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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 04:10:16 2023
Arch:   x86_64
Pid:    87958
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: 176.31 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     Au      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Au             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Au             Pd          
              Pd      Pd    PAu                
        Au             Au             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 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 04:12:15  -144.874104
iter:   2 04:13:04  -135.193823  -1.31  -1.20
iter:   3 04:13:55  -129.507529  -1.56  -1.27
iter:   4 04:14:41  -119.287355  -0.65  -1.32
iter:   5 04:15:30  -129.488734  -1.37  -1.65
iter:   6 04:16:20  -115.422843  -1.84  -1.58
iter:   7 04:17:10  -113.369959  -2.26  -1.83
iter:   8 04:17:58  -112.302583  -2.10  -1.91
iter:   9 04:18:47  -112.240882  -2.34  -2.03
iter:  10 04:19:36  -112.079635c -3.11  -2.11
iter:  11 04:20:25  -112.046584c -3.25  -2.16
iter:  12 04:21:12  -111.827579c -2.86  -2.22
iter:  13 04:22:01  -111.804742c -3.21  -2.41
iter:  14 04:22:51  -111.783730c -3.85  -2.57
iter:  15 04:23:41  -111.766753c -3.86  -2.60
iter:  16 04:24:29  -111.756066c -3.57  -2.72
iter:  17 04:25:18  -111.762973c -4.29  -2.83
iter:  18 04:26:08  -111.746184c -4.50  -2.79
iter:  19 04:26:56  -111.744616c -4.57  -2.93
iter:  20 04:27:44  -111.746067c -5.00  -2.98
iter:  21 04:28:33  -111.745373c -4.42  -3.04
iter:  22 04:29:22  -111.744011c -4.94  -3.12
iter:  23 04:30:12  -111.747163c -5.12  -3.33
iter:  24 04:31:00  -111.743029c -5.48  -3.22
iter:  25 04:31:50  -111.742287c -5.35  -3.61
iter:  26 04:32:41  -111.742101c -5.95  -3.92
iter:  27 04:33:30  -111.742090c -6.05  -4.01c
iter:  28 04:34:19  -111.742061c -6.11  -4.04c
iter:  29 04:35:09  -111.742197c -6.71  -4.12c
iter:  30 04:35:59  -111.742103c -7.05  -4.18c
iter:  31 04:36:49  -111.742191c -6.99  -4.07c
iter:  32 04:37:37  -111.742202c -7.31  -4.40c
iter:  33 04:38:26  -111.742196c -7.82c -4.61c

Converged after 33 iterations.

Dipole moment: (-1.133727, -1.429187, 0.084472) |e|*Ang

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

Kinetic:       -182.615621
Potential:      +18.312002
External:        +0.000000
XC:             +56.458926
Entropy (-ST):   -2.177363
Local:           -2.808822
--------------------------
Free energy:   -112.830877
Extrapolated:  -111.742196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38715    1.37150
  0   291     -0.36512    1.27290
  0   292     -0.34732    1.18868
  0   293     -0.33401    1.12378

  1   290     -0.38358    1.35599
  1   291     -0.35265    1.21425
  1   292     -0.33498    1.12859
  1   293     -0.31112    1.00997


Fermi level: -0.30912

No gap

Forces in eV/Ang:
  0 Pd    0.24635    0.03807    0.60104
  1 Pd    0.12789   -0.14603    0.20026
  2 Pd   -0.10558    0.03983    0.03969
  3 Pd    0.15109    0.07758   -0.11863
  4 Au   -0.28114    0.03193   -0.65470
  5 Pd   -0.15261   -0.11036   -0.24331
  6 Au    0.08179    0.18041   -0.10535
  7 Pd   -0.25111   -0.21637   -0.24465
  8 Pd    0.28574    0.09767    0.09315
  9 Au    0.12883   -0.21702    0.06778
 10 Pd   -0.20341   -0.00001    0.02532
 11 Pd    0.01448   -0.00123    0.05409
 12 Pd    0.10243    0.09799    0.01348
 13 Au   -0.11409   -0.09962   -0.21374
 14 Pd    0.04321    0.08643    0.15440
 15 Pd   -0.21443    0.06442   -0.13254
 16 Pd   -0.47439   -0.10465   -0.17932
 17 Au    0.07606    0.30254   -0.18668
 18 Au    0.60096   -0.03029    0.39137
 19 Pd    0.38372    0.07292    0.20799
 20 Pd    0.25976   -0.04300   -0.03246
 21 Pd   -0.18910   -0.03494   -0.14040
 22 Pd   -0.26658   -0.03551   -0.08766
 23 Au   -0.21079    0.28474    0.56820
 24 Pd    0.07927    0.08648    0.12835
 25 Pd   -0.10946   -0.10589   -0.00949
 26 Pd    0.01565    0.10465   -0.09274
 27 Pd   -0.11184    0.14860   -0.44626
 28 Pd    0.06097   -0.10017   -0.05824
 29 Pd   -0.03281   -0.06629    0.14105
 30 Pd   -0.08866    0.16789    0.12555
 31 Pd    0.22850   -0.16593    0.05650
 32 Pd    0.12212   -0.09041    0.11457
 33 Pd   -0.09005    0.14948   -0.09085
 34 Pd   -0.05046   -0.22352    0.04825
 35 Pd    0.20218   -0.22240    0.26113
 36 Pd   -0.14546    0.15761   -0.07026
 37 Pd   -0.00512    0.09182   -0.20243
 38 Au   -0.11515   -0.26243    0.05307

