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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 05:30:20 2023
Arch:   x86_64
Pid:    95899
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: 173.91 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      Pd     Pd                
        Au             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Pd             Pd          
              Au      Au    PPd                
        Pd             Pd             Au       
                APd    Pd       Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 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 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:32:46  -147.000633
iter:   2 05:33:31  -139.683523  -1.25  -1.20
iter:   3 05:34:18  -143.386291  -1.55  -1.25
iter:   4 05:35:04  -135.787303  -1.39  -1.24
iter:   5 05:35:50  -126.462636  -0.76  -1.30
iter:   6 05:36:35  -121.631228  -1.28  -1.55
iter:   7 05:37:21  -115.891902  -1.86  -1.74
iter:   8 05:38:07  -113.935842  -2.03  -1.82
iter:   9 05:38:55  -113.145177  -2.18  -1.92
iter:  10 05:39:40  -113.604172  -2.45  -2.06
iter:  11 05:40:26  -113.145849  -3.02  -2.10
iter:  12 05:41:13  -113.038613  -3.10  -2.15
iter:  13 05:41:58  -112.820672  -3.43  -2.16
iter:  14 05:42:45  -112.676627  -3.00  -2.25
iter:  15 05:43:32  -112.652266c -3.18  -2.45
iter:  16 05:44:18  -112.657038c -3.88  -2.62
iter:  17 05:45:05  -112.624763c -4.04  -2.66
iter:  18 05:45:52  -112.599012c -3.71  -2.74
iter:  19 05:46:38  -112.595450c -4.28  -3.01
iter:  20 05:47:23  -112.596439c -4.67  -3.13
iter:  21 05:48:09  -112.593456c -4.99  -3.13
iter:  22 05:48:57  -112.593538c -5.15  -3.25
iter:  23 05:49:44  -112.592166c -5.36  -3.33
iter:  24 05:50:29  -112.597583c -5.43  -3.47
iter:  25 05:51:15  -112.591472c -5.46  -3.33
iter:  26 05:52:01  -112.591968c -6.32  -3.87
iter:  27 05:52:47  -112.591699c -6.29  -3.90
iter:  28 05:53:31  -112.591891c -6.55  -3.99
iter:  29 05:54:17  -112.591811c -6.69  -4.06c
iter:  30 05:55:04  -112.592501c -6.72  -4.11c
iter:  31 05:55:50  -112.591833c -6.86  -3.98
iter:  32 05:56:34  -112.592101c -7.08  -4.22c
iter:  33 05:57:19  -112.591978c -7.39  -4.34c
iter:  34 05:58:06  -112.592032c -7.38  -4.39c
iter:  35 05:58:53  -112.591941c -7.38  -4.52c
iter:  36 05:59:39  -112.592102c -7.72c -4.67c

Converged after 36 iterations.

Dipole moment: (-1.196093, 0.057620, -0.032220) |e|*Ang

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

Kinetic:       -193.989080
Potential:      +26.525589
External:        +0.000000
XC:             +58.738224
Entropy (-ST):   -2.198270
Local:           -2.767699
--------------------------
Free energy:   -113.691237
Extrapolated:  -112.592102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43617    1.44071
  0   291     -0.39874    1.27840
  0   292     -0.38603    1.21882
  0   293     -0.36013    1.09265

  1   290     -0.40008    1.28458
  1   291     -0.37316    1.15675
  1   292     -0.35416    1.06299
  1   293     -0.33555    0.97001


