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

User:   lacmarco@node028.cluster
Date:   Sat Mar 25 00:15:34 2023
Arch:   x86_64
Pid:    66793
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: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 171.89 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PAu                         
              Au             Pd    Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                APd             Pd             
           Pd             Pd                   
                   PPd    Pd                   
              Au    Au       Pd    Au          
              Pd      Pd     Pd                
        Au             Pd             Pd       
                PPd             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 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 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 Au     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 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Au    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)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:17:30  -140.585780
iter:   2 00:18:06  -130.983351  -1.33  -1.21
iter:   3 00:19:01  -133.405794  -1.45  -1.27
iter:   4 00:19:39  -143.688105  -1.01  -1.27
iter:   5 00:20:19  -126.085975  -0.67  -1.29
iter:   6 00:21:13  -115.523456  -1.73  -1.68
iter:   7 00:22:25  -111.617968  -1.71  -1.79
iter:   8 00:23:22  -111.283540  -2.28  -1.79
iter:   9 00:24:12  -109.637082  -2.26  -1.89
iter:  10 00:24:53  -109.099324  -2.28  -2.01
iter:  11 00:25:31  -108.910308  -3.06  -2.12
iter:  12 00:26:07  -108.749638  -3.07  -2.16
iter:  13 00:26:45  -108.711320c -3.12  -2.25
iter:  14 00:27:30  -108.757254c -2.96  -2.34
iter:  15 00:28:32  -108.545321c -3.44  -2.32
iter:  16 00:29:21  -108.664927c -3.68  -2.53
iter:  17 00:30:08  -108.505492c -3.54  -2.46
iter:  18 00:30:58  -108.493559c -3.93  -2.74
iter:  19 00:31:45  -108.498584c -3.89  -2.90
iter:  20 00:32:25  -108.487314c -4.67  -2.98
iter:  21 00:33:11  -108.489630c -4.68  -3.13
iter:  22 00:33:55  -108.487347c -4.78  -3.19
iter:  23 00:34:37  -108.486870c -5.20  -3.31
iter:  24 00:35:17  -108.485652c -5.54  -3.45
iter:  25 00:36:10  -108.485701c -5.80  -3.64
iter:  26 00:36:47  -108.485483c -5.72  -3.71
iter:  27 00:37:28  -108.485720c -6.60  -3.75
iter:  28 00:38:09  -108.485491c -6.40  -3.79
iter:  29 00:38:59  -108.485972c -6.16  -3.81
iter:  30 00:39:48  -108.485598c -6.18  -3.90
iter:  31 00:40:35  -108.485677c -6.71  -4.17c
iter:  32 00:41:17  -108.485603c -7.00  -4.27c
iter:  33 00:41:51  -108.485673c -6.72  -4.40c
iter:  34 00:42:38  -108.485588c -7.23  -4.48c
iter:  35 00:43:12  -108.485672c -7.87c -4.59c

Converged after 35 iterations.

Dipole moment: (-1.677042, -0.978939, 0.057216) |e|*Ang

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

Kinetic:       -176.168185
Potential:      +17.276155
External:        +0.000000
XC:             +54.150939
Entropy (-ST):   -2.072241
Local:           -2.708461
--------------------------
Free energy:   -109.521792
Extrapolated:  -108.485672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52130    1.46057
  0   283     -0.49364    1.34497
  0   284     -0.46470    1.21178
  0   285     -0.42842    1.03360

  1   282     -0.49609    1.35570
  1   283     -0.47578    1.26402
  1   284     -0.42755    1.02926
  1   285     -0.40471    0.91526