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304284    0.003807   10.129118    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087270    2.183609   10.089040    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576842    4.034038   10.892208    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807676    1.839601   10.876376    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251535    3.666879   11.641994    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469555    1.454439   11.683134    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.980077    3.315359   12.516154    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151955    1.077469   12.502225    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718558    2.940716   13.355230    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.908034    0.711035   13.352693    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361891    2.564580   14.167672    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588848    0.366245   14.170550    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084725    2.208011   14.985713    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268240   -0.009962   14.962992    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796889    1.840486   15.819031    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565957    4.036497   15.790336    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.437378    1.455010   16.604884    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.287255    3.693941   16.604148    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.237161    1.096077   17.481178    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010270    3.304610   17.462840    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921127    0.728438   18.258021    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671074    2.927456   18.247226    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560742    0.362818   19.071726    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.361153    2.593054   19.137311    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877241    4.405072   10.081849    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.653200    6.584047   10.068065    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383798    6.238733   10.878965    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.063297    5.876759   11.662838    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772827    5.485513   12.520866    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481535    5.122532   13.360020    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168199    4.779582   14.177695    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.686997    6.578043   14.990016    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881526    4.387383   14.995822    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373227    6.243215   15.794505    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.069436    5.839546   16.627641    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786948    5.473290   17.468154    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470270    5.144922   18.254240    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.176553    4.771975   19.060249    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.960383    6.934762   19.085799    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:39:37  -117.832959  -1.45
iter:   2 04:40:21  -150.386129  -1.24  -1.83
iter:   3 04:41:08  -116.227925  -1.82  -1.44
iter:   4 04:41:58  -112.622330  -2.20  -1.97
iter:   5 04:42:43  -112.300438  -2.79  -2.31
iter:   6 04:43:29  -112.364249  -3.14  -2.41
iter:   7 04:44:17  -112.039377  -3.33  -2.36
iter:   8 04:45:06  -112.014732  -3.89  -2.73
iter:   9 04:45:53  -112.002530c -3.72  -2.85
iter:  10 04:46:40  -112.000732c -4.45  -3.02
iter:  11 04:47:30  -111.998175c -4.81  -3.07
iter:  12 04:48:19  -111.997051c -4.50  -3.17
iter:  13 04:49:09  -112.020426c -4.73  -3.32
iter:  14 04:49:56  -111.997727c -4.95  -2.98
iter:  15 04:50:41  -111.996676c -5.25  -3.40
iter:  16 04:51:29  -111.996797c -5.22  -3.64
iter:  17 04:52:15  -111.996495c -5.71  -3.74
iter:  18 04:53:02  -111.996301c -5.97  -3.84
iter:  19 04:53:51  -111.996130c -6.34  -3.93
iter:  20 04:54:41  -111.996104c -6.59  -4.01c
iter:  21 04:55:29  -111.995969c -6.53  -4.07c
iter:  22 04:56:18  -111.996043c -6.75  -3.96
iter:  23 04:57:08  -111.996020c -6.79  -4.21c
iter:  24 04:57:56  -111.996092c -6.90  -4.33c
iter:  25 04:58:44  -111.996110c -7.12  -4.47c
iter:  26 04:59:34  -111.996125c -7.50c -4.55c

Converged after 26 iterations.

