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

User:   lacmarco@node038.cluster
Date:   Sun Mar 26 22:49:06 2023
Arch:   x86_64
Pid:    65794
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: -8249978.888572

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.52 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Au                   
                   PAu                         
              Au             Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   PPd    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Au     Pd                
        Au             Pd             Pd       
                PPd             Pd             
           Au                                  
                          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 Au     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 Pd     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 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 Pd     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 Au     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 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 Au     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 Au     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 Pd    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 Au     7.177065    4.762793   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 22:50:56  -143.375555
iter:   2 22:51:34  -132.995758  -1.25  -1.19
iter:   3 22:52:12  -128.100130  -1.61  -1.27
iter:   4 22:52:51  -158.919055  -0.77  -1.30
iter:   5 22:53:29  -119.529816  -0.93  -1.26
iter:   6 22:54:07  -114.232632  -1.75  -1.69
iter:   7 22:54:46  -112.161519  -2.22  -1.76
iter:   8 22:55:24  -110.592561  -1.74  -1.86
iter:   9 22:56:03  -110.011050  -2.76  -2.00
iter:  10 22:56:44  -110.187930  -2.81  -2.06
iter:  11 22:57:25  -109.804593  -3.12  -2.07
iter:  12 22:58:06  -109.722439  -3.24  -2.15
iter:  13 22:58:47  -109.653463c -3.06  -2.24
iter:  14 22:59:28  -109.563408c -3.31  -2.42
iter:  15 23:00:09  -109.520052c -3.47  -2.65
iter:  16 23:00:49  -109.512521c -3.95  -2.89
iter:  17 23:01:30  -109.510460c -4.29  -3.02
iter:  18 23:02:10  -109.507023c -4.55  -3.09
iter:  19 23:02:51  -109.505823c -4.80  -3.15
iter:  20 23:03:32  -109.505845c -5.35  -3.21
iter:  21 23:04:13  -109.505434c -5.26  -3.23
iter:  22 23:04:53  -109.505204c -5.35  -3.29
iter:  23 23:05:34  -109.505421c -5.72  -3.40
iter:  24 23:06:15  -109.505227c -5.44  -3.56
iter:  25 23:06:56  -109.505247c -6.19  -3.94
iter:  26 23:07:37  -109.505105c -6.18  -3.99
iter:  27 23:08:18  -109.505030c -6.45  -4.07c
iter:  28 23:08:59  -109.505044c -6.55  -4.08c
iter:  29 23:09:39  -109.505008c -6.91  -4.24c
iter:  30 23:10:20  -109.505049c -7.20  -4.33c
iter:  31 23:11:01  -109.505067c -7.59c -4.37c

Converged after 31 iterations.

Dipole moment: (-2.050358, -0.081310, -0.024492) |e|*Ang

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

Kinetic:       -188.140915
Potential:      +25.029848
External:        +0.000000
XC:             +57.338426
Entropy (-ST):   -2.145740
Local:           -2.659557
--------------------------
Free energy:   -110.577937
Extrapolated:  -109.505067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.60755    1.48270
  0   283     -0.58488    1.39114
  0   284     -0.53276    1.15138
  0   285     -0.49747    0.97607

  1   282     -0.55599    1.26238
  1   283     -0.52867    1.13134
  1   284     -0.51263    1.05184
  1   285     -0.48454    0.91167