Fermi level: -0.34155

No gap

Forces in eV/Ang:
  0 Pd    0.10249    0.05578    0.50918
  1 Au   -0.00390    0.16245   -0.05641
  2 Au    0.10688   -0.30079   -0.55372
  3 Pd    0.05569    0.10407   -0.11780
  4 Pd    0.08828   -0.08501   -0.08115
  5 Pd    0.20740   -0.05219   -0.38490
  6 Pd   -0.19415    0.18049    0.10338
  7 Pd   -0.27049    0.05632    0.19747
  8 Au   -0.13409    0.10487    0.16676
  9 Pd   -0.33160    0.09071    0.34446
 10 Pd    0.30472    0.12213    0.16395
 11 Au    0.20861   -0.12446    0.33444
 12 Pd   -0.07082   -0.03542   -0.02889
 13 Pd    0.15015   -0.03043    0.06385
 14 Pd   -0.14382    0.13396    0.10548
 15 Pd    0.00200    0.11186    0.15876
 16 Pd    0.08941    0.09480    0.12380
 17 Pd    0.07482   -0.02912    0.00971
 18 Pd    0.06411    0.20015    0.07782
 19 Pd   -0.03511    0.10328    0.14264
 20 Au   -0.01303    0.06757    0.41547
 21 Pd    0.09684    0.03040   -0.12521
 22 Pd   -0.02999    0.00764   -0.08996
 23 Pd    0.00706    0.14776   -0.29885
 24 Pd   -0.19377    0.01338    0.16058
 25 Au   -0.06826   -0.12774   -0.47922
 26 Au    0.32832   -0.06726   -0.60003
 27 Pd    0.03578   -0.15119   -0.27573
 28 Pd   -0.29493    0.16663    0.28740
 29 Pd    0.04644   -0.03682    0.40142
 30 Pd    0.12573   -0.13927    0.11529
 31 Pd   -0.11488   -0.04719   -0.22517
 32 Pd   -0.11927    0.07431    0.04303
 33 Pd    0.05679   -0.15075    0.00728
 34 Pd    0.01455   -0.14098   -0.09832
 35 Pd    0.06487   -0.18051    0.16231
 36 Pd    0.08797   -0.20897   -0.05782
 37 Pd   -0.17064   -0.08102   -0.42207
 38 Au   -0.12756   -0.03406   -0.15172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289898    0.005578   10.119932    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074092    2.214457   10.063372    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.598088    3.999977   10.832867    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798136    1.842251   10.876459    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288477    3.655185   11.699350    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.505557    1.460256   11.668974    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952483    3.315367   12.537028    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150016    1.104738   12.546437    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.676575    2.941436   13.362590    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.861991    0.741809   13.380361    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412705    2.576793   14.181535    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.608261    0.353923   14.198584    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067399    2.194670   14.981477    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294664   -0.003043   14.990750    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778186    1.845239   15.814139    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587600    4.041241   15.819466    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493757    1.474954   16.635196    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287130    3.660774   16.623787    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183476    1.119121   17.449823    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968387    3.307646   17.456305    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.893848    0.739495   18.302813    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699667    2.933989   18.248745    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584401    0.367133   19.071495    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382939    2.579357   19.050607    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.849937    4.397762   10.085072    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.657321    6.581862   10.021092    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.415065    6.221541   10.828236    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.078059    5.846779   11.679891    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737237    5.512193   12.555430    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489461    5.125479   13.386057    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189638    4.748866   14.176669    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652658    6.589917   14.961848    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.857387    4.403855   14.988668    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387912    6.213193   15.804319    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.075936    5.847801   16.612984    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773218    5.477479   17.458272    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493613    5.108264   18.255484    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160001    4.754691   19.038285    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.959142    6.957598   19.065319    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:00:59  -122.445158  -1.43
iter:   2 06:01:49  -165.286612  -1.05  -1.74
iter:   3 06:02:37  -118.209832  -1.72  -1.37
iter:   4 06:03:24  -113.351515  -2.11  -1.93
iter:   5 06:04:13  -112.974343  -2.77  -2.35
iter:   6 06:05:01  -112.949652  -3.14  -2.52
iter:   7 06:05:50  -113.015053c -3.53  -2.56
iter:   8 06:06:39  -112.871874c -3.60  -2.51
iter:   9 06:07:29  -112.836003c -3.73  -2.75
iter:  10 06:08:19  -112.837794c -4.43  -3.02
iter:  11 06:09:07  -112.832465c -4.90  -3.06
iter:  12 06:09:56  -112.833005c -4.84  -3.14
iter:  13 06:10:44  -112.832015c -4.63  -3.22
iter:  14 06:11:33  -112.835664c -5.09  -3.29
iter:  15 06:12:23  -112.831104c -5.20  -3.30
iter:  16 06:13:12  -112.830834c -5.25  -3.47
iter:  17 06:14:01  -112.829976c -5.56  -3.75
iter:  18 06:14:50  -112.830247c -5.72  -3.68
iter:  19 06:15:39  -112.829954c -6.33  -3.98
iter:  20 06:16:28  -112.830343c -6.20  -4.02c
iter:  21 06:17:15  -112.829824c -6.58  -3.97
iter:  22 06:18:03  -112.829915c -6.60  -4.17c
iter:  23 06:18:53  -112.829754c -6.98  -4.29c
iter:  24 06:19:43  -112.829935c -7.15  -4.41c
iter:  25 06:20:32  -112.829849c -7.18  -4.39c
iter:  26 06:21:21  -112.829929c -7.50c -4.61c

Converged after 26 iterations.