Fermi level: -0.42170

No gap

Forces in eV/Ang:
  0 Pd    0.25807    0.09820    0.59785
  1 Pd    0.08722   -0.00624    0.43496
  2 Pd    0.17945    0.03219   -0.14601
  3 Pd   -0.02441    0.06646   -0.19236
  4 Pd   -0.03310    0.00046   -0.20237
  5 Pd    0.07621   -0.08169   -0.35440
  6 Pd   -0.39127    0.03035   -0.14218
  7 Pd   -0.26455    0.24466   -0.36080
  8 Au    0.19006   -0.15893   -0.15032
  9 Au    0.04943   -0.01537   -0.01006
 10 Pd    0.22040    0.05336   -0.03065
 11 Pd    0.08369   -0.20698    0.08358
 12 Pd   -0.04483    0.24679    0.02339
 13 Au   -0.16180    0.12184    0.17020
 14 Pd   -0.24820   -0.18030    0.09753
 15 Au    0.13719    0.24432   -0.04591
 16 Pd    0.16295   -0.23998   -0.23366
 17 Pd    0.36162    0.03846   -0.03807
 18 Pd    0.24403   -0.01210    0.25670
 19 Pd   -0.08094    0.03464    0.15108
 20 Pd   -0.25643   -0.10085   -0.10642
 21 Au   -0.48876    0.18443    0.48666
 22 Au    0.06417   -0.23972    0.35377
 23 Au    0.28122    0.10981    0.14795
 24 Pd   -0.09404   -0.08267    0.11189
 25 Pd   -0.05771    0.00104   -0.17409
 26 Pd    0.08179   -0.05377   -0.07509
 27 Pd   -0.35055   -0.11867   -0.45474
 28 Au   -0.09170   -0.08576   -0.24672
 29 Pd    0.43184   -0.02197   -0.06417
 30 Pd   -0.09381   -0.13409   -0.03888
 31 Pd    0.07205    0.18385    0.29673
 32 Pd   -0.29391   -0.05350    0.22253
 33 Pd    0.03457    0.01069   -0.20494
 34 Pd    0.16289   -0.16432    0.26203
 35 Pd   -0.08887    0.13858    0.02263
 36 Pd    0.05500    0.25054    0.01512
 37 Pd   -0.16735   -0.14307   -0.52177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305456    0.009820   10.128799    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083203    2.197588   10.112510    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605345    4.033275   10.873638    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790126    1.838489   10.869003    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276339    3.663733   11.687227    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492437    1.457306   11.672024    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932771    3.300353   12.512471    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150610    1.123572   12.490610    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.708990    2.915057   13.330883    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900095    0.731200   13.344909    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404273    2.569917   14.162075    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595769    0.345671   14.173498    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069998    2.222891   14.986704    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263469    0.012184   15.001385    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767748    1.813813   15.813344    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.601119    4.054487   15.799000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501111    1.441476   16.599450    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315811    3.667532   16.619008    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201468    1.097896   17.467711    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.963804    3.300782   17.457149    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.869508    0.722652   18.250625    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.641108    2.949392   18.309933    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.593817    0.342397   19.115868    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.410355    2.575562   19.095286    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859910    4.388157   10.080203    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658376    6.594740   10.051605    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.390412    6.222891   10.880730    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039427    5.850031   11.661990    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.757561    5.486954   12.502018    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.528000    5.126964   13.339498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.167684    4.749384   14.161253    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671351    6.613021   15.014038    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.839923    4.391074   15.006619    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385690    6.229336   15.783097    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090770    5.845466   16.649019    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.757844    5.509388   17.444304    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490316    5.154216   18.262778    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160330    4.748485   19.028314    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:44:30  -115.923883  -1.37
iter:   2 00:45:28  -150.159425  -1.11  -1.78
iter:   3 00:46:36  -112.654384  -1.70  -1.42
iter:   4 00:47:27  -109.439348  -2.17  -2.00
iter:   5 00:48:10  -109.047803  -2.94  -2.31
iter:   6 00:48:50  -108.912572  -2.85  -2.43
iter:   7 00:49:26  -108.910222c -3.51  -2.49
iter:   8 00:50:06  -108.785670c -3.58  -2.51
iter:   9 00:50:45  -108.770650c -3.86  -2.76
iter:  10 00:51:26  -108.761277c -4.08  -2.86
iter:  11 00:52:08  -108.757472c -4.64  -3.00
iter:  12 00:52:53  -108.754933c -4.65  -3.07
iter:  13 00:53:36  -108.755286c -4.59  -3.22
iter:  14 00:54:20  -108.755985c -5.01  -3.34
iter:  15 00:55:05  -108.754675c -5.35  -3.47
iter:  16 00:55:47  -108.754505c -5.11  -3.58
iter:  17 00:56:29  -108.756073c -5.55  -3.71
iter:  18 00:57:08  -108.754389c -5.88  -3.58
iter:  19 00:57:38  -108.754306c -6.21  -3.86
iter:  20 00:58:09  -108.754128c -6.17  -3.95
iter:  21 00:58:40  -108.754146c -6.52  -4.06c
iter:  22 00:59:28  -108.754142c -6.72  -4.12c
iter:  23 01:00:09  -108.754059c -6.96  -4.16c
iter:  24 01:01:03  -108.754435c -6.88  -4.14c
iter:  25 01:01:45  -108.754246c -6.97  -4.14c
iter:  26 01:02:30  -108.754290c -7.05  -4.36c
iter:  27 01:03:15  -108.754253c -7.08  -4.40c
iter:  28 01:03:57  -108.754209c -7.37  -4.50c
iter:  29 01:04:58  -108.754225c -7.54c -4.62c

Converged after 29 iterations.