Fermi level: -0.50225

No gap

Forces in eV/Ang:
  0 Au    0.12437    0.03574    0.16421
  1 Pd    0.04590    0.09416    0.32857
  2 Pd   -0.00558    0.04916    0.07474
  3 Au    0.10249    0.24859   -0.67020
  4 Pd    0.01645   -0.09191   -0.12119
  5 Pd    0.11423    0.15065   -0.14567
  6 Pd   -0.25241    0.31707    0.08487
  7 Pd   -0.21909    0.14499    0.09114
  8 Pd    0.21486    0.23604    0.19112
  9 Au   -0.26494    0.00877    0.40974
 10 Pd    0.05337    0.07884   -0.05753
 11 Pd    0.22916   -0.05546    0.15994
 12 Pd   -0.12270    0.06454    0.00246
 13 Pd    0.12607   -0.09130   -0.06088
 14 Pd   -0.22184    0.05959   -0.10039
 15 Pd   -0.05846    0.28413   -0.30217
 16 Au    0.14439   -0.31770   -0.31152
 17 Pd    0.23605    0.09016   -0.28641
 18 Pd    0.34234   -0.13446    0.16544
 19 Pd    0.05575   -0.03706    0.09404
 20 Pd   -0.11139   -0.19473   -0.11073
 21 Au   -0.49544    0.20704    0.46528
 22 Pd   -0.02746   -0.13042   -0.05443
 23 Au    0.14487   -0.05251    0.33286
 24 Pd   -0.03445   -0.02312    0.25760
 25 Pd   -0.11850   -0.17444   -0.07908
 26 Au    0.22394   -0.38477   -0.49208
 27 Pd   -0.06838   -0.19058   -0.06271
 28 Pd   -0.15019   -0.14201    0.09165
 29 Pd    0.06143   -0.27471    0.25354
 30 Pd    0.00230   -0.02745   -0.03001
 31 Pd   -0.08529   -0.04123    0.12284
 32 Pd   -0.03546    0.06965   -0.06758
 33 Pd   -0.11180   -0.16656   -0.06096
 34 Pd    0.23832   -0.05792    0.13646
 35 Pd    0.03394    0.07360   -0.12447
 36 Pd   -0.11926    0.32584   -0.13446
 37 Au   -0.00851    0.05866   -0.13160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.292086    0.003574   10.085435    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079071    2.207628   10.101871    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586842    4.034972   10.895713    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.802816    1.856702   10.821219    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281294    3.654495   11.695346    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496239    1.480540   11.692898    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946657    3.329025   12.535177    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155156    1.113605   12.535803    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711469    2.954554   13.365026    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.868657    0.733614   13.386889    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387569    2.572464   14.159387    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610316    0.360823   14.181134    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062211    2.204666   14.984611    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292256   -0.009130   14.978277    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770383    1.837802   15.793551    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581554    4.058469   15.773374    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.499255    1.433705   16.591664    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303253    3.672703   16.594175    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211300    1.085660   17.458585    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977473    3.293612   17.451445    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884012    0.713265   18.250194    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.640440    2.951654   18.307794    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584654    0.353327   19.075048    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.396720    2.559329   19.113778    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865869    4.394112   10.094774    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.652297    6.577192   10.061106    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.404626    6.189790   10.839031    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.067643    5.842841   11.701193    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751711    5.481329   12.535855    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490959    5.101691   13.371269    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177295    4.760048   14.162139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655617    6.590513   14.996650    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865768    4.403389   14.977607    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371053    6.211612   15.797494    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098313    5.856107   16.636462    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.770124    5.502890   17.429594    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472890    5.161745   18.247820    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.176214    4.768659   19.067332    ( 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 23:12:04  -112.476832  -1.51
iter:   2 23:12:48  -111.925294  -2.05  -1.98
iter:   3 23:13:31  -113.252468  -2.23  -2.02
iter:   4 23:14:15  -110.168943  -2.67  -1.92
iter:   5 23:14:58  -109.818822  -3.08  -2.34
iter:   6 23:15:42  -109.746728  -3.26  -2.60
iter:   7 23:16:25  -109.720324c -3.39  -2.74
iter:   8 23:17:08  -109.715911c -3.91  -2.88
iter:   9 23:17:52  -109.711686c -4.49  -2.97
iter:  10 23:18:37  -109.748780c -4.27  -3.04
iter:  11 23:19:20  -109.706241c -4.56  -2.81
iter:  12 23:20:04  -109.705785c -4.77  -3.21
iter:  13 23:20:48  -109.705785c -5.19  -3.33
iter:  14 23:21:32  -109.705518c -5.29  -3.48
iter:  15 23:22:16  -109.705182c -5.36  -3.64
iter:  16 23:23:00  -109.705194c -5.59  -3.80
iter:  17 23:23:44  -109.705148c -5.93  -3.77
iter:  18 23:24:28  -109.704690c -6.30  -3.82
iter:  19 23:25:13  -109.704688c -6.46  -4.00c
iter:  20 23:25:57  -109.704541c -6.69  -4.08c
iter:  21 23:26:42  -109.704520c -6.77  -4.16c
iter:  22 23:27:25  -109.704519c -6.82  -4.25c
iter:  23 23:28:10  -109.704595c -6.98  -4.34c
iter:  24 23:28:55  -109.704544c -7.18  -4.25c
iter:  25 23:29:39  -109.704605c -7.43c -4.51c

Converged after 25 iterations.

