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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 03:49:15 2023
Arch:   x86_64
Pid:    66200
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

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: 173.95 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074480    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     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    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 Pd     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971897    6.961004   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 03:51:55  -145.162058
iter:   2 03:53:00  -135.664444  -1.31  -1.20
iter:   3 03:53:41  -139.434778  -1.46  -1.26
iter:   4 03:54:26  -149.141315  -1.03  -1.26
iter:   5 03:55:04  -131.912661  -0.63  -1.27
iter:   6 03:55:48  -120.276417  -1.67  -1.65
iter:   7 03:56:24  -114.236244  -1.69  -1.76
iter:   8 03:57:09  -114.138410  -2.29  -1.80
iter:   9 03:57:41  -113.725211  -2.18  -1.88
iter:  10 03:58:19  -112.196609  -2.47  -1.96
iter:  11 03:58:50  -112.039421  -2.75  -2.12
iter:  12 03:59:29  -111.965006c -3.26  -2.17
iter:  13 03:59:59  -111.868574c -3.31  -2.19
iter:  14 04:00:37  -111.818212c -2.75  -2.24
iter:  15 04:01:10  -111.823217c -3.40  -2.38
iter:  16 04:01:45  -111.730930c -3.85  -2.38
iter:  17 04:02:19  -111.755766c -3.83  -2.54
iter:  18 04:02:51  -111.708885c -3.51  -2.60
iter:  19 04:03:29  -111.701625c -4.16  -2.84
iter:  20 04:04:01  -111.700092c -4.53  -3.01
iter:  21 04:04:40  -111.696376c -4.53  -3.10
iter:  22 04:05:11  -111.693874c -4.99  -3.18
iter:  23 04:05:51  -111.692456c -4.97  -3.30
iter:  24 04:06:22  -111.692881c -5.07  -3.39
iter:  25 04:07:01  -111.692297c -5.79  -3.51
iter:  26 04:07:33  -111.692363c -5.80  -3.58
iter:  27 04:08:11  -111.693083c -5.70  -3.68
iter:  28 04:08:43  -111.692722c -6.25  -3.76
iter:  29 04:09:19  -111.692830c -6.31  -3.81
iter:  30 04:09:52  -111.692583c -6.21  -4.06c
iter:  31 04:10:23  -111.692705c -7.24  -4.43c
iter:  32 04:11:02  -111.692661c -7.35  -4.49c
iter:  33 04:11:34  -111.692715c -7.54c -4.61c

Converged after 33 iterations.

Dipole moment: (1.309087, 2.645588, -0.332857) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -179.256964
Potential:      +14.880580
External:        +0.000000
XC:             +56.582989
Entropy (-ST):   -2.173511
Local:           -2.812565
--------------------------
Free energy:   -112.779470
Extrapolated:  -111.692715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43102    1.41902
  0   291     -0.40286    1.29651
  0   292     -0.38360    1.20638
  0   293     -0.36025    1.09235

  1   290     -0.41400    1.34645
  1   291     -0.38558    1.21585
  1   292     -0.36664    1.12392
  1   293     -0.34224    1.00257


Fermi level: -0.34172

No gap

Forces in eV/Ang:
  0 Pd    0.18235    0.06960    0.53135
  1 Au    0.03737   -0.00510   -0.02572
  2 Pd   -0.07239   -0.20082   -0.13849
  3 Pd    0.11392    0.13502    0.04939
  4 Pd    0.02140   -0.13645   -0.20065
  5 Pd    0.01087    0.08877   -0.18831
  6 Pd   -0.10799   -0.00127    0.12646
  7 Pd   -0.22133    0.11369    0.01762
  8 Pd   -0.05357   -0.41515   -0.06769
  9 Pd   -0.00663    0.48620   -0.05220
 10 Pd    0.20397   -0.28482    0.01998
 11 Pd    0.29327    0.26662    0.05192
 12 Pd   -0.12403    0.16179   -0.06286
 13 Pd   -0.27653    0.10954    0.04162
 14 Pd   -0.10105    0.22236   -0.06259
 15 Au   -0.18240   -0.49049    0.33553
 16 Pd    0.15747    0.00363    0.01538
 17 Pd    0.31917   -0.21765    0.14784
 18 Pd    0.08421    0.23952    0.20972
 19 Pd    0.02397   -0.01096    0.20897
 20 Pd    0.05347    0.14653    0.19314
 21 Pd   -0.06019   -0.12876    0.03765
 22 Pd   -0.09012    0.10843   -0.01086
 23 Pd   -0.00235    0.12369   -0.27953
 24 Pd   -0.02764    0.01147    0.09795
 25 Pd   -0.04221   -0.08518   -0.07157
 26 Au    0.16335    0.04228   -0.63187
 27 Pd   -0.13920   -0.06003   -0.23501
 28 Au   -0.35056   -0.07456   -0.28759
 29 Au    0.32337   -0.31540   -0.29417
 30 Pd    0.31638   -0.08358   -0.01027
 31 Au   -0.39429    0.50154    0.20771
 32 Pd   -0.37721   -0.18808    0.04507
 33 Au    0.44200    0.28020    0.27525
 34 Pd    0.13653   -0.14616   -0.04536
 35 Pd   -0.04666   -0.04658    0.42381
 36 Pd    0.04566   -0.08679    0.18940
 37 Pd   -0.15781   -0.10792   -0.38815
 38 Au   -0.09692   -0.02347   -0.16461