Dipole moment: (-2.956733, -1.949594, 0.165210) |e|*Ang

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

Kinetic:       -184.228208
Potential:      +24.132643
External:        +0.000000
XC:             +55.110412
Entropy (-ST):   -2.067023
Local:           -2.735560
--------------------------
Free energy:   -109.787736
Extrapolated:  -108.754225

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53238    1.45136
  0   283     -0.51146    1.36427
  0   284     -0.47880    1.21508
  0   285     -0.43931    1.02105

  1   282     -0.51211    1.36707
  1   283     -0.48528    1.24576
  1   284     -0.43541    1.00154
  1   285     -0.41731    0.91125


Fermi level: -0.43510

No gap

Forces in eV/Ang:
  0 Pd    0.16081    0.01805    0.22304
  1 Pd    0.07642    0.02098    0.12042
  2 Pd    0.09746    0.02927   -0.10121
  3 Pd    0.02510    0.03054   -0.07543
  4 Pd   -0.11774    0.01500   -0.22299
  5 Pd   -0.08094   -0.00249   -0.21390
  6 Pd   -0.04305    0.04003    0.07818
  7 Pd   -0.08762   -0.02446    0.13657
  8 Au    0.04879   -0.00398   -0.00970
  9 Au   -0.09794   -0.03139   -0.05340
 10 Pd    0.02643    0.00159   -0.04560
 11 Pd    0.06330   -0.00660   -0.08158
 12 Pd   -0.00433   -0.03888   -0.05791
 13 Au    0.15874   -0.10024   -0.11016
 14 Pd    0.04999    0.09323    0.07253
 15 Au   -0.03571   -0.10869    0.08339
 16 Pd   -0.07502    0.10539    0.19281
 17 Pd    0.01181   -0.04838   -0.05116
 18 Pd    0.04126    0.03478    0.19513
 19 Pd    0.02240   -0.03011    0.17042
 20 Pd    0.00035   -0.02609    0.08193
 21 Au   -0.02936   -0.00023    0.20151
 22 Au    0.04823    0.14774    0.05808
 23 Au   -0.06628   -0.02602   -0.06803
 24 Pd   -0.03563   -0.08411    0.00576
 25 Pd    0.07077   -0.02472   -0.05995
 26 Pd   -0.03519    0.03276   -0.11841
 27 Pd   -0.16305   -0.06027   -0.13796
 28 Au   -0.07198    0.04371    0.10839
 29 Pd    0.02078   -0.02427   -0.10997
 30 Pd    0.05696    0.02410   -0.05218
 31 Pd   -0.11972   -0.01489   -0.11219
 32 Pd    0.01746   -0.01134   -0.04702
 33 Pd    0.13192    0.05141    0.02934
 34 Pd    0.08910    0.05373    0.11339
 35 Pd   -0.02011    0.01354    0.08850
 36 Pd   -0.07324    0.01916   -0.03884
 37 Pd   -0.06071   -0.11056   -0.19885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329488    0.014049   10.167438    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093841    2.199840   10.135852    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.620420    4.037322   10.858875    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792446    1.843440   10.856153    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262189    3.665452   11.657341    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484900    1.455215   11.639811    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.919210    3.305586   12.518235    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134774    1.126196   12.498192    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.718753    2.911088   13.326453    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.890027    0.727284   13.338601    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412160    2.571278   14.156201    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604833    0.340341   14.166050    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068513    2.223919   14.980622    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277978    0.003457   14.992597    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767955    1.820449   15.823766    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.600085    4.047506   15.807487    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496168    1.448177   16.616252    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325156    3.662870   16.612337    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211568    1.101591   17.495624    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964565    3.298117   17.479909    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.863877    0.717449   18.257607    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.626951    2.953445   18.343660    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.600732    0.353930   19.130312    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.409023    2.575026   19.090806    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853770    4.376744   10.083334    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665164    6.591947   10.040923    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388211    6.225435   10.865576    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013093    5.840538   11.636212    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.747330    5.490038   12.508912    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.539920    5.123712   13.325547    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172099    4.749164   14.154447    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659303    6.615391   15.007818    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.835411    4.388598   15.006183    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401488    6.235431   15.781907    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104526    5.847955   16.667736    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.753587    5.513995   17.454890    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483188    5.161941   18.258686    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149710    4.732723   18.994113    ( 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 01:06:05  -110.502112  -1.91
iter:   2 01:06:59  -116.728825  -1.86  -2.08
iter:   3 01:07:45  -109.620178  -2.28  -1.82
iter:   4 01:08:42  -108.901499  -3.10  -2.29
iter:   5 01:09:29  -108.915126  -3.48  -2.75
iter:   6 01:10:06  -108.859769c -3.77  -2.66
iter:   7 01:10:40  -108.842771c -4.25  -2.93
iter:   8 01:11:10  -108.840448c -4.44  -3.09
iter:   9 01:11:42  -108.839290c -4.87  -3.20
iter:  10 01:12:17  -108.839794c -4.90  -3.30
iter:  11 01:12:51  -108.837743c -5.21  -3.28
iter:  12 01:13:29  -108.836837c -5.26  -3.53
iter:  13 01:14:06  -108.836674c -5.69  -3.67
iter:  14 01:14:44  -108.836942c -5.68  -3.74
iter:  15 01:15:22  -108.836353c -6.03  -3.90
iter:  16 01:15:58  -108.836574c -6.15  -3.97
iter:  17 01:16:34  -108.836387c -6.43  -4.05c
iter:  18 01:17:13  -108.836646c -6.49  -4.16c
iter:  19 01:17:50  -108.836346c -6.90  -4.08c
iter:  20 01:18:25  -108.836381c -7.11  -4.30c
iter:  21 01:19:04  -108.836387c -6.89  -4.39c
iter:  22 01:19:40  -108.836386c -7.29  -4.55c
iter:  23 01:20:14  -108.836437c -7.23  -4.63c
iter:  24 01:20:43  -108.836355c -7.64c -4.81c