Dipole moment: (-0.680041, -0.398253, -0.036527) |e|*Ang

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

Kinetic:       -188.429278
Potential:      +23.244839
External:        +0.000000
XC:             +57.114339
Entropy (-ST):   -2.173946
Local:           -2.839053
--------------------------
Free energy:   -113.083098
Extrapolated:  -111.996125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39818    1.38006
  0   291     -0.37641    1.28330
  0   292     -0.35387    1.17672
  0   293     -0.34447    1.13084

  1   290     -0.38207    1.30914
  1   291     -0.35800    1.19662
  1   292     -0.34347    1.12591
  1   293     -0.31913    1.00486


Fermi level: -0.31816

No gap

Forces in eV/Ang:
  0 Pd    0.13343    0.01497    0.16940
  1 Pd    0.15068   -0.07949    0.11242
  2 Pd   -0.06325    0.04125   -0.01551
  3 Pd    0.05577    0.02659   -0.01099
  4 Au   -0.06023   -0.01147   -0.28022
  5 Pd   -0.13641    0.01300   -0.15469
  6 Au   -0.11909   -0.01244    0.07453
  7 Pd   -0.00121    0.12645    0.09099
  8 Pd    0.01293   -0.06014   -0.00951
  9 Au   -0.01509    0.08093   -0.02686
 10 Pd    0.06544    0.00372   -0.07288
 11 Pd   -0.02977   -0.02659   -0.09207
 12 Pd   -0.01282   -0.04547   -0.03956
 13 Au    0.10794    0.03928    0.09574
 14 Pd   -0.09333    0.02396   -0.06551
 15 Pd    0.00971    0.01514    0.03129
 16 Pd    0.15169    0.04214    0.11129
 17 Au   -0.11198   -0.24203    0.10701
 18 Au   -0.00206    0.10536    0.15639
 19 Pd    0.10338    0.05111    0.15710
 20 Pd    0.16628   -0.03620    0.05095
 21 Pd    0.04145   -0.00580    0.02400
 22 Pd   -0.03552    0.03562   -0.03840
 23 Au   -0.12155    0.06177    0.08221
 24 Pd    0.05245   -0.01602    0.00107
 25 Pd    0.07565   -0.03769   -0.00155
 26 Pd   -0.05245    0.06118   -0.08516
 27 Pd   -0.20984   -0.09753   -0.13836
 28 Pd    0.00579    0.00794    0.05785
 29 Pd    0.10948   -0.06657   -0.02171
 30 Pd   -0.02976   -0.01512   -0.21782
 31 Pd   -0.05381   -0.01144    0.01143
 32 Pd   -0.00447    0.01620    0.01163
 33 Pd   -0.04513    0.02132   -0.06177
 34 Pd    0.16508    0.12109   -0.03191
 35 Pd    0.07174   -0.04268    0.18994
 36 Pd   -0.05274    0.00199   -0.04588
 37 Pd   -0.07746   -0.00202   -0.10499
 38 Au   -0.14063   -0.10193   -0.04179

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.325313    0.006417   10.162771    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107392    2.171099   10.106582    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567144    4.039662   10.891412    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817627    1.844479   10.872272    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.237944    3.666353   11.594517    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450450    1.453247   11.659774    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.968585    3.318304   12.522040    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145760    1.086548   12.506610    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726913    2.936273   13.356401    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.909435    0.714951   13.351290    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364383    2.565000   14.160043    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585832    0.363209   14.161445    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085746    2.205234   14.981566    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277692   -0.007923   14.968661    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787378    1.845280   15.815349    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561882    4.039763   15.790677    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.443085    1.457250   16.613142    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.276428    3.673874   16.611744    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.251425    1.107259   17.508302    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031215    3.312148   17.485621    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.946194    0.723307   18.262999    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671199    2.925957   18.246553    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550295    0.365989   19.065270    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.342325    2.606908   19.160313    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885083    4.405346   10.085066    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659113    6.577230   10.067660    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378244    6.248174   10.867099    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.036873    5.869317   11.636428    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774953    5.483995   12.526001    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493123    5.113407   13.360967    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162695    4.781922   14.156096    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.686425    6.572748   14.992671    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883968    4.387034   14.999901    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.365953    6.249231   15.785329    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086884    5.847845   16.625196    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799936    5.463099   17.495929    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460798    5.148949   18.247358    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.167672    4.773962   19.043494    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.941705    6.916906   19.082354    ( 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 05:00:48  -113.441360  -2.02
iter:   2 05:01:24  -118.961172  -1.99  -2.14
iter:   3 05:01:58  -112.959002  -2.34  -1.87
iter:   4 05:02:33  -112.171443  -3.03  -2.29
iter:   5 05:03:08  -112.144176  -3.52  -2.69
iter:   6 05:03:42  -112.097973c -4.16  -2.73
iter:   7 05:04:17  -112.085460c -4.46  -2.97
iter:   8 05:04:51  -112.082627c -4.31  -3.15
iter:   9 05:05:26  -112.081365c -4.94  -3.31
iter:  10 05:06:00  -112.083746c -5.03  -3.43
iter:  11 05:06:35  -112.082127c -5.23  -3.31
iter:  12 05:07:09  -112.080195c -5.09  -3.46
iter:  13 05:07:44  -112.080136c -5.83  -3.68
iter:  14 05:08:18  -112.080050c -6.06  -3.84
iter:  15 05:08:53  -112.080054c -5.88  -3.93
iter:  16 05:09:28  -112.080057c -6.32  -4.16c
iter:  17 05:10:02  -112.079932c -6.79  -4.20c
iter:  18 05:10:36  -112.079977c -6.96  -4.10c
iter:  19 05:11:11  -112.079935c -7.09  -4.29c
iter:  20 05:11:45  -112.079901c -7.06  -4.38c
iter:  21 05:12:20  -112.079960c -7.39  -4.44c
iter:  22 05:12:55  -112.079964c -7.44c -4.59c

Converged after 22 iterations.