Dipole moment: (-2.890564, -0.961577, 0.082265) |e|*Ang

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

Kinetic:       -195.713913
Potential:      +31.517631
External:        +0.000000
XC:             +58.265819
Entropy (-ST):   -2.144651
Local:           -2.701816
--------------------------
Free energy:   -110.776931
Extrapolated:  -109.704605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.61171    1.46896
  0   283     -0.59711    1.41009
  0   284     -0.54230    1.16031
  0   285     -0.50383    0.96934

  1   282     -0.56430    1.26520
  1   283     -0.53521    1.12557
  1   284     -0.52137    1.05696
  1   285     -0.49222    0.91149


Fermi level: -0.50996

No gap

Forces in eV/Ang:
  0 Au    0.06896    0.02050    0.10333
  1 Pd    0.02901    0.02992    0.23084
  2 Pd    0.01613    0.06794    0.06921
  3 Au    0.05968   -0.10457   -0.06924
  4 Pd   -0.05899   -0.02599   -0.10481
  5 Pd   -0.09520    0.01084   -0.07314
  6 Pd    0.01723   -0.04708    0.08531
  7 Pd   -0.06258    0.00157    0.07375
  8 Pd   -0.04910   -0.12544   -0.06823
  9 Au    0.12249   -0.03765   -0.23606
 10 Pd    0.03314   -0.00729   -0.01639
 11 Pd   -0.05067   -0.07577   -0.20055
 12 Pd   -0.09650    0.04369    0.05705
 13 Pd    0.10981   -0.05350   -0.04489
 14 Pd    0.03322    0.09585    0.10106
 15 Pd   -0.04429   -0.09873    0.15078
 16 Au   -0.00149    0.13881    0.18386
 17 Pd    0.00419   -0.06201    0.01503
 18 Pd    0.05445    0.04699    0.12405
 19 Pd   -0.00841   -0.01509    0.05746
 20 Pd    0.02799   -0.03407   -0.04973
 21 Au    0.02438    0.01489    0.14015
 22 Pd    0.00668    0.06943   -0.16155
 23 Au   -0.05775   -0.01084   -0.09621
 24 Pd   -0.03721    0.03909    0.11643
 25 Pd    0.07842    0.00578    0.10928
 26 Au   -0.03281    0.06659   -0.16713
 27 Pd   -0.10225   -0.00233   -0.06850
 28 Pd   -0.00777    0.00879    0.02494
 29 Pd    0.10609    0.07855   -0.11415
 30 Pd    0.00792    0.05776   -0.01261
 31 Pd   -0.06818   -0.00799    0.00749
 32 Pd   -0.07349   -0.01819    0.01567
 33 Pd    0.02212    0.00127   -0.03536
 34 Pd    0.14270    0.00148    0.06836
 35 Pd    0.00528   -0.03498   -0.02267
 36 Pd   -0.05713   -0.03731   -0.09515
 37 Au   -0.06461   -0.00822   -0.10621

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.300989    0.006200   10.098403    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082708    2.212164   10.130201    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588344    4.042513   10.903808    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.810434    1.850524   10.803148    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275736    3.650386   11.682952    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488738    1.484135   11.683226    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944134    3.329679   12.545035    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145299    1.116188   12.544623    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710212    2.946102   13.361480    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.876333    0.730038   13.370407    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391740    2.573064   14.156802    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609142    0.352401   14.163980    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050614    2.210067   14.990294    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305226   -0.015949   14.972819    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769953    1.848279   15.801864    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576195    4.053464   15.783224    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.501526    1.442111   16.604629    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307621    3.668080   16.590865    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222417    1.088056   17.473623    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977575    3.291499   17.458701    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884914    0.706635   18.243422    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.634553    2.956594   18.329446    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584855    0.358009   19.058161    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.393435    2.557378   19.109838    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861612    4.397590   10.110601    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658067    6.574842   10.070588    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.405132    6.189931   10.814264    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056387    5.839418   11.693370    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748428    5.479820   12.539856    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502479    5.104858   13.364227    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178117    4.765300   14.160390    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647447    6.589032   14.999447    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.857907    4.402757   14.978024    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371368    6.208948   15.792977    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116416    5.855283   16.645508    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771214    5.500664   17.425268    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465243    5.163512   18.236159    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.169682    4.768828   19.054625    ( 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 23:30:45  -110.057833  -2.34
iter:   2 23:31:29  -110.227574  -2.74  -2.46
iter:   3 23:32:13  -110.205189c -3.05  -2.41
iter:   4 23:32:56  -109.773496  -3.61  -2.37
iter:   5 23:33:40  -109.763886  -4.26  -2.99
iter:   6 23:34:24  -109.761113c -4.56  -3.14
iter:   7 23:35:07  -109.759767c -4.48  -3.25
iter:   8 23:35:51  -109.759728c -5.01  -3.43
iter:   9 23:36:35  -109.759496c -5.17  -3.54
iter:  10 23:37:19  -109.759705c -5.53  -3.64
iter:  11 23:38:03  -109.759314c -5.65  -3.65
iter:  12 23:38:47  -109.759025c -5.87  -3.84
iter:  13 23:39:31  -109.758993c -6.19  -4.01c
iter:  14 23:40:15  -109.758823c -6.18  -4.12c
iter:  15 23:41:00  -109.758812c -6.40  -4.24c
iter:  16 23:41:44  -109.758812c -6.85  -4.29c
iter:  17 23:42:28  -109.758826c -7.09  -4.34c
iter:  18 23:43:11  -109.758872c -6.98  -4.40c
iter:  19 23:43:56  -109.758863c -7.54c -4.55c

Converged after 19 iterations.