Converged after 24 iterations.

Dipole moment: (-2.809645, -1.815822, 0.150132) |e|*Ang

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

Kinetic:       -187.422655
Potential:      +26.727337
External:        +0.000000
XC:             +55.603215
Entropy (-ST):   -2.050697
Local:           -2.718903
--------------------------
Free energy:   -109.861703
Extrapolated:  -108.836355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54038    1.44577
  0   283     -0.52362    1.37618
  0   284     -0.48501    1.19986
  0   285     -0.44727    1.01387

  1   282     -0.52273    1.37238
  1   283     -0.49546    1.24945
  1   284     -0.44262    0.99061
  1   285     -0.42434    0.89954


Fermi level: -0.44449

No gap

Forces in eV/Ang:
  0 Pd    0.10953   -0.02082    0.01652
  1 Pd    0.04546   -0.00273    0.03348
  2 Pd   -0.04146    0.03445   -0.06221
  3 Pd    0.03249    0.02550   -0.00124
  4 Pd   -0.06068   -0.03349   -0.14633
  5 Pd   -0.08368    0.02636   -0.11393
  6 Pd    0.04407    0.01736    0.08111
  7 Pd   -0.02154   -0.01334    0.16237
  8 Au   -0.01259    0.00084   -0.02092
  9 Au    0.01161    0.02615   -0.03036
 10 Pd   -0.04428   -0.01861   -0.00984
 11 Pd    0.03015    0.06769   -0.04421
 12 Pd    0.02778   -0.05565    0.03418
 13 Au   -0.05954    0.02187    0.06079
 14 Pd    0.03155    0.02816    0.02254
 15 Au   -0.01903   -0.01249    0.02800
 16 Pd    0.02372    0.02266    0.04691
 17 Pd   -0.04392   -0.04229   -0.10979
 18 Pd   -0.02307    0.01724    0.06129
 19 Pd    0.05320   -0.04140    0.05738
 20 Pd    0.06880   -0.02165    0.04894
 21 Au    0.01067    0.01351    0.12735
 22 Au   -0.00367    0.06612    0.02679
 23 Au   -0.09489   -0.00017   -0.03113
 24 Pd    0.02937   -0.02477    0.02653
 25 Pd    0.06794   -0.04443    0.01538
 26 Pd   -0.07804    0.06742   -0.11669
 27 Pd   -0.06638   -0.05465   -0.02524
 28 Au    0.00457   -0.05866   -0.04822
 29 Pd   -0.05478    0.00881   -0.01646
 30 Pd    0.02902    0.05275   -0.02331
 31 Pd    0.03294   -0.04788   -0.01444
 32 Pd    0.04681   -0.04471    0.02313
 33 Pd    0.03609    0.00497    0.02391
 34 Pd    0.05669    0.10512   -0.02668
 35 Pd    0.01528   -0.03379    0.05197
 36 Pd   -0.03399   -0.00526   -0.04395
 37 Pd   -0.06316   -0.03075   -0.03102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356128    0.013585   10.189498    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104938    2.200196   10.153236    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.621715    4.043961   10.843352    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797631    1.849475   10.849482    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248222    3.661331   11.623954    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471121    1.457389   11.608673    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.916729    3.310213   12.530364    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.123449    1.127669   12.520305    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.722341    2.908216   13.320420    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888564    0.729433   13.331952    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410894    2.569659   14.152407    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613166    0.345966   14.157962    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071469    2.218856   14.983518    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.273131    0.004643   14.999748    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770034    1.825018   15.831644    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598381    4.045665   15.814025    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499373    1.451400   16.626577    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325860    3.655601   16.594040    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214328    1.105231   17.516809    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971565    3.291649   17.497655    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.869061    0.711528   18.265972    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.618564    2.958631   18.378548    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.603318    0.365032   19.142765    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.397904    2.575899   19.086266    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854802    4.368344   10.089316    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676632    6.584672   10.037560    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377192    6.235353   10.842906    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.990822    5.828238   11.618928    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.743415    5.481988   12.502105    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.540702    5.123580   13.317600    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176853    4.755223   14.148333    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660375    6.611283   15.006492    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.837512    4.380856   15.011506    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.412579    6.238418   15.782837    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.119075    5.862092   16.673241    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.753349    5.512232   17.466249    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476377    5.166437   18.251154    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135321    4.721324   18.972340    ( 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 01:21:57  -110.071552  -2.06
iter:   2 01:22:44  -116.927090  -1.97  -2.16
iter:   3 01:23:29  -109.407813  -2.34  -1.82
iter:   4 01:23:59  -108.917423  -3.13  -2.40
iter:   5 01:24:32  -108.934633  -3.60  -2.85
iter:   6 01:25:20  -108.888991c -4.15  -2.75
iter:   7 01:25:49  -108.883969c -4.55  -3.06
iter:   8 01:26:23  -108.881717c -4.52  -3.16
iter:   9 01:27:01  -108.880319c -4.92  -3.31
iter:  10 01:27:31  -108.880103c -5.00  -3.45
iter:  11 01:28:11  -108.880657c -5.42  -3.44
iter:  12 01:28:52  -108.879103c -5.41  -3.56
iter:  13 01:29:42  -108.879399c -5.64  -3.70
iter:  14 01:30:27  -108.878886c -6.10  -3.90
iter:  15 01:31:06  -108.879128c -5.92  -3.92
iter:  16 01:31:42  -108.879174c -6.35  -4.10c
iter:  17 01:32:15  -108.878894c -6.78  -4.14c
iter:  18 01:32:48  -108.878991c -6.74  -4.18c
iter:  19 01:33:20  -108.878882c -6.89  -4.36c
iter:  20 01:33:53  -108.878950c -7.33  -4.46c
iter:  21 01:34:29  -108.878932c -7.17  -4.54c
iter:  22 01:35:05  -108.878991c -7.54c -4.65c

