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

User:   lacmarco@node055.cluster
Date:   Sat Mar 25 03:27:12 2023
Arch:   x86_64
Pid:    59002
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.47 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                   
                   PPd                         
              Pd             Pd    Au          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PAu             Pd             
           Pd             Au                   
                   PPd    Pd                   
              Pd    Pd       Au    Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd                                  
                          Au                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 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 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 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 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 Au     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 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Au    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 03:29:08  -141.131637
iter:   2 03:29:51  -131.202326  -1.31  -1.20
iter:   3 03:30:33  -128.979630  -1.45  -1.27
iter:   4 03:31:16  -153.654291  -0.82  -1.30
iter:   5 03:32:06  -121.595734  -0.85  -1.28
iter:   6 03:32:49  -112.980857  -1.74  -1.71
iter:   7 03:33:33  -110.721528  -2.21  -1.79
iter:   8 03:34:15  -110.637891  -1.86  -1.86
iter:   9 03:34:50  -109.204633  -2.53  -1.91
iter:  10 03:35:25  -109.035908  -2.87  -2.04
iter:  11 03:36:05  -108.881804  -2.98  -2.11
iter:  12 03:36:45  -109.211914  -2.88  -2.22
iter:  13 03:37:31  -108.778827  -3.09  -2.22
iter:  14 03:38:11  -108.712747  -3.50  -2.49
iter:  15 03:38:53  -108.693235c -3.98  -2.65
iter:  16 03:39:33  -108.668541c -3.41  -2.74
iter:  17 03:40:13  -108.665014c -4.22  -2.99
iter:  18 03:40:54  -108.664502c -4.55  -3.03
iter:  19 03:41:34  -108.667593c -4.84  -3.07
iter:  20 03:42:15  -108.662144c -4.77  -3.04
iter:  21 03:42:55  -108.662636c -5.22  -3.23
iter:  22 03:43:36  -108.662562c -5.14  -3.30
iter:  23 03:44:17  -108.662684c -5.23  -3.45
iter:  24 03:44:57  -108.663008c -6.01  -3.63
iter:  25 03:45:37  -108.662894c -5.80  -3.64
iter:  26 03:46:18  -108.661789c -5.61  -3.55
iter:  27 03:46:59  -108.661671c -6.27  -4.06c
iter:  28 03:47:39  -108.661691c -6.44  -4.16c
iter:  29 03:48:20  -108.661768c -6.58  -4.24c
iter:  30 03:49:01  -108.661774c -7.17  -4.37c
iter:  31 03:49:41  -108.661848c -7.78c -4.37c

Converged after 31 iterations.

Dipole moment: (1.269814, 0.954921, -0.007986) |e|*Ang

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

Kinetic:       -180.682189
Potential:      +20.880180
External:        +0.000000
XC:             +54.889999
Entropy (-ST):   -2.116187
Local:           -2.691744
--------------------------
Free energy:   -109.719941
Extrapolated:  -108.661848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53264    1.42214
  0   283     -0.52192    1.37711
  0   284     -0.47258    1.14889
  0   285     -0.45797    1.07679

  1   282     -0.50425    1.29894
  1   283     -0.49184    1.24140
  1   284     -0.47558    1.16348
  1   285     -0.46114    1.09250


Fermi level: -0.44258

No gap

Forces in eV/Ang:
  0 Au    0.10206    0.05004   -0.03367
  1 Au    0.02453    0.01523   -0.31237
  2 Pd    0.00031    0.10155    0.13399
  3 Pd    0.28560   -0.03711    0.05196
  4 Pd   -0.46852   -0.04829   -0.34146
  5 Pd   -0.24187    0.21655   -0.18319
  6 Au    0.26482   -0.17391    0.04611
  7 Pd   -0.12405    0.03158    0.24211
  8 Pd    0.18897   -0.07578    0.06718
  9 Pd    0.17057   -0.13054   -0.01257
 10 Pd   -0.06280   -0.03802   -0.03289
 11 Pd   -0.18391    0.17899   -0.06368
 12 Pd   -0.04408   -0.08300    0.07176
 13 Pd    0.11007    0.18345    0.04527
 14 Pd   -0.07932    0.15274   -0.06659
 15 Pd    0.09313   -0.12714   -0.17791
 16 Au    0.06888   -0.00145    0.07914
 17 Pd    0.15939    0.06858    0.22194
 18 Pd    0.04056    0.21820    0.35588
 19 Pd   -0.04088   -0.10212    0.24446
 20 Pd    0.10962    0.11508    0.06211
 21 Pd   -0.03345   -0.12774    0.03192
 22 Pd   -0.04651   -0.07624   -0.14769
 23 Pd   -0.05112    0.09743   -0.31948
 24 Pd    0.16605   -0.07297   -0.01325
 25 Pd    0.24956   -0.22405    0.15115
 26 Pd   -0.30322    0.04986   -0.00399
 27 Au   -0.26751    0.09309   -0.55319
 28 Pd    0.27882    0.02312   -0.05097
 29 Pd   -0.06384   -0.08858   -0.11194
 30 Au   -0.24612   -0.01701    0.31112
 31 Au    0.05242    0.14936   -0.24446
 32 Pd    0.03908   -0.17119    0.01485
 33 Pd    0.00990   -0.06439    0.12541
 34 Pd    0.07882    0.01405    0.41946
 35 Au   -0.12895   -0.01402    0.63345
 36 Pd    0.18984    0.01510   -0.01137
 37 Pd   -0.29050   -0.10275   -0.61748