Dipole moment: (-2.846615, -0.907013, 0.077234) |e|*Ang

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

Kinetic:       -196.258626
Potential:      +31.959508
External:        +0.000000
XC:             +58.276503
Entropy (-ST):   -2.136184
Local:           -2.668155
--------------------------
Free energy:   -110.826955
Extrapolated:  -109.758863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.61098    1.45142
  0   283     -0.60136    1.41231
  0   284     -0.54562    1.15832
  0   285     -0.50713    0.96723

  1   282     -0.56730    1.26183
  1   283     -0.53995    1.13057
  1   284     -0.52389    1.05097
  1   285     -0.49542    0.90890


Fermi level: -0.51369

No gap

Forces in eV/Ang:
  0 Au    0.05355    0.02288    0.05381
  1 Pd    0.03111    0.01015    0.13317
  2 Pd   -0.01765    0.02231    0.02857
  3 Au    0.03674   -0.03919   -0.05316
  4 Pd   -0.04762    0.00840   -0.06848
  5 Pd   -0.05186    0.00103   -0.06257
  6 Pd    0.03343   -0.06916    0.07844
  7 Pd   -0.00978   -0.02380    0.07547
  8 Pd   -0.03038   -0.05463   -0.02266
  9 Au    0.04171    0.01243   -0.06080
 10 Pd   -0.05402   -0.01395    0.02032
 11 Pd    0.00345    0.01943   -0.03852
 12 Pd    0.03126   -0.04149    0.01589
 13 Pd   -0.04126    0.02103    0.03899
 14 Pd    0.02154   -0.00153    0.00565
 15 Pd   -0.01293   -0.07851    0.02777
 16 Au    0.00844    0.01581   -0.02651
 17 Pd   -0.01782   -0.00791    0.01529
 18 Pd   -0.01096    0.03907    0.08165
 19 Pd    0.00814   -0.01023    0.05719
 20 Pd    0.04340    0.00716   -0.01010
 21 Au    0.01153    0.00724    0.11273
 22 Pd   -0.01230    0.01551   -0.08214
 23 Au   -0.03563    0.02116   -0.05203
 24 Pd   -0.00881    0.00634    0.06722
 25 Pd    0.03602    0.01357    0.05315
 26 Au   -0.00348    0.03810   -0.14880
 27 Pd   -0.07035   -0.00573   -0.03667
 28 Pd    0.02672    0.01268    0.03550
 29 Pd    0.01067    0.04105   -0.04857
 30 Pd    0.00102    0.05079    0.00463
 31 Pd    0.03077    0.01618   -0.08117
 32 Pd   -0.01912   -0.05253    0.01681
 33 Pd    0.05250    0.02516   -0.07644
 34 Pd    0.05450    0.05176   -0.00233
 35 Pd   -0.00338   -0.03887    0.02568
 36 Pd   -0.00997   -0.04391   -0.03680
 37 Au   -0.07373    0.00375   -0.05480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.315196    0.011544   10.114943    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089976    2.216915   10.168577    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586075    4.050163   10.913013    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.821057    1.843900   10.778984    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265538    3.648901   11.664725    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477995    1.487558   11.666957    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945779    3.321996   12.563347    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136835    1.115009   12.562037    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706934    2.935764   13.358165    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.883884    0.730533   13.357221    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385348    2.571887   14.158341    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611611    0.351137   14.151485    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049120    2.206418   14.995537    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305745   -0.016597   14.976070    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770932    1.853469   15.805537    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570989    4.041298   15.789087    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505492    1.445181   16.602905    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309213    3.665619   16.588807    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229366    1.094140   17.495698    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979552    3.288455   17.472428    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891271    0.702694   18.237476    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.628468    2.962256   18.362855    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582634    0.361316   19.036339    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.387619    2.559399   19.103029    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857845    4.399982   10.131650    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665370    6.574134   10.082828    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.407177    6.192156   10.773215    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.038937    5.834877   11.683088    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749711    5.479697   12.548501    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510172    5.110130   13.355718    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178685    4.775761   14.160027    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647844    6.590571   14.988707    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850781    4.394580   14.980258    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378945    6.210085   15.777698    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.136213    5.862790   16.650729    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771522    5.494041   17.426175    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458825    5.160580   18.223331    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.154483    4.770147   19.038391    ( 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 23:45:03  -109.937935  -2.24
iter:   2 23:45:48  -110.723041  -2.82  -2.64
iter:   3 23:46:32  -109.856440  -3.18  -2.24
iter:   4 23:47:16  -109.807353  -3.86  -2.79
iter:   5 23:48:00  -109.802871c -4.24  -3.06
iter:   6 23:48:44  -109.800069c -4.23  -3.14
iter:   7 23:49:29  -109.800072c -4.65  -3.31
iter:   8 23:50:13  -109.799920c -5.02  -3.42
iter:   9 23:50:57  -109.799795c -5.04  -3.52
iter:  10 23:51:41  -109.798972c -5.36  -3.58
iter:  11 23:52:27  -109.798765c -5.66  -3.72
iter:  12 23:53:11  -109.798541c -5.93  -3.86
iter:  13 23:53:56  -109.798401c -5.96  -3.96
iter:  14 23:54:41  -109.798333c -6.18  -4.10c
iter:  15 23:55:21  -109.798330c -6.48  -4.21c
iter:  16 23:55:55  -109.798398c -6.68  -4.27c
iter:  17 23:56:32  -109.798415c -6.99  -4.32c
iter:  18 23:57:10  -109.798424c -7.11  -4.32c
iter:  19 23:57:48  -109.798453c -7.29  -4.42c
iter:  20 23:58:26  -109.798448c -7.39  -4.52c
iter:  21 23:59:05  -109.798441c -7.43c -4.65c