Dipole moment: (-0.428502, 0.441422, -0.133288) |e|*Ang

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

Kinetic:       -190.662318
Potential:      +25.054993
External:        +0.000000
XC:             +57.418791
Entropy (-ST):   -2.164151
Local:           -2.809355
--------------------------
Free energy:   -113.162039
Extrapolated:  -112.079964

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40753    1.39010
  0   291     -0.38715    1.30048
  0   292     -0.35802    1.16290
  0   293     -0.34981    1.12273

  1   290     -0.38394    1.28578
  1   291     -0.36432    1.19340
  1   292     -0.35147    1.13088
  1   293     -0.32596    1.00409


Fermi level: -0.32514

No gap

Forces in eV/Ang:
  0 Pd    0.07946    0.01010    0.00821
  1 Pd    0.12994   -0.04234    0.04391
  2 Pd   -0.02897    0.03909   -0.01769
  3 Pd   -0.01406    0.03090    0.01615
  4 Au   -0.03693   -0.05812   -0.17852
  5 Pd   -0.01776    0.03589   -0.07390
  6 Au   -0.03628    0.02534    0.03657
  7 Pd   -0.01956    0.06401    0.14123
  8 Pd   -0.04998   -0.02099   -0.01672
  9 Au   -0.03523    0.02672   -0.03411
 10 Pd    0.05048   -0.02108   -0.07252
 11 Pd    0.04324    0.01936   -0.03401
 12 Pd   -0.03382    0.00640    0.07516
 13 Au    0.00773    0.01345    0.02788
 14 Pd   -0.01773   -0.00640   -0.03815
 15 Pd    0.03655   -0.02628    0.01446
 16 Pd    0.09238    0.00496    0.03079
 17 Au    0.03805   -0.04464   -0.01513
 18 Au    0.04200    0.06148    0.11605
 19 Pd   -0.03244    0.02265    0.06391
 20 Pd    0.00257    0.00299    0.01660
 21 Pd    0.07064   -0.01222    0.04352
 22 Pd    0.04667    0.00646   -0.01295
 23 Au   -0.07373   -0.00708    0.05446
 24 Pd    0.01538   -0.03570    0.03035
 25 Pd    0.08772   -0.00814    0.03974
 26 Pd   -0.08732    0.01236   -0.07188
 27 Pd   -0.07463   -0.06102    0.02219
 28 Pd   -0.04360    0.02615    0.03602
 29 Pd    0.03125   -0.00664   -0.07935
 30 Pd   -0.00341   -0.02072   -0.04508
 31 Pd   -0.06372    0.02970    0.04548
 32 Pd   -0.04355    0.01498    0.01469
 33 Pd    0.08777   -0.06281   -0.04681
 34 Pd    0.01942   -0.01218   -0.10434
 35 Pd    0.00614    0.07160    0.08750
 36 Pd    0.02746   -0.02032   -0.01314
 37 Pd   -0.10498   -0.03569   -0.06879
 38 Au   -0.10049   -0.01642   -0.00484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348860    0.009471   10.184947    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136772    2.157848   10.122750    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557555    4.048348   10.888904    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821335    1.852098   10.871607    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.223381    3.657694   11.540243    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.438250    1.456847   11.636189    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.959542    3.325613   12.528609    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137152    1.097158   12.526769    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726221    2.932550   13.355495    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906251    0.717828   13.346396    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370489    2.561955   14.146294    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591408    0.364941   14.153342    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082294    2.206349   14.991545    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281169   -0.006327   14.972450    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781459    1.847296   15.810032    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563126    4.037867   15.791339    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.453420    1.457568   16.618835    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.278901    3.662954   16.610086    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.271072    1.120671   17.541671    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.039419    3.319506   17.507008    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.959796    0.721188   18.267088    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679620    2.923059   18.251141    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549898    0.367780   19.059633    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.320972    2.614915   19.184903    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891535    4.401110   10.092587    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673434    6.571952   10.073435    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362941    6.255119   10.850276    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013628    5.858953   11.623709    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769923    5.486110   12.532785    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502056    5.107944   13.351037    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158875    4.781815   14.142263    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.679381    6.573078   15.001365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879843    4.388036   15.005202    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375305    6.243934   15.773416    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096112    5.846448   16.608942    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.808570    5.467159   17.523559    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.459393    5.149440   18.241743    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.148097    4.770472   19.023820    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.917544    6.904017   19.080923    ( 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 05:13:47  -113.243026  -2.11
iter:   2 05:14:21  -121.843334  -1.93  -2.19
iter:   3 05:14:56  -112.860108  -2.34  -1.79
iter:   4 05:15:32  -112.183547  -2.98  -2.32
iter:   5 05:16:06  -112.172453  -3.57  -2.81
iter:   6 05:16:40  -112.143718c -4.33  -2.81
iter:   7 05:17:15  -112.135096c -4.78  -3.02
iter:   8 05:17:50  -112.130533c -4.36  -3.14
iter:   9 05:18:24  -112.129129c -4.84  -3.38
iter:  10 05:18:59  -112.128853c -5.32  -3.50
iter:  11 05:19:33  -112.128997c -5.48  -3.57
iter:  12 05:20:07  -112.128569c -5.51  -3.63
iter:  13 05:20:42  -112.129207c -5.71  -3.85
iter:  14 05:21:17  -112.128500c -6.26  -3.87
iter:  15 05:21:51  -112.128541c -6.26  -3.93
iter:  16 05:22:26  -112.128459c -6.38  -4.13c
iter:  17 05:23:00  -112.128371c -6.60  -4.23c
iter:  18 05:23:35  -112.128351c -6.98  -4.39c
iter:  19 05:24:10  -112.128383c -7.09  -4.47c
iter:  20 05:24:44  -112.128363c -7.42c -4.51c