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.289855    0.005004   10.065647    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076934    2.199735   10.037777    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587431    4.040210   10.901638    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821127    1.828132   10.893435    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232797    3.658858   11.673319    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460629    1.487129   11.689145    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.998380    3.279927   12.531301    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164660    1.102264   12.550901    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708881    2.923371   13.352633    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912208    0.719683   13.344658    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375953    2.560779   14.161851    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569009    0.384268   14.158772    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070074    2.189912   14.991541    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290656    0.018345   14.988892    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784636    1.847117   15.796931    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596713    4.017342   15.785800    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491704    1.465329   16.630730    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295588    3.670544   16.645010    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181121    1.120926   17.477629    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967810    3.287106   17.466487    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906113    0.744245   18.267478    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686638    2.918175   18.264458    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582749    0.358744   19.065723    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377121    2.574323   19.048543    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885919    4.389127   10.067689    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689102    6.572231   10.084129    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351911    6.233253   10.887840    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.047731    5.871207   11.652145    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.794612    5.497842   12.521592    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478433    5.120304   13.334721    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.152453    4.761092   14.196252    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.669388    6.609572   14.959919    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873222    4.379305   14.985850    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383223    6.221828   15.816132    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.082364    5.863304   16.664762    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.753836    5.494128   17.505386    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503800    5.130672   18.260130    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.148015    4.752518   19.018743    ( 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 03:50:48  -114.436018  -1.49
iter:   2 03:51:38  -140.801577  -1.25  -1.84
iter:   3 03:52:19  -112.285704  -1.79  -1.49
iter:   4 03:53:04  -109.648289  -2.25  -2.02
iter:   5 03:53:45  -109.153987  -2.84  -2.30
iter:   6 03:54:27  -109.196813  -3.31  -2.45
iter:   7 03:55:07  -108.937429c -3.19  -2.40
iter:   8 03:55:55  -108.916654c -4.11  -2.73
iter:   9 03:56:36  -108.906908c -3.83  -2.81
iter:  10 03:57:18  -108.897802c -4.07  -2.91
iter:  11 03:57:59  -108.896452c -4.66  -3.06
iter:  12 03:58:51  -108.905181c -4.69  -3.13
iter:  13 03:59:31  -108.894312c -4.98  -2.99
iter:  14 04:00:12  -108.892363c -4.67  -3.25
iter:  15 04:00:51  -108.892427c -5.19  -3.48
iter:  16 04:01:32  -108.892003c -5.41  -3.58
iter:  17 04:02:12  -108.892016c -5.33  -3.74
iter:  18 04:02:52  -108.892053c -5.90  -3.84
iter:  19 04:03:32  -108.891806c -6.19  -3.90
iter:  20 04:04:12  -108.892195c -6.43  -3.96
iter:  21 04:04:52  -108.891739c -6.36  -3.94
iter:  22 04:05:33  -108.891726c -6.60  -4.20c
iter:  23 04:06:12  -108.891708c -6.99  -4.33c
iter:  24 04:06:52  -108.891731c -7.12  -4.37c
iter:  25 04:07:33  -108.891742c -7.14  -4.50c
iter:  26 04:08:13  -108.891841c -7.21  -4.64c
iter:  27 04:08:52  -108.891765c -7.78c -4.70c

Converged after 27 iterations.