Converged after 21 iterations.

Dipole moment: (-3.012531, -1.046385, 0.095586) |e|*Ang

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

Kinetic:       -196.148382
Potential:      +31.817124
External:        +0.000000
XC:             +58.248644
Entropy (-ST):   -2.123161
Local:           -2.654247
--------------------------
Free energy:   -110.860021
Extrapolated:  -109.798441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.61019    1.42805
  0   283     -0.60600    1.41079
  0   284     -0.54960    1.15333
  0   285     -0.51329    0.97304

  1   282     -0.57156    1.25836
  1   283     -0.54452    1.12844
  1   284     -0.52727    1.04288
  1   285     -0.49742    0.89404


Fermi level: -0.51869

No gap

Forces in eV/Ang:
  0 Au    0.02743    0.01653    0.01294
  1 Pd    0.03182   -0.00840    0.03130
  2 Pd   -0.02058   -0.00253   -0.01004
  3 Au    0.00463    0.01792   -0.02568
  4 Pd   -0.02603    0.03120    0.02385
  5 Pd    0.01405   -0.00918   -0.01596
  6 Pd    0.00609   -0.00462    0.03650
  7 Pd   -0.01815   -0.02412    0.06089
  8 Pd   -0.00248    0.02104   -0.01180
  9 Au    0.03215    0.00010    0.00886
 10 Pd   -0.02106    0.04009   -0.02699
 11 Pd   -0.00869    0.03162   -0.03925
 12 Pd    0.02001   -0.03470    0.03558
 13 Pd   -0.04089    0.00681    0.04520
 14 Pd    0.02377   -0.04043    0.00303
 15 Pd   -0.00302    0.00956   -0.02822
 16 Au   -0.01398   -0.00401   -0.04744
 17 Pd    0.00246    0.02525   -0.02789
 18 Pd   -0.00357    0.00670    0.01505
 19 Pd    0.01244    0.00234    0.02249
 20 Pd    0.02340    0.00450   -0.01769
 21 Au    0.00613   -0.01044    0.02936
 22 Pd   -0.01787   -0.01173   -0.02083
 23 Au   -0.03779    0.01637   -0.00903
 24 Pd    0.01194   -0.01227    0.03846
 25 Pd   -0.00020    0.01299    0.00472
 26 Au    0.01747   -0.00515   -0.06576
 27 Pd   -0.01537   -0.01983    0.02003
 28 Pd   -0.01244    0.00629    0.04045
 29 Pd   -0.01284    0.00360   -0.03266
 30 Pd   -0.00741   -0.03776   -0.00885
 31 Pd    0.03320   -0.02120    0.00254
 32 Pd    0.02809   -0.01194    0.03364
 33 Pd    0.00584   -0.00481   -0.04343
 34 Pd   -0.01917    0.01958   -0.02220
 35 Pd    0.02266   -0.01244    0.00032
 36 Pd    0.00090   -0.02186   -0.02782
 37 Au   -0.03808    0.02459   -0.00575