Dipole moment: (-2.038302, 0.154592, -0.029097) |e|*Ang

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

Kinetic:       -199.073613
Potential:      +30.619762
External:        +0.000000
XC:             +59.501024
Entropy (-ST):   -2.195381
Local:           -2.779412
--------------------------
Free energy:   -113.927619
Extrapolated:  -112.829929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44092    1.41957
  0   291     -0.40936    1.28154
  0   292     -0.39023    1.19133
  0   293     -0.37304    1.10734

  1   290     -0.41014    1.28512
  1   291     -0.37919    1.13764
  1   292     -0.36588    1.07184
  1   293     -0.34172    0.95119


Fermi level: -0.35149

No gap

Forces in eV/Ang:
  0 Pd    0.07737    0.05895    0.25789
  1 Au    0.01531    0.05202    0.02576
  2 Au    0.06912    0.01248   -0.16086
  3 Pd   -0.03712   -0.01857    0.07109
  4 Pd   -0.07197    0.03709   -0.03954
  5 Pd   -0.03834    0.03316   -0.06038
  6 Pd   -0.06960   -0.00034    0.04544
  7 Pd   -0.02887    0.01783    0.05071
  8 Au    0.08195   -0.03863   -0.06340
  9 Pd    0.00079   -0.06448   -0.08357
 10 Pd   -0.02613    0.03304    0.04399
 11 Au    0.05132    0.01882   -0.10559
 12 Pd    0.00032    0.01203    0.09515
 13 Pd   -0.02183    0.00679    0.10272
 14 Pd   -0.08393    0.00407    0.15104
 15 Pd   -0.02684    0.02227    0.06023
 16 Pd    0.04402    0.00673    0.02993
 17 Pd    0.06489   -0.02962   -0.09370
 18 Pd    0.13193    0.03060    0.07010
 19 Pd    0.03027    0.00872    0.11278
 20 Au   -0.03527   -0.02624    0.18152
 21 Pd    0.00700   -0.02759   -0.03702
 22 Pd   -0.03000    0.01134   -0.08113
 23 Pd    0.00628    0.03235   -0.11560
 24 Pd   -0.04909   -0.00444    0.13301
 25 Au    0.11770   -0.06582   -0.07892
 26 Au    0.00098   -0.00028   -0.17896
 27 Pd   -0.13364   -0.06240   -0.05885
 28 Pd    0.02282    0.01472   -0.09121
 29 Pd    0.02093   -0.01566   -0.11727
 30 Pd    0.06780   -0.02122    0.00429
 31 Pd   -0.00537    0.02012    0.16385
 32 Pd   -0.04427   -0.00293    0.12317
 33 Pd   -0.03359    0.02349    0.11397
 34 Pd    0.06785    0.01827   -0.07880
 35 Pd    0.04102   -0.00550    0.08915
 36 Pd    0.01648   -0.03213   -0.02554
 37 Pd   -0.09524   -0.02712   -0.23176
 38 Au   -0.10643   -0.01888   -0.14965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301152    0.013728   10.160635    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.075859    2.223805   10.065395    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608434    3.995749   10.802983    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794734    1.842000   10.882763    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281505    3.658025   11.693051    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.504897    1.463249   11.654385    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940418    3.318764   12.544460    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141393    1.107955   12.556294    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.683873    2.938789   13.358144    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.855771    0.735784   13.376874    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.415366    2.583092   14.189946    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.618404    0.353815   14.192258    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066089    2.195442   14.992367    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294899   -0.002806   15.004315    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765356    1.848280   15.834306    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584411    4.046049   15.829731    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500753    1.477569   16.641151    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296357    3.656658   16.612708    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200559    1.126611   17.459733    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971358    3.310661   17.472580    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.889359    0.737627   18.332549    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702353    2.931250   18.241910    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580223    0.368642   19.060028    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383829    2.586060   19.031017    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.840346    4.397483   10.104122    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.670172    6.571516   10.002477    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.421435    6.220226   10.795293    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062673    5.836398   11.667565    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734364    5.517136   12.549936    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492861    5.122895   13.379602    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200184    4.743663   14.179380    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649824    6.591438   14.977259    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849794    4.404917   15.004296    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384956    6.213146   15.818160    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084371    5.847313   16.601638    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779385    5.473380   17.472081    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.497270    5.100421   18.251312    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.145301    4.749887   19.002383    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.943917    6.954680   19.044438    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:22:38  -115.597448  -2.04
iter:   2 06:23:28  -136.277252  -1.50  -1.98
iter:   3 06:24:16  -115.039788  -2.10  -1.57
iter:   4 06:25:06  -113.065002  -2.60  -2.14
iter:   5 06:25:57  -112.932270  -3.25  -2.62
iter:   6 06:26:48  -112.912378c -3.73  -2.83
iter:   7 06:27:35  -112.917844c -4.36  -3.01
iter:   8 06:28:26  -112.900479c -4.25  -2.94
iter:   9 06:29:16  -112.900240c -4.71  -3.21
iter:  10 06:30:05  -112.899008c -5.26  -3.31
iter:  11 06:30:55  -112.897502c -5.17  -3.39
iter:  12 06:31:44  -112.898166c -5.22  -3.54
iter:  13 06:32:35  -112.897582c -5.59  -3.69
iter:  14 06:33:24  -112.897754c -5.93  -3.63
iter:  15 06:34:12  -112.897303c -5.89  -3.84
iter:  16 06:35:02  -112.897465c -6.17  -3.93
iter:  17 06:35:52  -112.897504c -6.13  -4.02c
iter:  18 06:36:38  -112.897190c -6.32  -4.00
iter:  19 06:37:27  -112.897278c -6.86  -4.21c
iter:  20 06:38:17  -112.897046c -6.72  -4.23c
iter:  21 06:39:07  -112.897190c -7.14  -4.32c
iter:  22 06:39:56  -112.897118c -7.21  -4.54c
iter:  23 06:40:44  -112.897166c -7.33  -4.60c
iter:  24 06:41:33  -112.897196c -7.52c -4.81c