Converged after 20 iterations.

Dipole moment: (-0.466795, 0.890097, -0.183171) |e|*Ang

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

Kinetic:       -191.902366
Potential:      +26.003808
External:        +0.000000
XC:             +57.641684
Entropy (-ST):   -2.152650
Local:           -2.795164
--------------------------
Free energy:   -113.204687
Extrapolated:  -112.128363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41745    1.39444
  0   291     -0.40017    1.31909
  0   292     -0.36670    1.16187
  0   293     -0.35571    1.10790

  1   290     -0.38893    1.26777
  1   291     -0.37181    1.18662
  1   292     -0.36193    1.13852
  1   293     -0.33414    1.00047


Fermi level: -0.33404

No gap

Forces in eV/Ang:
  0 Pd    0.04816    0.00436   -0.03560
  1 Pd    0.05715   -0.02803   -0.00318
  2 Pd   -0.01379    0.01020   -0.01751
  3 Pd   -0.01412    0.01859    0.02161
  4 Au    0.02722   -0.04704   -0.07549
  5 Pd    0.04275   -0.00757   -0.01610
  6 Au   -0.02518    0.00282    0.03734
  7 Pd    0.00275    0.01272    0.05184
  8 Pd   -0.04624    0.02228   -0.00307
  9 Au   -0.03514    0.00486    0.03899
 10 Pd   -0.00538    0.02391   -0.04101
 11 Pd    0.01208    0.03547   -0.03566
 12 Pd    0.00482    0.00131    0.08073
 13 Au   -0.02529    0.01079    0.03626
 14 Pd    0.03598   -0.03372    0.01538
 15 Pd    0.02635   -0.01884   -0.01455
 16 Pd    0.06219    0.00877   -0.00719
 17 Au    0.01909   -0.01131   -0.03717
 18 Au   -0.04565    0.01768    0.07238
 19 Pd   -0.01430    0.02341    0.01120
 20 Pd   -0.00502    0.01007   -0.01818
 21 Pd    0.01379    0.00534    0.00176
 22 Pd    0.04634   -0.02288   -0.01393
 23 Au    0.00347   -0.04170    0.00214
 24 Pd   -0.01948   -0.00176    0.01308
 25 Pd    0.00946    0.01127    0.03136
 26 Pd   -0.01143   -0.01363   -0.03396
 27 Pd   -0.00782   -0.00179    0.04675
 28 Pd   -0.03348    0.03306    0.03004
 29 Pd   -0.02580    0.02597   -0.07001
 30 Pd   -0.00985   -0.03931   -0.03068
 31 Pd   -0.00039    0.01748    0.03566
 32 Pd    0.00028   -0.00233    0.03423
 33 Pd    0.04010   -0.03131   -0.02440
 34 Pd    0.00405   -0.00930   -0.03709
 35 Pd   -0.03819    0.06185    0.00508
 36 Pd    0.05141   -0.01791   -0.02006
 37 Pd   -0.07624   -0.03916   -0.00705
 38 Au   -0.06127    0.01274   -0.00094