Converged after 22 iterations.

Dipole moment: (-3.148664, -1.745944, 0.143485) |e|*Ang

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

Kinetic:       -189.906411
Potential:      +28.751885
External:        +0.000000
XC:             +56.008426
Entropy (-ST):   -2.035154
Local:           -2.715314
--------------------------
Free energy:   -109.896568
Extrapolated:  -108.878991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54821    1.43929
  0   283     -0.53314    1.37655
  0   284     -0.49106    1.18350
  0   285     -0.45698    1.01519

  1   282     -0.53223    1.37264
  1   283     -0.50499    1.24985
  1   284     -0.45170    0.98883
  1   285     -0.43347    0.89803


Fermi level: -0.45394

No gap

Forces in eV/Ang:
  0 Pd    0.05508   -0.01774   -0.04078
  1 Pd    0.01641   -0.03331    0.02581
  2 Pd   -0.05671    0.00541   -0.03883
  3 Pd    0.00365    0.01050    0.00797
  4 Pd   -0.01726   -0.03946   -0.03847
  5 Pd    0.00396    0.00716   -0.04355
  6 Pd    0.01196   -0.01489    0.04651
  7 Pd    0.00733   -0.02187    0.07641
  8 Au   -0.00655    0.02636    0.00378
  9 Au    0.01842    0.00244    0.01318
 10 Pd   -0.05401    0.03749   -0.03708
 11 Pd   -0.03529    0.04409   -0.04943
 12 Pd    0.02395   -0.04630    0.06325
 13 Au    0.00938   -0.02225    0.04177
 14 Pd    0.04328   -0.01469    0.01553
 15 Au   -0.01436   -0.01182   -0.00741
 16 Pd   -0.01913    0.02765    0.00317
 17 Pd   -0.00567    0.00831   -0.05389
 18 Pd    0.01203    0.00870    0.00259
 19 Pd    0.00504   -0.00644   -0.00708
 20 Pd    0.05679    0.00073    0.01476
 21 Au    0.02427    0.01414    0.04739
 22 Au   -0.02449   -0.02604    0.00716
 23 Au   -0.06805    0.03211   -0.00141
 24 Pd    0.01929    0.00604   -0.00841
 25 Pd    0.03070    0.00437    0.03583
 26 Pd   -0.04034    0.03103   -0.05380
 27 Pd   -0.00502   -0.00892    0.02823
 28 Au   -0.00813    0.03033    0.01022
 29 Pd   -0.02044    0.02050   -0.01220
 30 Pd   -0.01909    0.00472   -0.03186
 31 Pd    0.02640   -0.03253    0.00513
 32 Pd    0.03634    0.00866    0.02849
 33 Pd    0.00845   -0.01046    0.00690
 34 Pd   -0.00942    0.01451   -0.01070
 35 Pd    0.01861   -0.03318    0.02245
 36 Pd    0.01290   -0.01908   -0.02170
 37 Pd   -0.04174    0.01784   -0.00484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.372851    0.011732   10.194425    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111029    2.195953   10.164200    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.616265    4.046718   10.832622    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799499    1.852962   10.847251    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241126    3.655182   11.607479    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467904    1.458453   11.591414    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.915448    3.309858   12.539739    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.119579    1.125889   12.535706    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.723736    2.910356   13.318730    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889826    0.729821   13.331550    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404585    2.574667   14.145804    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611403    0.352221   14.148804    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075152    2.212084   14.992239    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.274393    0.001282   15.006596    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775832    1.824309   15.836878    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.596258    4.043507   15.815277    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497389    1.456016   16.630540    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327085    3.654679   16.581712    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218230    1.107603   17.525519    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973743    3.289095   17.503471    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876795    0.709488   18.270366    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.617307    2.962614   18.397668    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.601439    0.364637   19.148943    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.386617    2.580687   19.084929    