Converged after 24 iterations.

Dipole moment: (-3.312411, -0.153604, 0.015132) |e|*Ang

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

Kinetic:       -199.586131
Potential:      +30.997998
External:        +0.000000
XC:             +59.552217
Entropy (-ST):   -2.186625
Local:           -2.767967
--------------------------
Free energy:   -113.990508
Extrapolated:  -112.897196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44526    1.40809
  0   291     -0.41816    1.28934
  0   292     -0.39671    1.18828
  0   293     -0.38264    1.11964

  1   290     -0.41704    1.28418
  1   291     -0.38348    1.12380
  1   292     -0.37440    1.07887
  1   293     -0.34558    0.93503


Fermi level: -0.35860

No gap

Forces in eV/Ang:
  0 Pd    0.07142    0.03243    0.09612
  1 Au    0.00643   -0.00827    0.04721
  2 Au    0.00688    0.01035   -0.08462
  3 Pd   -0.02808   -0.00009    0.04918
  4 Pd   -0.06972    0.01741   -0.02535
  5 Pd   -0.07004    0.04812    0.00283
  6 Pd    0.02032   -0.04492    0.07657
  7 Pd    0.02504    0.00713    0.07056
  8 Au   -0.00231    0.00949   -0.00214
  9 Pd    0.05504   -0.03898   -0.02910
 10 Pd   -0.06210    0.00936   -0.00729
 11 Au   -0.05570    0.00686   -0.04718
 12 Pd    0.04096   -0.03069    0.04026
 13 Pd   -0.00385    0.00770    0.01199
 14 Pd    0.00190   -0.05771    0.00503
 15 Pd   -0.02224   -0.01977   -0.06078
 16 Pd    0.00099   -0.02841   -0.06117
 17 Pd    0.02157   -0.00442   -0.11140
 18 Pd    0.08591    0.00791    0.05763
 19 Pd    0.04390   -0.00868    0.10630
 20 Au   -0.02177   -0.01035    0.14591
 21 Pd   -0.02332   -0.03481    0.03940
 22 Pd   -0.02641    0.02049   -0.02789
 23 Pd    0.00605   -0.01215   -0.02460
 24 Pd    0.03430    0.00135    0.06406
 25 Au    0.07427   -0.00971   -0.03668
 26 Au   -0.01488    0.00726   -0.10083
 27 Pd   -0.11056   -0.01234    0.05203
 28 Pd    0.03371   -0.02816   -0.02382
 29 Pd    0.00984    0.04007   -0.09097
 30 Pd   -0.03496    0.05554   -0.03244
 31 Pd    0.03430   -0.00881    0.08086
 32 Pd    0.08133   -0.04877    0.00921
 33 Pd   -0.01254    0.04587   -0.03752
 34 Pd    0.03357    0.04468   -0.05336
 35 Pd    0.01504    0.01705    0.08109
 36 Pd   -0.02632    0.01669    0.01010
 37 Pd   -0.03979    0.00922   -0.09555
 38 Au   -0.07664   -0.00614   -0.08162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318517    0.023016   10.199411    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077581    2.228456   10.073048    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615230    3.991900   10.770073    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789521    1.843157   10.891790    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268572    3.660948   11.685360    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496056    1.471511   11.643913    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936136    3.315297   12.561029    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138382    1.111142   12.574097    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.684956    2.940459   13.357967    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.857787    0.728159   13.375011    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410389    2.588750   14.194373    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.616436    0.353327   14.186200    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071159    2.190465   15.003019    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296233   -0.001859   15.012758    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.758447    1.842063   15.844958    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579554    4.046327   15.826396    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504977    1.475338   16.635497    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304613    3.653852   16.590454    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222222    1.133504   17.474036    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979151    3.311833   17.498102    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883841    0.736023   18.373418    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700983    2.924939   18.243721    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573892    0.372627   19.049631    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385253    2.588793   19.015128    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.839335    4.397743   10.124340    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.686567    6.564016    9.982871    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.425814    6.219993   10.757946    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039045    5.828177   11.667199    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734867    5.516815   12.547359    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496436    5.127702   13.367366    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200659    4.748553   14.176800    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652651    6.590106   14.993857    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858007    4.398545   15.012918    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382410    6.218550   15.818171    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093454    5.852461   16.587151    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785186    5.472127   17.492798    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.495728    5.097172   18.250433    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.130655    4.748316   18.966805    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.923731    6.952050   19.020765    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:42:49  -113.777512  -2.13
iter:   2 06:43:39  -123.185103  -1.97  -2.24
iter:   3 06:44:30  -113.497815  -2.46  -1.75
iter:   4 06:45:18  -112.978064  -3.12  -2.39
iter:   5 06:46:09  -112.961331  -3.67  -2.87
iter:   6 06:47:00  -112.947767c -4.37  -2.94
iter:   7 06:47:52  -112.943142c -4.37  -3.09
iter:   8 06:48:41  -112.942103c -4.67  -3.25
iter:   9 06:49:30  -112.941080c -5.07  -3.40
iter:  10 06:50:21  -112.943271c -5.07  -3.47
iter:  11 06:51:11  -112.940305c -5.39  -3.51
iter:  12 06:52:01  -112.940385c -5.66  -3.66
iter:  13 06:52:51  -112.940300c -5.90  -3.82
iter:  14 06:53:43  -112.940186c -6.03  -3.95
iter:  15 06:54:33  -112.940439c -6.10  -4.09c
iter:  16 06:55:24  -112.939938c -6.46  -4.04c
iter:  17 06:56:12  -112.940097c -6.84  -4.11c
iter:  18 06:57:01  -112.940059c -6.98  -4.23c
iter:  19 06:57:51  -112.940163c -6.98  -4.29c
iter:  20 06:58:41  -112.940145c -7.20  -4.40c
iter:  21 06:59:31  -112.940150c -7.29  -4.52c
iter:  22 07:00:22  -112.940211c -7.19  -4.67c
iter:  23 07:01:09  -112.940079c -7.79c -4.73c

