:   4 04:56:31  -111.774561  -4.34  -3.15
iter:   5 04:57:18  -111.774430c -5.14  -3.56
iter:   6 04:57:57  -111.773716c -5.36  -3.59
iter:   7 04:58:40  -111.773862c -5.49  -3.79
iter:   8 04:59:20  -111.773647c -6.15  -3.91
iter:   9 05:00:05  -111.773458c -6.22  -4.07c
iter:  10 05:00:49  -111.773625c -6.46  -4.23c
iter:  11 05:01:28  -111.773458c -6.70  -4.14c
iter:  12 05:02:14  -111.773459c -6.98  -4.35c
iter:  13 05:02:53  -111.773429c -7.36  -4.56c
iter:  14 05:03:38  -111.773425c -7.24  -4.53c
iter:  15 05:04:18  -111.773429c -7.59c -4.64c

Converged after 15 iterations.

Dipole moment: (-0.931725, 0.582043, -0.052867) |e|*Ang

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

Kinetic:       -195.463846
Potential:      +32.527642
External:        +0.000000
XC:             +54.780121
Entropy (-ST):   -2.060079
Local:           -2.587306
--------------------------
Free energy:   -112.803469
Extrapolated:  -111.773429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47095    1.48878
  0   288     -0.43491    1.34013
  0   289     -0.41511    1.24984
  0   290     -0.38497    1.10415

  1   287     -0.43947    1.36016
  1   288     -0.40285    1.19155
  1   289     -0.38465    1.10258
  1   290     -0.37429    1.05111


Fermi level: -0.36406

No gap

Forces in eV/Ang:
  0 Au   -0.00158   -0.00099   -0.01294
  1 Pd    0.00015    0.01150   -0.00258
  2 Pd    0.00214    0.00018    0.00371
  3 Pd    0.00158   -0.00179    0.01638
  4 Pd    0.01010    0.01149   -0.00223
  5 Pd    0.00631   -0.00808   -0.00937
  6 Au   -0.01281    0.00029    0.00206
  7 Pd    0.01530   -0.00365   -0.01790
  8 Au    0.00787    0.00604    0.00261
  9 Pd   -0.01399   -0.00611    0.01627
 10 Au    0.00757    0.01057   -0.01138
 11 Au   -0.00140    0.00320   -0.01384
 12 Pd   -0.00286   -0.00706    0.00469
 13 Pd    0.00051   -0.00060    0.00229
 14 Pd    0.00355   -0.01338    0.00852
 15 Pd    0.01375   -0.00278   -0.00560
 16 Pd    0.00887   -0.00010   -0.01625
 17 Pd    0.00194    0.00413   -0.00117
 18 Au   -0.01073   -0.00179    0.00755
 19 Pd   -0.00516   -0.00672   -0.00246
 20 Pd    0.00219    0.00732   -0.00828
 21 Pd    0.00546    0.00139   -0.00974
 22 Pd   -0.00859   -0.00703   -0.02030
 23 Pd   -0.00015   -0.00302   -0.00145
 24 Pd   -0.02005    0.00216    0.00506
 25 Au   -0.00669   -0.00178    0.02367
 26 Pd   -0.00719   -0.00925   -0.00745
 27 Pd    0.01231    0.00669   -0.00197
 28 Pd    0.00275    0.00294    0.01179
 29 Pd   -0.00279    0.00951   -0.00643
 30 Pd    0.00983    0.01853   -0.00445
 31 Pd    0.00884   -0.00090    0.00856
 32 Au   -0.00820    0.00199    0.01725
 33 Pd    0.00647   -0.00116   -0.01398
 34 Pd   -0.00058   -0.00600    0.01374
 35 Pd   -0.00911    0.00475    0.00072
 36 Pd   -0.00404   -0.00733   -0.02565
 37 Pd   -0.00779   -0.00925    0.00858
 38 Au   -0.01202   -0.00032    0.03528

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.641    19.641   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.647    81.647   1.4% ||
Hamiltonian:                                13.300     0.066   0.0% |
 Atomic:                                     1.863     0.831   0.0% |
  XC Correction:                             1.032     1.032   0.0% |
 Calculate atomic Hamiltonians:              6.087     6.087   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 5.222     5.222   0.1% |
LCAO initialization:                        50.208     0.359   0.0% |
 LCAO eigensolver:                           4.678     0.001   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.391     0.391   0.0% |
  Orbital Layouts:                           0.297     0.297   0.0% |
  Potential matrix:                          3.894     3.894   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              44.075    44.075   0.8% |
 Set positions (LCAO WFS):                   1.096     0.284   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.527     0.527   0.0% |
  ST tci:                                    0.218     0.218   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.374     0.374   0.0% |
Redistribute:                                0.312     0.312   0.0% |
SCF-cycle:                                5445.230   166.603   2.9% ||
 Davidson:                                4564.599   896.710  15.9% |-----|
  Apply H:                                 448.582   440.126   7.8% |--|
   HMM T:                                    8.456     8.456   0.1% |
  Subspace diag:                           780.849     0.031   0.0% |
   calc_h_matrix:                          564.220   118.066   2.1% ||
    Apply H:                               446.154   437.535   7.7% |--|
     HMM T:                                  8.619     8.619   0.2% |
   diagonalize:                             33.710    33.710   0.6% |
   rotate_psi:                             182.888   182.888   3.2% ||
  calc. matrices:                         1723.736   826.057  14.6% |-----|
   Apply H:                                897.679   880.584  15.6% |-----|
    HMM T:                                  17.095    17.095   0.3% |
  diagonalize:                             341.073   341.073   6.0% |-|
  rotate_psi:                              373.649   373.649   6.6% |--|
 Density:                                  427.699     0.006   0.0% |
  Atomic density matrices:                   1.194     1.194   0.0% |
  Mix:                                     172.038   172.038   3.0% ||
  Multipole moments:                         0.109     0.109   0.0% |
  Pseudo density:                          254.352   254.347   4.5% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              268.584     1.327   0.0% |
  Atomic:                                   35.911    14.540   0.3% |
   XC Correction:                           21.371    21.371   0.4% |
  Calculate atomic Hamiltonians:           129.920   129.920   2.3% ||
  Communicate:                               1.050     1.050   0.0% |
  Poisson:                                   0.894     0.894   0.0% |
  XC 3D grid:                               99.482    99.482   1.8% ||
 Orthonormalize:                            17.745     0.003   0.0% |
  calc_s_matrix:                             2.962     2.962   0.1% |
  inverse-cholesky:                          0.394     0.394   0.0% |
  projections:                              10.086    10.086   0.2% |
  rotate_psi_s:                              4.301     4.301   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      38.666    38.666   0.7% |
-------------------------------------------------------------------
Total:                                              5649.379 100.0%

Memory usage: 943.13 MiB
Date: Mon Mar 27 05:04:34 2023