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856810    4.365865   10.090137    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684010    6.583311   10.040152    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369133    6.241993   10.828625    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.981467    5.822933   11.615055    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.740135    5.484382   12.502044    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.540366    5.125957   13.312523    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175570    4.756911   14.141792    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663157    6.606593   15.006967    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.841774    4.379874   15.017107    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.417986    6.238330   15.783372    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122942    5.867176   16.675603    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.755179    5.508112   17.473062    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475972    5.166269   18.246082    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.124828    4.719172   18.961901    ( 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 01:35:54  -109.104977  -2.59
iter:   2 01:36:25  -109.262067  -2.91  -2.54
iter:   3 01:36:58  -109.400075  -3.15  -2.43
iter:   4 01:37:30  -108.897422  -3.74  -2.35
iter:   5 01:37:56  -108.896893  -4.56  -3.24
iter:   6 01:38:24  -108.894685c -4.78  -3.29
iter:   7 01:38:56  -108.893453c -4.93  -3.42
iter:   8 01:39:32  -108.892972c -5.34  -3.58
iter:   9 01:40:14  -108.892666c -5.42  -3.74
iter:  10 01:40:54  -108.894238c -5.70  -3.88
iter:  11 01:41:34  -108.892519c -6.09  -3.72
iter:  12 01:42:13  -108.892679c -6.13  -3.95
iter:  13 01:42:51  -108.892571c -6.39  -4.17c
iter:  14 01:43:35  -108.892648c -6.57  -4.29c
iter:  15 01:44:26  -108.892551c -6.84  -4.33c
iter:  16 01:45:23  -108.892499c -7.03  -4.48c
iter:  17 01:46:17  -108.892620c -7.38  -4.62c
iter:  18 01:47:13  -108.892448c -7.36  -4.54c
iter:  19 01:48:03  -108.892498c -7.73c -4.70c

Converged after 19 iterations.

Dipole moment: (-3.150267, -1.459598, 0.111452) |e|*Ang

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

Kinetic:       -190.832172
Potential:      +29.502260
External:        +0.000000
XC:             +56.164228
Entropy (-ST):   -2.027872
Local:           -2.712877
--------------------------
Free energy:   -109.906434
Extrapolated:  -108.892498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55232    1.43520
  0   283     -0.53837    1.37698
  0   284     -0.49429    1.17432
  0   285     -0.46315    1.02045

  1   282     -0.53645    1.36872
  1   283     -0.50971    1.24798
  1   284     -0.45610    0.98521
  1   285     -0.43885    0.89930


Fermi level: -0.45906

No gap

Forces in eV/Ang:
  0 Pd    0.01544   -0.01295   -0.02645
  1 Pd    0.00460   -0.02741    0.01666
  2 Pd   -0.03884   -0.00471   -0.00985
  3 Pd    0.00066    0.00817    0.01293
  4 Pd   -0.00475   -0.01515   -0.00575
  5 Pd    0.02937   -0.00634   -0.01495
  6 Pd    0.00973   -0.01096    0.02213
  7 Pd   -0.00021   -0.01050    0.01680
  8 Au   -0.02494    0.03835   -0.02084
  9 Au    0.01360    0.01584    0.02660
 10 Pd   -0.00686   -0.00179   -0.01636
 11 Pd    0.00131    0.01408   -0.02098
 12 Pd    0.00716   -0.01426    0.04053
 13 Au   -0.03880    0.01606    0.03552
 14 Pd    0.02119   -0.01872    0.01017
 15 Au    0.00269    0.00092   -0.00666
 16 Pd    0.00317   -0.00077   -0.02525
 17 Pd   -0.00155    0.00380   -0.01282
 18 Pd    0.00275    0.00145   -0.00478
 19 Pd    0.00080    0.00614   -0.01526
 20 Pd    0.02036    0.00546   -0.00357
 21 Au    0.00143    0.00660    0.00802
 22 Au   -0.01337   -0.01966   -0.00483
 23 Au   -0.02621    0.01686   -0.00097
 24 Pd    0.00316    0.01248    0.00229
 25 Pd    0.00648    0.01393    0.02672
 26 Pd    0.00592   -0.00711   -0.02043
 27 Pd    0.01129    0.01045    0.02096
 28 Au   -0.00600    0.00693    0.00905
 29 Pd   -0.00872    0.01901   -0.02935
 30 Pd   -0.01126   -0.00652   -0.01914
 31 Pd    0.03152   -0.01196    0.03059
 32 Pd   -0.00065    0.00118    0.01937
 33 Pd    0.00174   -0.01255   -0.01802
 34 Pd   -0.01553   -0.00548   -0.01014
 35 Pd    0.01149   -0.00483    0.00849
 36 Pd    0.00291   -0.01696   -0.01318
 37 Pd   -0.00816    0.01057    0.01285