Converged after 23 iterations.

Dipole moment: (-4.263011, -0.452845, 0.055571) |e|*Ang

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

Kinetic:       -199.907238
Potential:      +31.198882
External:        +0.000000
XC:             +59.609647
Entropy (-ST):   -2.172922
Local:           -2.754908
--------------------------
Free energy:   -114.026540
Extrapolated:  -112.940079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45072    1.39713
  0   291     -0.42936    1.30357
  0   292     -0.40511    1.18985
  0   293     -0.39111    1.12160

  1   290     -0.42256    1.27240
  1   291     -0.38955    1.11389
  1   292     -0.38380    1.08542
  1   293     -0.35061    0.91987


Fermi level: -0.36667

No gap

Forces in eV/Ang:
  0 Pd    0.03360   -0.00494    0.00196
  1 Au    0.00441   -0.01901    0.07237
  2 Au   -0.03562    0.00865   -0.00157
  3 Pd   -0.01384    0.02178    0.02254
  4 Pd   -0.02126   -0.02026   -0.00109
  5 Pd   -0.04094    0.01801    0.05903
  6 Pd    0.01521   -0.02894    0.03907
  7 Pd    0.03306   -0.00917    0.04828
  8 Au   -0.00074    0.02611   -0.02672
  9 Pd    0.04068   -0.03032   -0.01168
 10 Pd   -0.04133   -0.01396   -0.06853
 11 Au   -0.06055    0.03298   -0.05701
 12 Pd    0.03567   -0.01172    0.00998
 13 Pd    0.01833   -0.00327   -0.04114
 14 Pd    0.03038   -0.06268   -0.00058
 15 Pd    0.01300   -0.02609   -0.03119
 16 Pd   -0.00830   -0.00476   -0.05740
 17 Pd   -0.02037    0.01606   -0.04444
 18 Pd    0.01387    0.00658    0.00358
 19 Pd    0.04210   -0.00205    0.02756
 20 Au    0.00749    0.00567    0.06018
 21 Pd   -0.00863   -0.01946    0.03161
 22 Pd   -0.02443    0.01126   -0.00516
 23 Pd   -0.00316   -0.01736   -0.00518
 24 Pd    0.04754    0.02288    0.02764
 25 Au    0.01126    0.02598    0.01236
 26 Au   -0.00853    0.00311   -0.03168
 27 Pd   -0.00919    0.02272    0.08065
 28 Pd    0.02395   -0.01196   -0.00154
 29 Pd   -0.02838    0.02082   -0.07852
 30 Pd   -0.02399    0.02459   -0.03715
 31 Pd    0.02822   -0.02186    0.02151
 32 Pd    0.04167   -0.02593    0.00359
 33 Pd   -0.02333    0.01861   -0.04084
 34 Pd    0.01484   -0.00110   -0.04624
 35 Pd   -0.00487   -0.00100    0.02607
 36 Pd   -0.03722    0.01177   -0.02175
 37 Pd   -0.00616    0.02861    0.00697
 38 Au   -0.03433    0.00425    0.01793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327862    0.025279   10.213520    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078706    2.228492   10.084122    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613432    3.990990   10.758451    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786440    1.846487   10.896937    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262741    3.658949   11.682771    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489533    1.475628   11.646847    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935195    3.311806   12.570424    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140315    1.111084   12.585518    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.685726    2.944115   13.354200    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.861788    0.722193   13.373546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405212    2.589095   14.187671    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.610038    0.357277   14.177563    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076406    2.188058   15.007664    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299324   -0.002174   15.010856    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759083    1.833442   15.849864    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579986    4.043886   15.823543    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505835    1.474934   16.628060    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304850    3.654835   16.579135    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230423    1.137162   17.478612    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986423    3.312463   17.508885    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883204    0.736409   18.393822    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700232    2.920949   18.246937    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568877    0.375050   19.045277    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385226    2.588301   19.008119    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.843604    