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.324022    0.015556   10.123164    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096699    2.217836   10.187448    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583039    4.053082   10.915416    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.825707    1.843808   10.765849    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258595    3.651905   11.661198    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476040    1.487934   11.659022    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946301    3.319946   12.574513    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130362    1.112089   12.576084    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705776    2.934777   13.355298    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891197    0.730009   13.352580    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381815    2.577181   14.154546    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611011    0.353483   14.140193    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049201    2.201939   15.002627    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302881   -0.017178   14.981860    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774089    1.851257   15.808271    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568300    4.039012   15.788246    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505100    1.446653   16.598242    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310937    3.667654   16.583702    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232896    1.096815   17.505902    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981763    3.287622   17.480145    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896001    0.700964   18.232330    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.626324    2.963295   18.379166    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579715    0.361278   19.025171    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.380669    2.561675   19.099755    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857737    4.399524   10.144988    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668044    6.575126   10.088061    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.410303    6.191683   10.749589    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030575    5.830329   11.681835    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747602    5.480111   12.556821    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512461    5.112214   13.348216    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177977    4.774116   14.158399    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650817    6.587773   14.987122    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851379    4.390973   14.985333    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381493    6.209069   15.767333    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.141903    5.867007   16.650779    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774875    5.490443   17.425524    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455899    5.157553   18.214259    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.144528    4.773853   19.031288    ( 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 00:00:02  -109.837754  -2.75
iter:   2 00:00:40  -109.833169  -3.57  -2.95
iter:   3 00:01:18  -109.870415c -3.92  -2.99
iter:   4 00:01:56  -109.813527c -4.29  -2.80
iter:   5 00:02:33  -109.811488c -4.79  -3.29
iter:   6 00:03:11  -109.810957c -4.93  -3.40
iter:   7 00:03:47  -109.810955c -5.11  -3.53
iter:   8 00:04:23  -109.810783c -5.47  -3.66
iter:   9 00:05:01  -109.811691c -5.64  -3.79
iter:  10 00:05:44  -109.810455c -5.65  -3.62
iter:  11 00:06:20  -109.810211c -6.09  -3.93
iter:  12 00:06:54  -109.810208c -6.32  -4.10c
iter:  13 00:07:30  -109.810183c -6.63  -4.19c
iter:  14 00:08:05  -109.810212c -6.66  -4.29c
iter:  15 00:08:40  -109.810242c -6.70  -4.45c
iter:  16 00:09:21  -109.810245c -7.06  -4.53c
iter:  17 00:10:02  -109.810216c -7.33  -4.36c
iter:  18 00:10:44  -109.810224c -7.61c -4.72c

Converged after 18 iterations.

Dipole moment: (-3.057476, -1.239387, 0.118867) |e|*Ang

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

Kinetic:       -195.354214
Potential:      +31.108613
External:        +0.000000
XC:             +58.148143
Entropy (-ST):   -2.117394
Local:           -2.654069
--------------------------
Free energy:   -110.868921
Extrapolated:  -109.810224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.61029    1.41927
  0   283     -0.60813    1.41035
  0   284     -0.55186    1.15343
  0   285     -0.51644    0.97758

  1   282     -0.57326    1.25586
  1   283     -0.54700    1.12963
  1   284     -0.52939    1.04228
  1   285     -0.49714    0.88165