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297883    0.006960   10.122149    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078218    2.197702   10.066442    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580161    4.009973   10.874390    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803959    1.845345   10.893178    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281788    3.650041   11.687399    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485903    1.474351   11.688633    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961097    3.297191   12.539335    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154931    1.110474   12.528452    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684626    2.889434   13.339146    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894488    0.781358   13.340694    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402629    2.536098   14.167137    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616727    0.393031   14.170331    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062078    2.214391   14.978079    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251995    0.010954   14.988527    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782462    1.854079   15.797331    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.569160    3.981006   15.837143    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500562    1.465837   16.624353    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311565    3.641922   16.637599    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185485    1.123058   17.463012    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974293    3.296222   17.462937    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900498    0.747390   18.280580    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683965    2.918073   18.265030    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578388    0.377212   19.079405    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381997    2.576949   19.052538    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866549    4.397571   10.078809    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659924    6.586118   10.061857    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.398567    6.232495   10.825052    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.060561    5.855895   11.683963    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.731673    5.488073   12.497930    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.517152    5.097621   13.316498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.208702    4.754434   14.164113    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.624716    6.644789   15.005136    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.831592    4.377615   14.988872    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.426432    6.256287   15.831115    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088134    5.847282   16.618279    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.762063    5.490871   17.484422    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489382    5.120482   18.280205    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161283    4.752000   19.041675    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.962204    6.958656   19.064030    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 04:12:28  -116.859056  -1.32
iter:   2 04:12:59  -126.212432  -1.60  -1.91
iter:   3 04:13:38  -114.640162  -1.97  -1.67
iter:   4 04:14:10  -112.479889  -2.57  -2.01
iter:   5 04:14:49  -112.362023  -2.74  -2.37
iter:   6 04:15:21  -112.270817c -2.70  -2.35
iter:   7 04:16:00  -111.973399  -3.43  -2.42
iter:   8 04:16:31  -111.969285  -3.79  -2.79
iter:   9 04:17:10  -111.969845c -4.29  -2.84
iter:  10 04:17:42  -111.963034c -4.58  -2.86
iter:  11 04:18:21  -111.955126c -4.47  -2.94
iter:  12 04:18:52  -111.954013c -4.27  -3.13
iter:  13 04:19:31  -111.953700c -5.00  -3.26
iter:  14 04:20:03  -111.953079c -5.08  -3.39
iter:  15 04:20:34  -111.952798c -4.88  -3.43
iter:  16 04:21:12  -111.952245c -5.49  -3.63
iter:  17 04:21:44  -111.951709c -5.69  -3.58
iter:  18 04:22:23  -111.951694c -5.91  -3.82
iter:  19 04:22:53  -111.951489c -6.06  -3.90
iter:  20 04:23:33  -111.951676c -6.29  -4.01c
iter:  21 04:24:04  -111.951511c -6.63  -4.06c
iter:  22 04:24:42  -111.951677c -6.80  -4.18c
iter:  23 04:25:13  -111.951529c -6.69  -4.20c
iter:  24 04:25:51  -111.951563c -6.52  -4.22c
iter:  25 04:26:23  -111.951592c -7.10  -4.48c
iter:  26 04:26:57  -111.951547c -7.33  -4.62c
iter:  27 04:27:32  -111.951604c -7.32  -4.65c
iter:  28 04:28:04  -111.951546c -7.79c -4.68c

Converged after 28 iterations.