4.400820   10.134646    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.692557    6.564358    9.977204    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.427207    6.220003   10.741001    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031624    5.827894   11.675371    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736953    5.516307   12.546683    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493897    5.130842   13.354955    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199378    4.751568   14.172107    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656186    6.587064   15.001193    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.863583    4.394338   15.017219    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378602    6.221561   15.814728    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098236    5.852775   16.576629    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786592    5.470724   17.502247    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491268    5.096511   18.246653    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.124760    4.750947   18.955345    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.913170    6.951653   19.015667    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:02:24  -113.012594  -2.70
iter:   2 07:03:12  -113.097755  -3.40  -2.79
iter:   3 07:04:02  -113.047798c -3.66  -2.65
iter:   4 07:04:52  -112.960875c -4.22  -2.67
iter:   5 07:05:40  -112.955552c -4.74  -3.18
iter:   6 07:06:28  -112.954206c -4.88  -3.31
iter:   7 07:07:18  -112.954026c -4.94  -3.43
iter:   8 07:08:08  -112.954357c -5.37  -3.58
iter:   9 07:08:57  -112.954380c -5.65  -3.70
iter:  10 07:09:46  -112.954496c -5.58  -3.54
iter:  11 07:10:35  -112.953652c -5.82  -3.83
iter:  12 07:11:24  -112.953702c -6.21  -3.98
iter:  13 07:12:14  -112.953513c -6.53  -4.07c
iter:  14 07:13:04  -112.953400c -6.46  -4.20c
iter:  15 07:13:53  -112.953351c -6.63  -4.41c
iter:  16 07:14:42  -112.953575c -7.12  -4.52c
iter:  17 07:15:31  -112.953337c -7.34  -4.39c
iter:  18 07:16:21  -112.953438c -7.60c -4.54c

Converged after 18 iterations.

Dipole moment: (-4.447045, -0.560087, 0.066929) |e|*Ang

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

Kinetic:       -199.455053
Potential:      +30.779455
External:        +0.000000
XC:             +59.543729
Entropy (-ST):   -2.167001
Local:           -2.738070
--------------------------
Free energy:   -114.036939
Extrapolated:  -112.953438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45263    1.39654
  0   291     -0.43293    1.31043
  0   292     -0.40689    1.18857
  0   293     -0.39311    1.12134

  1   290     -0.42322    1.26595
  1   291     -0.39184    1.11509
  1   292     -0.38587    1.08551
  1   293     -0.35125    0.91284


Fermi level: -0.36872

No gap

Forces in eV/Ang:
  0 Pd   -0.01746   -0.00472   -0.00085
  1 Au    0.00742    0.00339    0.06144
  2 Au   -0.01143    0.00947    0.00977
  3 Pd   -0.00719    0.01002    0.00222
  4 Pd    0.00373   -0.01336   -0.00100
  5 Pd    0.00654   -0.01184    0.02751
  6 Pd    0.00848   -0.00518    0.01610
  7 Pd    0.02189   -0.00437    0.00960
  8 Au   -0.02648    0.02387    0.00686
  9 Pd    0.01477    0.00257   -0.00095
 10 Pd    0.00161   -0.00110   -0.03663
 11 Au   -0.03135    0.00736   -0.01140
 12 Pd    0.01382    0.00402    0.00981
 13 Pd    0.00432    0.00142   -0.01782
 14 Pd    0.02446   -0.01889   -0.00594
 15 Pd    0.00990   -0.02409   -0.01918
 16 Pd    0.00516   -0.00947   -0.03252
 17 Pd   -0.01005    0.01066   -0.00779
 18 Pd   -0.01957   -0.00421   -0.00672
 19 Pd    0.00907    0.00444   -0.00068
 20 Au   -0.01300    0.00837    0.01966
 21 Pd    0.00505    0.00045    0.01447
 22 Pd    0.00380   -0.00514   -0.01251
 23 Pd   -0.00365   -0.01141   -0.01512
 24 Pd    0.00730    0.00960    0.01828
 25 Au    0.00981    0.02897    0.02233
 26 Au    0.00670   -0.00987   -0.01295
 27 Pd    0.02478    0.01679    0.04187
 28 Pd    0.00667   -0.00357    0.01675
 29 Pd   -0.00780    0.00287   -0.03344
 30 Pd   -0.02901    0.00730   -0.01729
 31 Pd    0.00377   -0.01815    0.00752
 32 Pd    0.02164   -0.01977    0.00172
 33 Pd   -0.00019   -0.00641   -0.03398
 34 Pd   -0.00425    0.00038   -0.00237
 35 Pd   -0.01767    0.00468    0.00758
 36 Pd   -0.02008   -0.00045   -0.02118
 37 Pd    0.00379    0.02085    0.00866
 38 Au   -0.01128    0.00095    0.01107