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380264    0.009641   10.193730    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.113729    2.191401   10.170024    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610344    4.047022   10.827922    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800281    1.855177   10.847924    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237866    3.651732   11.600908    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470379    1.457867   11.583531    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.916200    3.308630   12.545611    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.117911    1.123939   12.542794    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.721005    2.915982   13.315311    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891349    0.731939   13.334613    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402357    2.575502   14.141743    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611763    0.355646   14.143219    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076999    2.208264   14.999440    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.270198    0.002160   15.012487    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780373    1.822267   15.840045    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.595893    4.042454   15.815299    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497011    1.457649   16.629375    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327211    3.654526   16.576470    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219769    1.108623   17.528457    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974647    3.289026   17.504111    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881439    0.709486   18.271549    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.616871    2.964517   18.405032    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.599539    0.363022   19.150285    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.379850    2.583916   19.083979    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857509    4.366320   10.090807    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687236    6.584585   10.043951    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367666    6.242941   10.821409    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.979440    5.822529   11.615844    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.738072    5.485922   12.503748    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.539216    5.128936   13.306549    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174205    4.756695   14.137270    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667399    6.603718   15.010541    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842804    4.379561   15.020840    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.420472    6.236972   15.781238    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122554    5.868233   16.675531    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.757036    5.506565   17.476535    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475678    5.164125   18.242739    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120678    4.719214   18.959659    ( 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 01:49:25  -108.924779  -3.18
iter:   2 01:50:25  -108.907633  -3.77  -3.00
iter:   3 01:51:06  -108.930871c -4.29  -3.12
iter:   4 01:52:00  -108.897711c -4.68  -2.94
iter:   5 01:52:41  -108.897163c -5.29  -3.46
iter:   6 01:53:27  -108.896686c -5.43  -3.61
iter:   7 01:54:13  -108.896329c -5.53  -3.74
iter:   8 01:54:55  -108.896137c -5.86  -3.91
iter:   9 01:55:42  -108.896535c -6.10  -4.04c
iter:  10 01:56:23  -108.895944c -6.35  -4.15c
iter:  11 01:57:09  -108.896292c -6.44  -3.94
iter:  12 01:57:55  -108.896219c -6.76  -4.24c
iter:  13 01:58:37  -108.896174c -6.93  -4.41c
iter:  14 01:59:23  -108.896172c -7.08  -4.58c
iter:  15 01:59:59  -108.896150c -7.30  -4.71c
iter:  16 02:00:43  -108.896136c -7.60c -4.80c

Converged after 16 iterations.

Dipole moment: (-3.268514, -1.379356, 0.103252) |e|*Ang

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

Kinetic:       -191.080774
Potential:      +29.707085
External:        +0.000000
XC:             +56.201915
Entropy (-ST):   -2.026201
Local:           -2.711261
--------------------------
Free energy:   -109.909237
Extrapolated:  -108.896136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55408    1.43413
  0   283     -0.54058    1.37778
  0   284     -0.49536    1.16972
  0   285     -0.46570    1.02305

  1   282     -0.53793    1.36636
  1   283     -0.51129    1.24588
  1   284     -0.45769    0.98301
  1   285     -0.44123    0.90102