Dipole moment: (3.407684, 2.877369, -0.353981) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -187.464525
Potential:      +22.076320
External:        +0.000000
XC:             +57.354106
Entropy (-ST):   -2.171298
Local:           -2.831798
--------------------------
Free energy:   -113.037195
Extrapolated:  -111.951546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43898    1.41613
  0   291     -0.41283    1.30250
  0   292     -0.39195    1.20490
  0   293     -0.36314    1.06369

  1   290     -0.42481    1.35586
  1   291     -0.38884    1.18994
  1   292     -0.36698    1.08282
  1   293     -0.34759    0.98606


Fermi level: -0.35038

No gap

Forces in eV/Ang:
  0 Pd    0.10940    0.04131    0.29540
  1 Au    0.09982    0.00429   -0.01114
  2 Pd   -0.00587   -0.03401   -0.09872
  3 Pd    0.00266    0.05030   -0.05166
  4 Pd    0.01265   -0.03834   -0.21838
  5 Pd   -0.01342    0.04812   -0.16103
  6 Pd   -0.10218   -0.00740   -0.03731
  7 Pd   -0.03976    0.01990    0.05845
  8 Pd    0.07425    0.06860    0.00053
  9 Pd   -0.02504   -0.13245   -0.00495
 10 Pd    0.05374    0.05670    0.02929
 11 Pd   -0.02874   -0.06871   -0.06428
 12 Pd   -0.09823    0.02866   -0.00034
 13 Pd   -0.02940   -0.04019    0.02104
 14 Pd   -0.12983   -0.07412    0.03050
 15 Au    0.06982    0.27969   -0.10594
 16 Pd    0.14889   -0.01350    0.07334
 17 Pd    0.04255    0.00880   -0.10584
 18 Pd    0.07052    0.09381    0.21515
 19 Pd    0.09710   -0.03126    0.19847
 20 Pd    0.02581    0.01675    0.13993
 21 Pd   -0.06948   -0.09759    0.14800
 22 Pd   -0.00586    0.09351    0.10532
 23 Pd   -0.04633    0.03626   -0.09687
 24 Pd   -0.05548   -0.07475   -0.03656
 25 Pd    0.07008   -0.01575    0.00514
 26 Au    0.00339    0.00934   -0.30481
 27 Pd   -0.22377   -0.06004   -0.10786
 28 Au    0.10138    0.05647    0.17512
 29 Au   -0.05645    0.08546    0.12132
 30 Pd   -0.03968    0.03508   -0.04905
 31 Au    0.07042   -0.19869   -0.02504
 32 Pd    0.07414    0.06094    0.01733
 33 Au   -0.16552   -0.13346   -0.11830
 34 Pd    0.17805   -0.02613   -0.01213
 35 Pd    0.06554   -0.02922    0.20371
 36 Pd   -0.01794   -0.01205    0.02260
 37 Pd   -0.08132   -0.01836   -0.19101
 38 Au   -0.13788    0.00779   -0.08232

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313831    0.013000   10.166172    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.089587    2.198025   10.064642    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577761    4.001460   10.860642    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807047    1.853939   10.888989    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283640    3.642662   11.659593    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484766    1.481577   11.667134    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947739    3.296385   12.538550    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145311    1.115361   12.535004    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691077    2.886374   13.337531    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891704    0.779487   13.338888    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413284    2.535008   14.170696    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.620952    0.392416   14.164884    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048737    2.221381   14.976493    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.242097    0.009449   14.991755    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766381    1.851806   15.798979    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.571968    3.998182   15.834331    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520029    1.464514   16.632409    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323891    3.637474   16.630167    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194943    1.138784   17.490704    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985047    3.292680   17.488863    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904518    0.752758   18.299989    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675208    2.904683   18.281449    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575552    0.389674   19.090160    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377091    2.583794   19.035505    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860061    4.390031   10.077399    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666217    6.582368   10.060629    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.402951    6.234516   10.777565    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033707    5.848131   11.666877    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.733637    5.492145   12.509165    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.519220    5.098786   13.321940    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.212352    4.756045   14.158726    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.622362    6.636365   15.007638    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.830048    4.379354   14.991797    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.420011    6.249229   15.825522    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.110137    5.840942   16.615891    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.767772    5.486664   17.516196    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488631    5.117080   18.287242    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.148879    4.747417   19.012110    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.945383    6.958893   19.051353    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 04:28:57  -113.397919  -1.96
iter:   2 04:29:33  -118.114702  -1.99  -2.14
iter:   3 04:30:06  -113.250881  -2.35  -1.88
iter:   4 04:30:38  -112.130231  -3.10  -2.22
iter:   5 04:31:16  -112.090185  -3.52  -2.73
iter:   6 04:31:48  -112.055870c -3.92  -2.77
iter:   7 04:32:26  -112.046970c -4.37  -3.01
iter:   8 04:32:58  -112.044641c -4.48  -3.14
iter:   9 04:33:36  -112.048150c -4.93  -3.25
iter:  10 04:34:07  -112.043098c -5.05  -3.23
iter:  11 04:34:46  -112.042677c -5.02  -3.42
iter:  12 04:35:17  -112.042439c -5.70  -3.64
iter:  13 04:35:54  -112.042145c -5.76  -3.75
iter:  14 04:36:27  -112.042463c -5.64  -3.85
iter:  15 04:36:58  -112.042094c -6.32  -4.05c
iter:  16 04:37:36  -112.042326c -6.55  -4.10c
iter:  17 04:38:07  -112.042216c -6.83  -4.17c
iter:  18 04:38:46  -112.042286c -6.88  -4.24c
iter:  19 04:39:16  -112.042249c -6.81  -4.29c
iter:  20 04:39:55  -112.042245c -7.20  -4.45c
iter:  21 04:40:26  -112.042261c -7.28  -4.57c
iter:  22 04:41:05  -112.042197c -7.48c -4.73c

Converged after 22 iterations.