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328302    0.025707   10.219156    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.080117    2.229505   10.095365    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612108    3.991950   10.755309    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784466    1.848555   10.898911    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261348    3.656910   11.681617    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488765    1.475193   11.650477    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935541    3.310372   12.575372    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143386    1.110677   12.590087    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.682632    2.948084   13.354072    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.864558    0.720781   13.372733    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404255    2.589423   14.181607    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.604701    0.359167   14.173550    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079518    2.188062   15.010840    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300551   -0.001992   15.008839    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761879    1.828954   15.851310    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581185    4.040205   15.820647    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507166    1.473564   16.622074    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304133    3.656268   16.574583    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230753    1.137798   17.479440    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989562    3.313359   17.512419    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.880886    0.737500   18.403161    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700853    2.919879   18.249376    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568014    0.375001   19.041809    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384784    2.586946   19.003268    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845072    4.402794   10.140760    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.696269    6.567835    9.977935    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.428733    6.218574   10.733316    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032187    5.829523   11.682415    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738312    5.515879   12.548424    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492517    5.131891   13.346881    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195545    4.753122   14.168735    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657417    6.583951   15.005068    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867629    4.390560   15.019356    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377545    6.221475   15.809962    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099282    5.853049   16.573219    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784833    5.470924   17.506414    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487637    5.095913   18.242678    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123027    4.754169   18.951646    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.908175    6.951505   19.014578    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:17:36  -113.073680  -3.20
iter:   2 07:18:25  -115.076493  -2.79  -2.64
iter:   3 07:19:14  -112.972009  -3.20  -2.07
iter:   4 07:20:03  -112.959787  -4.08  -3.16
iter:   5 07:20:52  -112.958447c -5.09  -3.32
iter:   6 07:21:41  -112.957782c -5.33  -3.51
iter:   7 07:22:29  -112.957619c -5.31  -3.66
iter:   8 07:23:18  -112.957919c -5.88  -3.80
iter:   9 07:24:06  -112.957625c -6.17  -3.94
iter:  10 07:24:53  -112.957799c -6.00  -4.06c
iter:  11 07:25:43  -112.957662c -6.57  -4.15c
iter:  12 07:26:32  -112.957500c -6.84  -4.28c
iter:  13 07:27:21  -112.957570c -7.05  -4.48c
iter:  14 07:28:05  -112.957399c -7.07  -4.50c
iter:  15 07:28:55  -112.957478c -7.72c -4.71c

Converged after 15 iterations.

Dipole moment: (-4.475863, -0.616695, 0.072034) |e|*Ang

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

Kinetic:       -198.870416
Potential:      +30.280726
External:        +0.000000
XC:             +59.456961
Entropy (-ST):   -2.165316
Local:           -2.742090
--------------------------
Free energy:   -114.040136
Extrapolated:  -112.957478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45355    1.39744
  0   291     -0.43456    1.31464
  0   292     -0.40701    1.18574
  0   293     -0.39329    1.11878

  1   290     -0.42326    1.26283
  1   291     -0.39266    1.11564
  1   292     -0.38655    1.08544
  1   293     -0.35132    0.90972