Fermi level: -0.46109

No gap

Forces in eV/Ang:
  0 Pd   -0.00493   -0.00897   -0.01318
  1 Pd   -0.00120   -0.00748    0.00734
  2 Pd   -0.00679   -0.00469   -0.00336
  3 Pd    0.00227   -0.00488    0.00700
  4 Pd    0.00888    0.00110    0.00535
  5 Pd    0.01533   -0.00444    0.00155
  6 Pd   -0.01275   -0.00384   -0.00239
  7 Pd    0.00482   -0.00220   -0.01056
  8 Au    0.00298    0.00983   -0.00392
  9 Au    0.00828    0.00760    0.02050
 10 Pd    0.00004    0.00552   -0.00924
 11 Pd   -0.00393    0.00804   -0.01282
 12 Pd   -0.00109    0.00041    0.01138
 13 Au   -0.00357    0.00416    0.01584
 14 Pd    0.00791   -0.00312   -0.00166
 15 Au    0.00729   -0.00270   -0.01971
 16 Pd   -0.00088   -0.00471   -0.00981
 17 Pd    0.00286    0.00166    0.01097
 18 Pd   -0.00214   -0.00231    0.00070
 19 Pd    0.00074    0.00946   -0.00830
 20 Pd   -0.00202    0.00481   -0.00696
 21 Au   -0.01418    0.00063   -0.00925
 22 Au   -0.00499   -0.00986   -0.01388
 23 Au   -0.00103    0.00068   -0.00556
 24 Pd   -0.01170    0.00631    0.00632
 25 Pd   -0.00305    0.00914    0.02039
 26 Pd    0.02019   -0.01394    0.00021
 27 Pd    0.01766    0.00526    0.00682
 28 Au   -0.01229    0.02141    0.01556
 29 Pd    0.00559    0.00494   -0.01627
 30 Pd   -0.00894   -0.01504   -0.00602
 31 Pd    0.00259    0.00122    0.01673
 32 Pd   -0.01404    0.00381    0.01083
 33 Pd    0.00151   -0.00948   -0.02384
 34 Pd   -0.01247   -0.01518    0.00221
 35 Pd   -0.00099    0.00892   -0.00090
 36 Pd    0.00057   -0.00058   -0.00614
 37 Pd    0.00771    0.00191    0.01205

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.688    23.687   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.910    89.910   1.4% ||
Hamiltonian:                                20.803     0.081   0.0% |
 Atomic:                                     8.259     7.294   0.1% |
  XC Correction:                             0.965     0.965   0.0% |
 Calculate atomic Hamiltonians:              6.935     6.935   0.1% |
 Communicate:                                0.525     0.525   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 4.958     4.958   0.1% |
LCAO initialization:                        53.536     0.278   0.0% |
 LCAO eigensolver:                           4.512     0.002   0.0% |
  Calculate projections:                     0.021     0.021   0.0% |
  DenseAtomicCorrection:                     0.015     0.015   0.0% |
  Distribute overlap matrix:                 1.704     1.704   0.0% |
  Orbital Layouts:                           0.238     0.238   0.0% |
  Potential matrix:                          2.503     2.503   0.0% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              47.303    47.303   0.7% |
 Set positions (LCAO WFS):                   1.443     0.831   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.421     0.421   0.0% |
  ST tci:                                    0.147     0.147   0.0% |
  mktci:                                     0.042     0.042   0.0% |
PWDescriptor:                                0.937     0.937   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                6094.366   384.848   6.1% |-|
 Davidson:                                4922.728   941.054  14.9% |-----|
  Apply H:                                 514.841   503.801   8.0% |--|
   HMM T:                                   11.040    11.040   0.2% |
  Subspace diag:                           848.353     0.041   0.0% |
   calc_h_matrix:                          628.613   138.911   2.2% ||
    Apply H:                               489.702   477.704   7.6% |--|
     HMM T:                                 11.998    11.998   0.2% |
   diagonalize:                             18.997    18.997   0.3% |
   rotate_psi:                             200.702   200.702   3.2% ||
  calc. matrices:                         1847.995   845.138  13.4% |----|
   Apply H:                               1002.857   980.996  15.5% |-----|
    HMM T:                                  21.861    21.861   0.3% |
  diagonalize:                             393.793   393.793   6.2% |-|
  rotate_psi:                              376.692   376.692   6.0% |-|
 Density:                                  472.964     0.007   0.0% |
  Atomic density matrices:                   2.229     2.229   0.0% |
  Mix:                                     180.436   180.436   2.9% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          290.190   290.182   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              295.360     1.846   0.0% |
  Atomic:                                   45.823    26.056   0.4% |
   XC Correction:                           19.767    19.767   0.3% |
  Calculate atomic Hamiltonians:           135.605   135.605   2.1% ||
  Communicate:                               3.519     3.519   0.1% |
  Poisson:                                   1.034     1.034   0.0% |
  XC 3D grid:                              107.533   107.533   1.7% ||
 Orthonormalize:                            18.465     0.003   0.0% |
  calc_s_matrix:                             3.329     3.329   0.1% |
  inverse-cholesky:                          0.338     0.338   0.0% |
  projections:                              10.112    10.112   0.2% |
  rotate_psi_s:                              4.684     4.684   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      38.788    38.788   0.6% |
-------------------------------------------------------------------
Total:                                              6322.064 100.0%

Memory usage: 920.96 MiB
Date: Sat Mar 25 02:00:56 2023