Dipole moment: (2.698067, 2.805009, -0.340334) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -190.628287
Potential:      +24.643679
External:        +0.000000
XC:             +57.835461
Entropy (-ST):   -2.155783
Local:           -2.815159
--------------------------
Free energy:   -113.120089
Extrapolated:  -112.042197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44174    1.39669
  0   291     -0.42001    1.30140
  0   292     -0.39956    1.20583
  0   293     -0.36559    1.03891

  1   290     -0.43630    1.37350
  1   291     -0.39533    1.18545
  1   292     -0.36659    1.04391
  1   293     -0.35407    0.98135


Fermi level: -0.35780

No gap

Forces in eV/Ang:
  0 Pd    0.08581    0.01090    0.11675
  1 Au    0.08339   -0.03437   -0.02883
  2 Pd    0.01869    0.07057   -0.02188
  3 Pd   -0.02338    0.00870   -0.02305
  4 Pd   -0.08557    0.03327   -0.12884
  5 Pd   -0.03786    0.03497   -0.05994
  6 Pd    0.00365    0.01403   -0.01992
  7 Pd    0.02028   -0.02537    0.08958
  8 Pd    0.03741    0.07823    0.02138
  9 Pd    0.01757   -0.12116   -0.02103
 10 Pd   -0.06944    0.09840   -0.02740
 11 Pd   -0.08681   -0.04045   -0.07847
 12 Pd    0.03159   -0.07339    0.05643
 13 Pd    0.05302   -0.04431    0.01228
 14 Pd    0.00962   -0.03262    0.03780
 15 Au   -0.00631    0.02709    0.01663
 16 Pd   -0.04711   -0.01227    0.00054
 17 Pd   -0.01190    0.07165   -0.13719
 18 Pd    0.14552   -0.01053    0.08087
 19 Pd    0.08543   -0.01064    0.10503
 20 Pd    0.00476   -0.06889    0.06972
 21 Pd    0.00574   -0.01748    0.01718
 22 Pd   -0.02218   -0.00208    0.00900
 23 Pd   -0.05730    0.03069    0.00603
 24 Pd   -0.00950   -0.00839    0.01955
 25 Pd    0.05835   -0.01373    0.04282
 26 Au   -0.06407   -0.03535   -0.12550
 27 Pd   -0.09397   -0.05573   -0.00011
 28 Au    0.01094    0.00380    0.03147
 29 Au    0.01335    0.06402   -0.11755
 30 Pd   -0.07800    0.05199   -0.06699
 31 Au   -0.01574   -0.05376    0.07168
 32 Pd    0.09982   -0.00522    0.03279
 33 Au   -0.01145   -0.00291    0.00260
 34 Pd    0.04853    0.01825   -0.04488
 35 Pd    0.08434   -0.01037    0.10876
 36 Pd   -0.03237    0.01895   -0.02232
 37 Pd   -0.04568    0.02734   -0.08199
 38 Au   -0.11703    0.01085    0.01541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334850    0.017853   10.207192    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.106735    2.193147   10.059452    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578648    4.005855   10.850240    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806234    1.860267   10.884485    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272312    3.642871   11.627256    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478960    1.490605   11.647479    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941522    3.298059   12.536770    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141768    1.115003   12.550827    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698540    2.891727   13.339185    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893008    0.766700   13.334524    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409976    2.545545   14.168445    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613478    0.389320   14.151899    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046374    2.215512   14.983266    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.242539    0.003667   14.995329    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759974    1.848656   15.804408    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.570177    4.003700   15.839326    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523067    1.462238   16.635996    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.330859    3.643519   16.608973    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.220780    1.146465   17.516181    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002084    3.289556   17.517084    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907468    0.746695   18.320243    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671733    2.895174   18.291147    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570170    0.395751   19.095791    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366773    2.592440   19.026185    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855694    4.385827   10.080731    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676762    6.577881   10.065491    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.397363    6.230731   10.732722    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007480    5.836210   11.657149    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.732097    5.493542   12.515129    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.525626    5.104960   13.303952    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.206169    4.763268   14.146724    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.614696    6.630751   15.021336    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.839567    4.377213   14.998241    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.420656    6.249029   15.826667    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.127775    5.839308   16.607924    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781771    5.482905   17.549785    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484166    5.117429   18.289063    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135388    4.748249   18.983694    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.920461    6.960292   19.046478    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 04:41:51  -113.310225  -1.98
iter:   2 04:42:29  -113.707584  -2.17  -2.15
iter:   3 04:43:00  -113.818598  -2.57  -2.18
iter:   4 04:43:38  -112.135721  -3.16  -2.10
iter:   5 04:44:09  -112.112580  -4.03  -2.83
iter:   6 04:44:47  -112.106947c -4.20  -2.96
iter:   7 04:45:19  -112.104725c -4.38  -3.01
iter:   8 04:45:49  -112.098262c -4.44  -3.11
iter:   9 04:46:27  -112.096837c -4.92  -3.29
iter:  10 04:46:58  -112.099816c -5.04  -3.41
iter:  11 04:47:37  -112.096385c -5.23  -3.41
iter:  12 04:48:07  -112.096419c -5.65  -3.59
iter:  13 04:48:46  -112.096285c -5.89  -3.77
iter:  14 04:49:18  -112.096106c -5.69  -3.83
iter:  15 04:49:56  -112.096138c -6.12  -4.10c
iter:  16 04:50:28  -112.095991c -6.56  -4.15c
iter:  17 04:51:06  -112.096147c -6.85  -4.18c
iter:  18 04:51:37  -112.095990c -6.76  -4.20c
iter:  19 04:52:12  -112.096035c -7.02  -4.31c
iter:  20 04:52:46  -112.096021c -7.14  -4.41c
iter:  21 04:53:18  -112.096035c -7.29  -4.49c
iter:  22 04:53:57  -112.096089c -7.45c -4.68c