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365263    0.011331   10.191991    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.155411    2.148364   10.129416    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551517    4.052865   10.885796    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.822140    1.857538   10.873573    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.220889    3.648914   11.507386    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.438068    1.456167   11.623988    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952266    3.328731   12.536104    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133826    1.102313   12.539024    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721523    2.934411   13.355271    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901049    0.719208   13.350718    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371025    2.564672   14.136047    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594069    0.369942   14.145088    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082573    2.206659   15.004856    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279526   -0.004374   14.978784    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783820    1.843955   15.810794    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565969    4.035397   15.789119    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.464318    1.458940   16.619944    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280801    3.656513   16.605028    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.273165    1.128040   17.565220    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.043581    3.325953   17.517793    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.966867    0.721214   18.266159    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683128    2.922792   18.252022    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554082    0.365344   19.055073    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.312862    2.613803   19.196207    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891733    4.400107   10.097112    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678850    6.570954   10.079208    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356802    6.256578   10.839323    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002588    5.855469   11.622064    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764429    5.490817   12.539313    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502214    5.108753   13.339207    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.155476    4.777020   14.131646    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.678154    6.574390   15.009100    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879581    4.387648   15.012281    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381940    6.239510   15.765424    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101410    5.845415   16.599483    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807753    5.474793   17.535891    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464531    5.148054   18.236302    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.131158    4.764611   19.014959    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.899843    6.899288   19.080071    ( 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 05:25:36  -112.303354  -2.56
iter:   2 05:26:16  -112.500420  -2.97  -2.60
iter:   3 05:27:05  -112.512371c -3.28  -2.47
iter:   4 05:27:55  -112.149842  -3.84  -2.42
iter:   5 05:28:46  -112.149102  -4.59  -3.24
iter:   6 05:29:36  -112.147026c -4.87  -3.30
iter:   7 05:30:25  -112.145715c -4.85  -3.41
iter:   8 05:31:16  -112.145174c -5.28  -3.61
iter:   9 05:32:07  -112.145402c -5.45  -3.73
iter:  10 05:32:59  -112.145242c -5.81  -3.91
iter:  11 05:33:49  -112.145347c -6.06  -3.76
iter:  12 05:34:39  -112.145309c -6.20  -3.97
iter:  13 05:35:31  -112.145199c -6.28  -4.12c
iter:  14 05:36:21  -112.145193c -6.61  -4.28c
iter:  15 05:37:10  -112.145031c -6.71  -4.31c
iter:  16 05:38:00  -112.145029c -7.16  -4.55c
iter:  17 05:38:50  -112.144963c -7.27  -4.62c
iter:  18 05:39:40  -112.145029c -7.46c -4.52c

Converged after 18 iterations.

Dipole moment: (-0.355968, 0.971560, -0.190075) |e|*Ang

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

Kinetic:       -192.358866
Potential:      +26.356401
External:        +0.000000
XC:             +57.718135
Entropy (-ST):   -2.146860
Local:           -2.787269
--------------------------
Free energy:   -113.218459
Extrapolated:  -112.145029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42282    1.39552
  0   291     -0.40634    1.32383
  0   292     -0.37429    1.17386
  0   293     -0.35940    1.10089

  1   290     -0.39343    1.26489
  1   291     -0.37587    1.18155
  1   292     -0.36866    1.14648
  1   293     -0.33839    0.99619