Fermi level: -0.52093

No gap

Forces in eV/Ang:
  0 Au    0.00499    0.00982    0.01676
  1 Pd   -0.00532   -0.00666    0.01349
  2 Pd   -0.01081   -0.00191   -0.01983
  3 Au    0.01172    0.00942    0.00595
  4 Pd   -0.00109   -0.00048    0.02153
  5 Pd    0.02996   -0.00666   -0.00854
  6 Pd   -0.00288   -0.00773    0.02666
  7 Pd    0.00081   -0.01124    0.02899
  8 Pd    0.00264    0.03075   -0.01007
  9 Au   -0.00308    0.00222    0.01910
 10 Pd   -0.01663    0.02076   -0.01282
 11 Pd    0.01274    0.01904   -0.02169
 12 Pd    0.02777   -0.03343    0.02934
 13 Pd   -0.03865   -0.00281    0.03805
 14 Pd    0.01271   -0.02461   -0.00688
 15 Pd    0.00943    0.00710   -0.03543
 16 Au   -0.00623    0.00420   -0.04287
 17 Pd    0.00227    0.01093   -0.01120
 18 Pd   -0.01393    0.00273    0.00009
 19 Pd    0.00005    0.01478    0.01107
 20 Pd    0.00410    0.00293   -0.00629
 21 Au   -0.00241   -0.00660   -0.01194
 22 Pd   -0.01242   -0.01549   -0.00078
 23 Au   -0.01701    0.01026   -0.00693
 24 Pd    0.00987    0.01391    0.02601
 25 Pd   -0.00795    0.00556    0.00932
 26 Au    0.01353   -0.00916   -0.03166
 27 Pd    0.01811   -0.00462    0.01979
 28 Pd   -0.01453    0.01360    0.02492
 29 Pd   -0.02294    0.00724   -0.02586
 30 Pd    0.00682   -0.02437   -0.00136
 31 Pd    0.01615   -0.00767    0.00521
 32 Pd    0.01283   -0.00966    0.03245
 33 Pd    0.00774   -0.01019   -0.03234
 34 Pd   -0.03115   -0.00018   -0.01618
 35 Pd    0.00701    0.00135    0.00505
 36 Pd    0.00565   -0.00935   -0.01891
 37 Au   -0.01440    0.01353    0.00518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.329973    0.019280   10.131468    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099138    2.217857   10.202283    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580198    4.055230   10.914564    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.830887    1.843828   10.758932    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254505    3.652390   11.660816    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478487    1.487488   11.652587    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946092    3.317128   12.585334    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.126600    1.109262   12.588125    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705175    2.937476   13.351720    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895085    0.729768   13.350652    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377813    2.582420   14.150913    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612675    0.356398   14.129373    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052409    2.195152   15.011093    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296974   -0.018645   14.989842    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777584    1.847995   15.809517    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567930    4.037583   15.784055    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.504328    1.449489   16.591319    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312325    3.669344   16.579782    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.233348    1.099095   17.512803    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982654    3.289334   17.486498    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899054    0.699944   18.228310    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.624548    2.963355   18.387547    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576514    0.359661   19.017475    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.374389    2.564144   19.096102    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858576    4.402286   10.157223    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669046    6.576252   10.093600    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.413619    6.190597   10.730483    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028030    5.827404   11.683038    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.744289    5.482469   12.564924    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511389    5.115225   13.339498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178991    4.770907   14.157380    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653660    6.585469   14.986879    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852280    4.387358   14.992802    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384376    6.206950   15.756709    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.142161    5.868973   16.649460    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777357    5.488556   17.425787    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.454517    5.154577   18.205681    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.136714    4.777467   19.027031    ( 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 00:11:47  -109.839355  -2.86
iter:   2 00:12:26  -109.827029  -3.64  -2.98
iter:   3 00:13:08  -109.819423c -4.22  -3.18
iter:   4 00:13:50  -109.822086c -4.58  -3.28
iter:   5 00:14:34  -109.816698c -4.89  -3.22
iter:   6 00:15:16  -109.816653c -5.16  -3.48
iter:   7 00:15:57  -109.816645c -5.32  -3.60
iter:   8 00:16:39  -109.816500c -5.54  -3.73
iter:   9 00:17:21  -109.816221c -5.76  -3.89
iter:  10 00:18:01  -109.816257c -6.06  -4.06c
iter:  11 00:18:43  -109.816083c -6.20  -3.95
iter:  12 00:19:26  -109.815981c -6.47  -4.02c
iter:  13 00:20:10  -109.815968c -6.64  -4.25c
iter:  14 00:20:53  -109.815996c -6.74  -4.39c
iter:  15 00:21:36  -109.816032c -6.97  -4.54c
iter:  16 00:22:20  -109.816044c -7.28  -4.65c
iter:  17 00:23:03  -109.816048c -7.54c -4.72c

Converged after 17 iterations.

Dipole moment: (-3.045352, -1.391311, 0.137050) |e|*Ang

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

Kinetic:       -194.703855
Potential:      +30.559426
External:        +0.000000
XC:             +58.036917
Entropy (-ST):   -2.113196
Local:           -2.651937
--------------------------
Free energy:   -110.872646
Extrapolated:  -109.816048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.61296    1.42250
  0   283     -0.60850    1.40397
  0   284     -0.55402    1.15476
  0   285     -0.51934    0.98260

  1   282     -0.57456    1.25308
  1   283     -0.54930    1.13165
  1   284     -0.53115    1.04164
  1   285     -0.49665    0.86988