Converged after 22 iterations.

Dipole moment: (2.513387, 2.526371, -0.304433) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.839827
Potential:      +26.428303
External:        +0.000000
XC:             +58.192264
Entropy (-ST):   -2.138229
Local:           -2.807715
--------------------------
Free energy:   -113.165203
Extrapolated:  -112.096089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44684    1.38083
  0   291     -0.42693    1.29269
  0   292     -0.40804    1.20413
  0   293     -0.37180    1.02582

  1   290     -0.44713    1.38208
  1   291     -0.40368    1.18316
  1   292     -0.36964    1.01506
  1   293     -0.35867    0.96023


Fermi level: -0.36663

No gap

Forces in eV/Ang:
  0 Pd    0.03621   -0.01203   -0.01603
  1 Au    0.01928   -0.03864    0.00749
  2 Pd   -0.01899    0.05331   -0.01753
  3 Pd    0.00610   -0.00706    0.01158
  4 Pd   -0.02963   -0.03217   -0.07188
  5 Pd   -0.03298   -0.01314    0.01716
  6 Pd    0.01260   -0.01713    0.03262
  7 Pd    0.02252    0.03232    0.07722
  8 Pd   -0.02391    0.04266    0.00900
  9 Pd    0.02512   -0.01502    0.01283
 10 Pd   -0.06515    0.03161   -0.04174
 11 Pd   -0.03009    0.02021   -0.05527
 12 Pd    0.06662   -0.02478    0.03170
 13 Pd    0.00489    0.01686   -0.00455
 14 Pd    0.04144   -0.04412    0.01496
 15 Au    0.01326   -0.02939    0.00869
 16 Pd   -0.02115   -0.00449   -0.04661
 17 Pd   -0.01579    0.00148   -0.06261
 18 Pd    0.01937    0.01132    0.03056
 19 Pd    0.01684    0.02875    0.01926
 20 Pd    0.01381   -0.06731    0.03791
 21 Pd    0.03543    0.02018   -0.00043
 22 Pd   -0.02879   -0.03496   -0.01897
 23 Pd   -0.01166    0.00945    0.00501
 24 Pd    0.01938    0.03238    0.02677
 25 Pd    0.00940    0.00331    0.02020
 26 Au   -0.00137   -0.00131   -0.06189
 27 Pd   -0.00823   -0.00445    0.04394
 28 Au   -0.03637   -0.02364   -0.00898
 29 Au   -0.02373    0.04998   -0.05944
 30 Pd   -0.00285   -0.01293   -0.03473
 31 Au    0.04651   -0.03210    0.05328
 32 Pd    0.00735   -0.05191    0.02544
 33 Au   -0.00014    0.01779   -0.01401
 34 Pd    0.01680    0.02604   -0.03879
 35 Pd    0.00525    0.01262    0.05702
 36 Pd   -0.01377    0.01842   -0.02159
 37 Pd   -0.01750    0.02156   -0.01226
 38 Au   -0.05313    0.01359    0.03982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.347532    0.018406   10.222396    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.115259    2.186765   10.058968    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575742    4.012517   10.842968    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807547    1.862348   10.884404    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265995    3.637078   11.605058    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472918    1.492177   11.641508    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939453    3.295942   12.540875    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142174    1.120335   12.566191    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697973    2.897810   13.340446    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896285    0.761981   13.334931    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402297    2.551773   14.162811    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608696    0.391610   14.140474    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052606    2.212140   14.988829    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.241309    0.004549   14.996111    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761381    1.841742   15.807909    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.571856    4.003238   15.841577    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524328    1.460882   16.631775    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332733    3.644088   16.594447    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231024    1.152717   17.531121    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010128    3.292192   17.530791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910784    0.737129   18.333585    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674267    2.893370   18.296119    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564395    0.394557   19.096267    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361987    2.597012   19.021541    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856239    4.388067   