Fermi level: -0.33916

No gap

Forces in eV/Ang:
  0 Pd    0.01318   -0.00319   -0.03540
  1 Pd    0.01481   -0.00866   -0.02610
  2 Pd    0.00806   -0.01094   -0.01126
  3 Pd    0.00703    0.00014    0.03734
  4 Au    0.02566   -0.01546   -0.02903
  5 Pd    0.03497   -0.00898    0.00101
  6 Au    0.00371   -0.01148    0.01540
  7 Pd    0.00601   -0.00946    0.01143
  8 Pd   -0.03335    0.02656   -0.00859
  9 Au   -0.00538    0.00787    0.03104
 10 Pd   -0.01870    0.02837   -0.02972
 11 Pd   -0.00503    0.02134   -0.02291
 12 Pd    0.01584   -0.01298    0.05773
 13 Au   -0.01827    0.00805    0.01311
 14 Pd    0.05094   -0.01786    0.02428
 15 Pd    0.00810    0.00216   -0.01762
 16 Pd    0.00570    0.00254   -0.01829
 17 Au    0.01386    0.02115   -0.03237
 18 Au   -0.02087    0.01174    0.02140
 19 Pd   -0.01064    0.00646   -0.00031
 20 Pd   -0.00966    0.00802   -0.01600
 21 Pd    0.00442    0.01862   -0.01171
 22 Pd    0.00151   -0.01757   -0.02326
 23 Au    0.01147   -0.02641   -0.00896
 24 Pd   -0.03194    0.00867    0.01699
 25 Pd   -0.00721    0.00994    0.02765
 26 Pd    0.01570   -0.01410   -0.00809
 27 Pd    0.02917    0.02018    0.02812
 28 Pd   -0.03516    0.00998    0.02171
 29 Pd   -0.01916    0.02133   -0.05055
 30 Pd   -0.01862   -0.00771   -0.00961
 31 Pd   -0.00068    0.00506    0.03616
 32 Pd    0.01424   -0.00772    0.02191
 33 Pd    0.02726   -0.01147   -0.02647
 34 Pd   -0.02813   -0.02837    0.00583
 35 Pd   -0.00680    0.02669   -0.01657
 36 Pd    0.00646   -0.01428   -0.02728
 37 Pd   -0.02419   -0.02931    0.02086
 38 Au   -0.03155   -0.00654    0.03799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374528    0.011706   10.191490    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.166050    2.142855   10.129347    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549867    4.053410   10.882936    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.824094    1.859832   10.879581    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.222607    3.643418   11.487887    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441428    1.454934   11.617910    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.949229    3.328305   12.541561    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133185    1.104005   12.546226    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715257    2.938243   13.353806    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898423    0.721559   13.356121    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369244    2.569544   14.127214    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594213    0.374496   14.138055    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084720    2.204546   15.017682    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277344   -0.002213   14.983540    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791042    1.840624   15.813832    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568140    4.035000   15.786105    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.470109    1.460051   16.618721    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.282728    3.655292   16.599412    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.271911    1.133575   17.578600    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.044549    3.329658   17.523440    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.969631    0.722008   18.264136    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685627    2.925265   18.250982    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555212    0.362385   19.049618    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.309938    2.610528   19.200378    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887829    4.400734   10.101455    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680805    6.571522   10.085367    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356008    6.255805   10.833214    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.000663    5.856095   11.623893    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757317    5.493867   12.545317    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500780    5.111322   13.327436    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.151231    4.774356   14.124598    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.676876    6.575446   15.017389    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881355    4.386557   15.018052    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388170    6.236357   15.757921    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100590    5.841698   16.596345    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807594    5.480914   17.540205    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466499    5.145579   18.229934    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120788    4.758299   19.013445    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.887378    6.895331   19.085085    ( 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 05:40:54  -112.175901  -2.88
iter:   2 05:41:44  -112.245695  -3.59  -3.02
iter:   3 05:42:34  -112.197289c -3.94  -2.74
iter:   4 05:43:23  -112.154852c -4.44  -2.84
iter:   5 05:44:14  -112.153613c -5.00  -3.43
iter:   6 05:45:05  -112.152640c -5.07  -3.51
iter:   7 05:45:57  -112.152384c -5.29  -3.68
iter:   8 05:46:47  -112.152351c -5.66  -3.83
iter:   9 05:47:39  -112.152781c -5.76  -3.96
iter:  10 05:48:29  -112.152196c -6.18  -3.93
iter:  11 05:49:20  -112.152417c -6.31  -4.00c
iter:  12 05:50:10  -112.152291c -6.56  -4.20c
iter:  13 05:51:01  -112.152273c -6.72  -4.31c
iter:  14 05:51:52  -112.152225c -6.86  -4.43c
iter:  15 05:52:43  -112.152201c -7.16  -4.55c
iter:  16 05:53:32  -112.152305c -7.50c -4.62c

Converged after 16 iterations.

Dipole moment: (-0.133805, 1.055955, -0.197810) |e|*Ang

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

Kinetic:       -192.495578
Potential:      +26.451524
External:        +0.000000
XC:             +57.747138
Entropy (-ST):   -2.144106
Local:           -2.783336
--------------------------
Free energy:   -113.224358
Extrapolated:  -112.152305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42433    1.39316
  0   291     -0.40866    1.32496
  0   292     -0.37829    1.18321
  0   293     -0.36106    1.09884

  1   290     -0.39570    1.26582
  1   291     -0.37743    1.17909
  1   292     -0.37141    1.14977
  1   293     -0.34006    0.99418