Fermi level: -0.36942

No gap

Forces in eV/Ang:
  0 Pd   -0.01167   -0.01079   -0.00139
  1 Au   -0.00293    0.00342    0.02056
  2 Au    0.00116   -0.00163    0.01214
  3 Pd    0.02371    0.00558   -0.00077
  4 Pd    0.00255    0.00800   -0.00800
  5 Pd   -0.00026   -0.00219    0.01091
  6 Pd   -0.00054    0.01548    0.02023
  7 Pd    0.01366   -0.00926    0.00296
  8 Au   -0.00398    0.00093   -0.00107
  9 Pd   -0.00304    0.00770    0.01206
 10 Pd    0.00637   -0.00274   -0.01074
 11 Au   -0.00132    0.00193   -0.00327
 12 Pd    0.00144    0.00193    0.00948
 13 Pd   -0.00324   -0.00393    0.00204
 14 Pd    0.00416   -0.00746    0.01268
 15 Pd    0.00881   -0.00941   -0.00385
 16 Pd    0.00501   -0.00455   -0.01676
 17 Pd    0.00080    0.00164    0.00460
 18 Pd   -0.01151   -0.00321   -0.01200
 19 Pd   -0.00814   -0.00454   -0.00879
 20 Au   -0.00914    0.00737   -0.00706
 21 Pd    0.00196   -0.00218    0.00088
 22 Pd   -0.00611   -0.00611   -0.01923
 23 Pd   -0.00132    0.00397   -0.01202
 24 Pd    0.00151    0.01880    0.00494
 25 Au   -0.01422    0.00638    0.01508
 26 Au    0.02600   -0.01180   -0.00371
 27 Pd    0.01410    0.00622    0.01626
 28 Pd    0.00255    0.00821    0.01261
 29 Pd   -0.00387   -0.00486   -0.01170
 30 Pd   -0.00037    0.00057   -0.00125
 31 Pd   -0.00182   -0.00395    0.00146
 32 Pd   -0.01525    0.00473    0.01052
 33 Pd   -0.00347   -0.00764   -0.00943
 34 Pd   -0.00593   -0.00765   -0.00796
 35 Pd   -0.00864    0.00172   -0.00537
 36 Pd   -0.00103    0.00028   -0.01636
 37 Pd   -0.00726    0.00277    0.00647
 38 Au    0.00171    0.00658    0.01460

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    25.423    25.423   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    102.638   102.638   1.4% ||
Hamiltonian:                                17.500     0.099   0.0% |
 Atomic:                                     4.955     3.856   0.1% |
  XC Correction:                             1.098     1.098   0.0% |
 Calculate atomic Hamiltonians:              8.046     8.046   0.1% |
 Communicate:                                0.013     0.013   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 4.329     4.329   0.1% |
LCAO initialization:                        88.821     0.387   0.0% |
 LCAO eigensolver:                           4.743     0.002   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.436     0.436   0.0% |
  Orbital Layouts:                           0.287     0.287   0.0% |
  Potential matrix:                          3.904     3.904   0.1% |
  Sum over cells:                            0.061     0.061   0.0% |
 LCAO to grid:                              82.551    82.551   1.2% |
 Set positions (LCAO WFS):                   1.140     0.275   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.582     0.582   0.0% |
  ST tci:                                    0.218     0.218   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.565     0.565   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                6861.642   151.084   2.1% ||
 Davidson:                                5770.933  1113.956  15.6% |-----|
  Apply H:                                 608.191   592.410   8.3% |--|
   HMM T:                                   15.781    15.781   0.2% |
  Subspace diag:                          1007.130     0.052   0.0% |
   calc_h_matrix:                          749.666   142.792   2.0% ||
    Apply H:                               606.874   591.024   8.3% |--|
     HMM T:                                 15.850    15.850   0.2% |
   diagonalize:                             18.203    18.203   0.3% |
   rotate_psi:                             239.209   239.209   3.4% ||
  calc. matrices:                         2045.154   844.103  11.8% |----|
   Apply H:                               1201.051  1170.839  16.4% |------|
    HMM T:                                  30.211    30.211   0.4% |
  diagonalize:                             556.007   556.007   7.8% |--|
  rotate_psi:                              440.495   440.495   6.2% |-|
 Density:                                  577.009     0.011   0.0% |
  Atomic density matrices:                   1.778     1.778   0.0% |
  Mix:                                     240.910   240.910   3.4% ||
  Multipole moments:                         0.122     0.122   0.0% |
  Pseudo density:                          334.188   334.178   4.7% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              339.921     2.319   0.0% |
  Atomic:                                   45.389    20.166   0.3% |
   XC Correction:                           25.224    25.224   0.4% |
  Calculate atomic Hamiltonians:           189.873   189.873   2.7% ||
  Communicate:                               0.700     0.700   0.0% |
  Poisson:                                   1.370     1.370   0.0% |
  XC 3D grid:                              100.270   100.270   1.4% ||
 Orthonormalize:                            22.695     0.004   0.0% |
  calc_s_matrix:                             3.034     3.034   0.0% |
  inverse-cholesky:                          0.278     0.278   0.0% |
  projections:                              13.536    13.536   0.2% |
  rotate_psi_s:                              5.842     5.842   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      35.256    35.256   0.5% |
-------------------------------------------------------------------
Total:                                              7131.887 100.0%

Memory usage: 929.73 MiB
Date: Mon Mar 27 07:29:12 2023