10.085052    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681470    6.576581   10.069085    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.396838    6.230083   10.705213    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.995669    5.831500   11.657817    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.726658    5.491207   12.516812    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.524547    5.113072   13.292250    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205362    4.763304   14.138287    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.618494    6.624218   15.032457    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842036    4.369650   15.003759    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.420218    6.250569   15.824376    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.137989    5.841276   16.600313    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786589    5.483020   17.571157    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481181    5.119366   18.287919    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127623    4.750505   18.970078    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.904513    6.962493   19.048513    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 04:54:50  -112.399423  -2.49
iter:   2 04:55:21  -113.317437  -2.71  -2.49
iter:   3 04:55:51  -112.657384  -2.95  -2.21
iter:   4 04:56:30  -112.126850  -3.62  -2.34
iter:   5 04:57:01  -112.119389  -4.25  -3.11
iter:   6 04:57:39  -112.116991c -4.83  -3.20
iter:   7 04:58:09  -112.114396c -4.75  -3.30
iter:   8 04:58:47  -112.113693c -5.07  -3.49
iter:   9 04:59:19  -112.115960c -5.37  -3.60
iter:  10 04:59:56  -112.113278c -5.57  -3.53
iter:  11 05:00:26  -112.113537c -5.71  -3.63
iter:  12 05:00:57  -112.113410c -5.93  -3.88
iter:  13 05:01:35  -112.113404c -6.17  -3.94
iter:  14 05:02:06  -112.113309c -6.41  -4.12c
iter:  15 05:02:44  -112.113358c -6.52  -4.27c
iter:  16 05:03:14  -112.113082c -6.77  -4.35c
iter:  17 05:03:53  -112.113218c -6.93  -4.12c
iter:  18 05:04:24  -112.113193c -7.27  -4.49c
iter:  19 05:05:02  -112.113202c -7.62c -4.56c

Converged after 19 iterations.

Dipole moment: (2.317285, 2.309098, -0.278001) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.788430
Potential:      +27.183974
External:        +0.000000
XC:             +58.363465
Entropy (-ST):   -2.129771
Local:           -2.807326
--------------------------
Free energy:   -113.178087
Extrapolated:  -112.113202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44983    1.37060
  0   291     -0.43022    1.28313
  0   292     -0.41233    1.19896
  0   293     -0.37679    1.02393

  1   290     -0.45307    1.38448
  1   291     -0.40819    1.17898
  1   292     -0.37311    1.00554
  1   293     -0.36093    0.94467


Fermi level: -0.37200

No gap

Forces in eV/Ang:
  0 Pd   -0.00485   -0.00856   -0.02862
  1 Au    0.01078   -0.01940    0.02226
  2 Pd   -0.01550    0.01449    0.00034
  3 Pd    0.00150    0.00584    0.01725
  4 Pd   -0.01484   -0.02101   -0.01868
  5 Pd    0.00240   -0.01412    0.02460
  6 Pd    0.01088   -0.02055    0.00277
  7 Pd    0.01066    0.01091    0.00751
  8 Pd   -0.03229    0.02467   -0.00593
  9 Pd    0.00536    0.01144    0.00716
 10 Pd   -0.02120    0.01801   -0.04361
 11 Pd   -0.00007    0.01402   -0.02186
 12 Pd    0.03309   -0.02850    0.03781
 13 Pd    0.02468    0.02072   -0.00090
 14 Pd    0.04278   -0.00954    0.02714
 15 Au   -0.00726   -0.03209    0.00937
 16 Pd   -0.01501   -0.00305   -0.02733
 17 Pd   -0.00305   -0.00636   -0.00456
 18 Pd   -0.00967    0.00008   -0.00593
 19 Pd   -0.00515    0.01343   -0.01274
 20 Pd    0.00092   -0.01007    0.00533
 21 Pd    0.02490    0.01328   -0.01626
 22 Pd   -0.01251   -0.02150   -0.03233
 23 Pd    0.00257   -0.00104    0.00216
 24 Pd    0.00571    0.01466    0.01622
 25 Pd   -0.01434    0.01784    0.01541
 26 Au    0.02430   -0.01455   -0.01452
 27 Pd    0.03449    0.01649    0.02480
 28 Au   -0.03533    0.00933    0.01196
 29 Au    0.00006    0.00729   -0.04707
 30 Pd   -0.00918   -0.02044   -0.01381
 31 Au   -0.01379   -0.01454    0.02652
 32 Pd    0.00155   -0.01721    0.02208
 33 Au    0.04024   -0.00595   -0.02240
 34 Pd   -0.01665    0.01852   -0.00984
 35 Pd   -0.03097    0.01810    0.01023
 36 Pd    0.00191    0.00003   -0.01273
 37 Pd   -0.00285    0.01003    0.00886
 38 Au   -0.01951    0.00874    0.03447