Fermi level: -0.34123

No gap

Forces in eV/Ang:
  0 Pd   -0.01131   -0.00261   -0.01889
  1 Pd   -0.01028    0.00421   -0.02219
  2 Pd    0.00822   -0.01287   -0.00796
  3 Pd    0.01139   -0.01117    0.02306
  4 Au    0.02638    0.00633   -0.00739
  5 Pd    0.01868   -0.00559    0.00530
  6 Au   -0.00547   -0.01427    0.00021
  7 Pd    0.00645   -0.01063   -0.02715
  8 Pd    0.00345    0.01965   -0.00352
  9 Au    0.00310   -0.00957    0.02217
 10 Pd   -0.01240    0.01141   -0.00657
 11 Pd    0.00041    0.00965   -0.01009
 12 Pd    0.01686   -0.00416    0.00564
 13 Au   -0.01972    0.00416    0.00645
 14 Pd    0.02435    0.00337    0.01069
 15 Pd    0.00474    0.01266   -0.02555
 16 Pd   -0.01549    0.00473   -0.01730
 17 Au   -0.00418    0.01877   -0.01268
 18 Au   -0.01760   -0.00515    0.01244
 19 Pd    0.00114   -0.00588   -0.00632
 20 Pd   -0.00437    0.00658   -0.01161
 21 Pd    0.00064    0.01232   -0.01321
 22 Pd   -0.01940   -0.00850   -0.02428
 23 Au    0.00616   -0.01463   -0.01603
 24 Pd   -0.01787    0.00525    0.01442
 25 Pd   -0.01237   -0.00022    0.02475
 26 Pd    0.02455   -0.00678    0.00433
 27 Pd    0.03500    0.02263    0.00515
 28 Pd   -0.00185   -0.00412    0.00106
 29 Pd   -0.01743    0.01306   -0.01459
 30 Pd    0.00314    0.00719    0.00039
 31 Pd    0.00789   -0.00424    0.00327
 32 Pd   -0.00439   -0.00850    0.00586
 33 Pd   -0.00595    0.00669   -0.01892
 34 Pd   -0.01715   -0.01220    0.03338
 35 Pd   -0.00824    0.00266   -0.02067
 36 Pd   -0.00776   -0.00829   -0.02519
 37 Pd    0.00705   -0.01652    0.02145
 38 Au   -0.01078   -0.01787    0.02701

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.965    17.965   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.212    93.212   1.5% ||
Hamiltonian:                                13.016     0.095   0.0% |
 Atomic:                                     1.675     0.781   0.0% |
  XC Correction:                             0.894     0.894   0.0% |
 Calculate atomic Hamiltonians:              7.213     7.213   0.1% |
 Communicate:                                0.078     0.078   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 3.903     3.903   0.1% |
LCAO initialization:                        65.347     0.439   0.0% |
 LCAO eigensolver:                           5.252     0.003   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.158     0.158   0.0% |
  Orbital Layouts:                           0.412     0.412   0.0% |
  Potential matrix:                          4.571     4.571   0.1% |
  Sum over cells:                            0.052     0.052   0.0% |
 LCAO to grid:                              58.452    58.452   0.9% |
 Set positions (LCAO WFS):                   1.204     0.251   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.657     0.657   0.0% |
  ST tci:                                    0.229     0.229   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.366     0.366   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                5993.092   180.510   2.9% ||
 Davidson:                                5052.167  1007.022  16.2% |-----|
  Apply H:                                 490.781   478.300   7.7% |--|
   HMM T:                                   12.481    12.481   0.2% |
  Subspace diag:                           843.587     0.046   0.0% |
   calc_h_matrix:                          610.466   131.339   2.1% ||
    Apply H:                               479.127   466.558   7.5% |--|
     HMM T:                                 12.568    12.568   0.2% |
   diagonalize:                             15.247    15.247   0.2% |
   rotate_psi:                             217.828   217.828   3.5% ||
  calc. matrices:                         1776.765   787.447  12.7% |----|
   Apply H:                                989.319   963.438  15.5% |-----|
    HMM T:                                  25.881    25.881   0.4% |
  diagonalize:                             539.952   539.952   8.7% |--|
  rotate_psi:                              394.060   394.060   6.3% |--|
 Density:                                  464.066     0.009   0.0% |
  Atomic density matrices:                   1.522     1.522   0.0% |
  Mix:                                     196.498   196.498   3.2% ||
  Multipole moments:                         0.118     0.118   0.0% |
  Pseudo density:                          265.919   265.910   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              277.602     1.999   0.0% |
  Atomic:                                   37.614    18.824   0.3% |
   XC Correction:                           18.790    18.790   0.3% |
  Calculate atomic Hamiltonians:           149.466   149.466   2.4% ||
  Communicate:                               3.056     3.056   0.0% |
  Poisson:                                   0.981     0.981   0.0% |
  XC 3D grid:                               84.486    84.486   1.4% ||
 Orthonormalize:                            18.746     0.003   0.0% |
  calc_s_matrix:                             2.729     2.729   0.0% |
  inverse-cholesky:                          0.268     0.268   0.0% |
  projections:                              10.890    10.890   0.2% |
  rotate_psi_s:                              4.856     4.856   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      31.399    31.399   0.5% |
-------------------------------------------------------------------
Total:                                              6214.431 100.0%

Memory usage: 962.84 MiB
Date: Mon Mar 27 05:53:51 2023