Fermi level: -0.52282

No gap

Forces in eV/Ang:
  0 Au   -0.00799   -0.00558   -0.00236
  1 Pd   -0.00243   -0.00131   -0.00676
  2 Pd    0.00701   -0.00161   -0.02554
  3 Au   -0.00330    0.00619    0.02075
  4 Pd    0.01514    0.00157    0.01719
  5 Pd    0.01522    0.00198    0.00386
  6 Pd   -0.00176   -0.00488    0.00433
  7 Pd    0.01535    0.00351    0.01620
  8 Pd   -0.00305    0.01933   -0.00329
  9 Au   -0.00962    0.00510    0.02024
 10 Pd    0.01363    0.00227    0.00098
 11 Pd    0.00736    0.00023   -0.00054
 12 Pd    0.00265   -0.01626    0.01524
 13 Pd   -0.00564   -0.00329    0.01583
 14 Pd    0.00349   -0.00718   -0.01663
 15 Pd    0.00967    0.01561   -0.02516
 16 Au   -0.00565   -0.00047   -0.00789
 17 Pd    0.00382   -0.00670   -0.00000
 18 Pd   -0.01599   -0.00672   -0.00939
 19 Pd   -0.00348    0.00875    0.00364
 20 Pd   -0.01229    0.00291    0.00135
 21 Au   -0.00786   -0.00300   -0.03967
 22 Pd   -0.00315   -0.00368    0.00307
 23 Au   -0.00388   -0.00071   -0.00467
 24 Pd    0.00520   -0.00205    0.00454
 25 Pd   -0.00249    0.00815    0.00350
 26 Au    0.01551   -0.01394    0.00195
 27 Pd    0.01593   -0.00103    0.02259
 28 Pd   -0.01127    0.00888    0.01865
 29 Pd   -0.00545    0.01296   -0.01225
 30 Pd   -0.00002   -0.01467   -0.00007
 31 Pd   -0.00768   -0.00126    0.01269
 32 Pd    0.00218   -0.00186    0.01735
 33 Pd    0.00455   -0.00125   -0.01234
 34 Pd   -0.02851   -0.00614   -0.00055
 35 Pd   -0.00942    0.01244    0.00642
 36 Pd    0.00322    0.00468   -0.00889
 37 Au    0.00683    0.00267    0.01869

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.667    17.667   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     84.586    84.586   1.5% ||
Hamiltonian:                                12.547     0.088   0.0% |
 Atomic:                                     2.258     1.196   0.0% |
  XC Correction:                             1.062     1.062   0.0% |
 Calculate atomic Hamiltonians:              6.101     6.101   0.1% |
 Communicate:                                0.065     0.065   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 3.989     3.989   0.1% |
LCAO initialization:                        54.247     0.379   0.0% |
 LCAO eigensolver:                           4.232     0.002   0.0% |
  Calculate projections:                     0.036     0.036   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.243     0.243   0.0% |
  Potential matrix:                          3.880     3.880   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                              48.607    48.607   0.9% |
 Set positions (LCAO WFS):                   1.029     0.210   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.547     0.547   0.0% |
  ST tci:                                    0.208     0.208   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.597     0.597   0.0% |
Redistribute:                                0.122     0.122   0.0% |
SCF-cycle:                                5451.166   193.418   3.4% ||
 Davidson:                                4521.605   865.200  15.3% |-----|
  Apply H:                                 487.716   475.762   8.4% |--|
   HMM T:                                   11.954    11.954   0.2% |
  Subspace diag:                           803.341     0.051   0.0% |
   calc_h_matrix:                          601.768   116.795   2.1% ||
    Apply H:                               484.973   472.661   8.4% |--|
     HMM T:                                 12.312    12.312   0.2% |
   diagonalize:                             13.594    13.594   0.2% |
   rotate_psi:                             187.929   187.929   3.3% ||
  calc. matrices:                         1651.279   699.742  12.4% |----|
   Apply H:                                951.538   928.189  16.4% |------|
    HMM T:                                  23.348    23.348   0.4% |
  diagonalize:                             388.642   388.642   6.9% |--|
  rotate_psi:                              325.426   325.426   5.8% |-|
 Density:                                  449.754     0.008   0.0% |
  Atomic density matrices:                   1.824     1.824   0.0% |
  Mix:                                     183.462   183.462   3.2% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          264.353   264.346   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              269.040     1.858   0.0% |
  Atomic:                                   41.185    19.269   0.3% |
   XC Correction:                           21.916    21.916   0.4% |
  Calculate atomic Hamiltonians:           138.826   138.826   2.5% ||
  Communicate:                               1.713     1.713   0.0% |
  Poisson:                                   1.103     1.103   0.0% |
  XC 3D grid:                               84.354    84.354   1.5% ||
 Orthonormalize:                            17.350     0.004   0.0% |
  calc_s_matrix:                             2.654     2.654   0.0% |
  inverse-cholesky:                          0.274     0.274   0.0% |
  projections:                               9.762     9.762   0.2% |
  rotate_psi_s:                              4.657     4.657   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      29.981    29.981   0.5% |
-------------------------------------------------------------------
Total:                                              5650.914 100.0%

Memory usage: 909.61 MiB
Date: Mon Mar 27 00:23:17 2023