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349786    0.017634   10.222994    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.118736    2.183191   10.061599    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573295    4.015501   10.841198    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807909    1.863661   10.886209    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263016    3.633275   11.597504    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472015    1.490933   11.642667    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939921    3.292956   12.541674    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143498    1.122705   12.570293    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694309    2.902678   13.339990    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897422    0.761445   13.335896    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398399    2.555695   14.156484    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607434    0.393207   14.135230    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057406    2.208003   14.994620    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.244187    0.006983   14.996239    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766306    1.838714   15.812161    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.571766    4.001055   15.842352    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523416    1.460170   16.627999    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332733    3.643609   16.590478    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232091    1.154250   17.534235    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011523    3.294176   17.532743    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911622    0.734100   18.337390    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677483    2.894217   18.295823    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561793    0.392119   19.092929    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361150    2.597859   19.020588    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856750    4.389872   10.087604    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680988    6.578528   10.071754    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.399668    6.228164   10.696988    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.996593    5.832372   11.660568    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.722054    5.492311   12.519797    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.523838    5.116172   13.285068    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.203619    4.761030   14.134724    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.618111    6.619748   15.037555    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.843374    4.366581   15.007604    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.423937    6.249175   15.820320    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.138723    5.843897   16.597636    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784038    5.485159   17.577275    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480731    5.119717   18.286123    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125467    4.752142   18.967821    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.898397    6.964049   19.052826    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:05:49  -112.125299  -3.31
iter:   2 05:06:27  -112.119938  -4.16  -3.28
iter:   3 05:06:59  -112.129293c -4.67  -3.39
iter:   4 05:07:37  -112.118788c -5.01  -3.20
iter:   5 05:08:07  -112.117848c -5.50  -3.50
iter:   6 05:08:45  -112.117630c -5.61  -3.70
iter:   7 05:09:17  -112.117404c -5.65  -3.85
iter:   8 05:09:48  -112.117379c -6.05  -4.06c
iter:   9 05:10:25  -112.117576c -6.36  -4.18c
iter:  10 05:10:56  -112.117272c -6.51  -4.22c
iter:  11 05:11:35  -112.117453c -6.54  -3.98
iter:  12 05:12:06  -112.117481c -6.85  -4.36c
iter:  13 05:12:44  -112.117423c -7.23  -4.52c
iter:  14 05:13:15  -112.117399c -7.32  -4.65c
iter:  15 05:13:53  -112.117385c -7.46c -4.81c

Converged after 15 iterations.

Dipole moment: (2.526431, 2.166435, -0.261566) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.998120
Potential:      +27.363273
External:        +0.000000
XC:             +58.386970
Entropy (-ST):   -2.129408
Local:           -2.804804
--------------------------
Free energy:   -113.182089
Extrapolated:  -112.117385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44992    1.36658
  0   291     -0.43027    1.27864
  0   292     -0.41262    1.19538
  0   293     -0.37741    1.02187

  1   290     -0.45401    1.38413
  1   291     -0.40887    1.17732
  1   292     -0.37389    1.00431
  1   293     -0.36156    0.94271


Fermi level: -0.37303

No gap

Forces in eV/Ang:
  0 Pd   -0.01470   -0.00303   -0.01112
  1 Au    0.00043   -0.00232    0.00772
  2 Pd   -0.00717    0.00455   -0.00119
  3 Pd    0.01214   -0.00665    0.01282
  4 Pd    0.00210    0.00020   -0.01520
  5 Pd   -0.00053   -0.00782    0.01056
  6 Pd   -0.00583   -0.00235    0.01545
  7 Pd    0.00125    0.00551   -0.00518
  8 Pd   -0.01733    0.00575    0.00416
  9 Pd    0.00506    0.00924    0.01492
 10 Pd    0.00346    0.00294   -0.01539
 11 Pd    0.01161    0.01027   -0.01151
 12 Pd    0.00852   -0.00542    0.01569
 13 Pd   -0.00929    0.01557    0.00730
 14 Pd    0.01420   -0.01187    0.01093
 15 Au    0.00140   -0.01052   -0.00331
 16 Pd    0.00934    0.00347   -0.02008
 17 Pd    0.00399   -0.01218    0.00123
 18 Pd   -0.01674   -0.00168    0.00474
 19 Pd   -0.00473    0.00361   -0.00788
 20 Pd   -0.00086    0.00777   -0.00526
 21 Pd    0.00497    0.00517   -0.00297
 22 Pd   -0.00112   -0.00587   -0.02752
 23 Pd    0.00423   -0.00549   -0.00590
 24 Pd   -0.00302    0.00617    0.01012
 25 Pd    0.00094    0.00605    0.02015
 26 Au    0.02195   -0.00992   -0.00927
 27 Pd    0.01355    0.00590    0.01095
 28 Au   -0.01461    0.01131    0.01022
 29 Au    0.00169    0.00114   -0.02584
 30 Pd    0.01572   -0.01697   -0.01135
 31 Au    0.00112   -0.00258    0.01743
 32 Pd   -0.02136   -0.01075    0.01456
 33 Au    0.01669   -0.01696   -0.02392
 34 Pd   -0.00681    0.00839    0.00052
 35 Pd   -0.02614    0.00919    0.00849
 36 Pd    0.00089   -0.00368   -0.01236
 37 Pd    0.00135    0.00253    0.00143
 38 Au   -0.00965    0.00930    0.01723

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.229    12.229   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     63.673    63.673   1.3% ||
Hamiltonian:                                11.340     0.056   0.0% |
 Atomic:                                     1.546     0.539   0.0% |
  XC Correction:                             1.007     1.007   0.0% |
 Calculate atomic Hamiltonians:              4.889     4.889   0.1% |
 Communicate:                                0.190     0.190   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 4.611     4.611   0.1% |
LCAO initialization:                        86.205     0.544   0.0% |
 LCAO eigensolver:                           6.605     0.002   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.019     0.019   0.0% |
  Orbital Layouts:                           0.447     0.447   0.0% |
  Potential matrix:                          6.025     6.025   0.1% |
  Sum over cells:                            0.057     0.057   0.0% |
 LCAO to grid:                              77.534    77.534   1.5% ||
 Set positions (LCAO WFS):                   1.522     0.364   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.753     0.753   0.0% |
  ST tci:                                    0.300     0.300   0.0% |
  mktci:                                     0.103     0.103   0.0% |
PWDescriptor:                                0.594     0.594   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                4879.409   140.363   2.8% ||
 Davidson:                                4141.075   838.656  16.5% |------|
  Apply H:                                 405.337   396.675   7.8% |--|
   HMM T:                                    8.662     8.662   0.2% |
  Subspace diag:                           729.560     0.033   0.0% |
   calc_h_matrix:                          524.075   130.726   2.6% ||
    Apply H:                               393.349   384.187   7.5% |--|
     HMM T:                                  9.162     9.162   0.2% |
   diagonalize:                             13.884    13.884   0.3% |
   rotate_psi:                             191.568   191.568   3.8% |-|
  calc. matrices:                         1593.934   791.404  15.6% |-----|
   Apply H:                                802.530   785.289  15.4% |-----|
    HMM T:                                  17.240    17.240   0.3% |
  diagonalize:                             257.870   257.870   5.1% |-|
  rotate_psi:                              315.719   315.719   6.2% |-|
 Density:                                  347.032     0.006   0.0% |
  Atomic density matrices:                   1.023     1.023   0.0% |
  Mix:                                     141.688   141.688   2.8% ||
  Multipole moments:                         0.085     0.085   0.0% |
  Pseudo density:                          204.229   204.224   4.0% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              235.229     1.379   0.0% |
  Atomic:                                   34.546    13.787   0.3% |
   XC Correction:                           20.760    20.760   0.4% |
  Calculate atomic Hamiltonians:           104.221   104.221   2.0% ||
  Communicate:                               2.312     2.312   0.0% |
  Poisson:                                   0.811     0.811   0.0% |
  XC 3D grid:                               91.960    91.960   1.8% ||
 Orthonormalize:                            15.711     0.002   0.0% |
  calc_s_matrix:                             2.711     2.711   0.1% |
  inverse-cholesky:                          0.324     0.324   0.0% |
  projections:                               8.714     8.714   0.2% |
  rotate_psi_s:                              3.960     3.960   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.842    35.842   0.7% |
-------------------------------------------------------------------
Total:                                              5089.318 100.0%

Memory usage: 951.09 MiB
Date: Mon Mar 27 05:14:04 2023