Dipole moment: (0.859005, 0.151311, 0.079261) |e|*Ang

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

Kinetic:       -185.433102
Potential:      +24.757403
External:        +0.000000
XC:             +55.543020
Entropy (-ST):   -2.107859
Local:           -2.705158
--------------------------
Free energy:   -109.945695
Extrapolated:  -108.891765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53586    1.40942
  0   283     -0.52616    1.36829
  0   284     -0.47717    1.14055
  0   285     -0.46221    1.06660

  1   282     -0.51219    1.30640
  1   283     -0.49523    1.22773
  1   284     -0.47631    1.13631
  1   285     -0.46933    1.10192


Fermi level: -0.44887

No gap

Forces in eV/Ang:
  0 Au    0.18795    0.09956   -0.01968
  1 Au    0.08343   -0.02273   -0.03378
  2 Pd   -0.05140    0.01170   -0.01777
  3 Pd    0.07345   -0.01535   -0.03151
  4 Pd   -0.03103   -0.02991   -0.16088
  5 Pd   -0.07267    0.05031   -0.16212
  6 Au   -0.09702    0.08034   -0.04887
  7 Pd   -0.04729    0.05702   -0.00635
  8 Pd    0.05840   -0.00606    0.03776
  9 Pd    0.04031    0.01471   -0.03472
 10 Pd    0.02260   -0.02178    0.00299
 11 Pd    0.03042   -0.03799    0.01419
 12 Pd   -0.03584    0.04649    0.04621
 13 Pd   -0.06900   -0.10867    0.02939
 14 Pd   -0.00562    0.05178    0.02864
 15 Pd   -0.01577    0.06636    0.01304
 16 Au    0.02782   -0.06817   -0.07632
 17 Pd    0.04240   -0.05682   -0.06453
 18 Pd    0.11558   -0.00936    0.25025
 19 Pd    0.05715   -0.06028    0.15527
 20 Pd   -0.00540   -0.02645   -0.00212
 21 Pd   -0.01723   -0.02697   -0.00973
 22 Pd   -0.03364    0.02029   -0.04333
 23 Pd   -0.08581    0.03966   -0.10986
 24 Pd    0.09702   -0.05808    0.02886
 25 Pd    0.04643   -0.00298    0.02864
 26 Pd   -0.11032    0.02425   -0.04489
 27 Au   -0.19995   -0.16413   -0.07045
 28 Pd   -0.08820   -0.01378   -0.01563
 29 Pd    0.06293   -0.03069    0.02183
 30 Au    0.06899    0.06164   -0.12375
 31 Au   -0.03430   -0.06300    0.20475
 32 Pd    0.00373    0.07883    0.09833
 33 Pd   -0.05801    0.02829    0.00490
 34 Pd    0.21432    0.08999    0.11870
 35 Au    0.05545    0.03749    0.24053
 36 Pd   -0.07883    0.02309   -0.03961
 37 Pd   -0.14812   -0.06279   -0.23621

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.315110    0.018283   10.062434    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.087631    2.197362   10.025971    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581222    4.044135   10.902801    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.837071    1.825359   10.890908    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.217464    3.654046   11.645420    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445861    1.498567   11.665008    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.993191    3.285346   12.526530    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155874    1.109940   12.556117    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720615    2.920765   13.358861    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921299    0.718236   13.340148    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377134    2.557204   14.161399    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.568142    0.384097   14.158914    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064649    2.193484   14.998903    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285032    0.009737   14.993566    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781996    1.857156   15.798749    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597108    4.022226   15.782980    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496772    1.457048   16.623455    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304656    3.665367   16.642690    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196104    1.125187   17.516694    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973712    3.277290   17.491309    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908170    0.743890   18.268757    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683727    2.911756   18.264070    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577531    0.359314   19.056832    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365478    2.581528   19.027359    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.901758    4.380298   10.070853    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700887    6.566333   10.091330    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.331072    6.237419   10.882312    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.016934    5.853656   11.629950    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.790836    5.496747   12.518442    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484466    5.114402   13.334595    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.154714    4.768127   14.188975    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.666536    6.605644   14.978642    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874640    4.384608   14.998111    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376451    6.223659   15.819825    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.110234    5.874536   16.689488    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.757355    5.498317   17.550136    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.498958    5.133838   18.255058    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122919    4.742384   18.974911    ( 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 04:09:53  -111.892460  -1.93
iter:   2 04:10:39  -132.886468  -1.46  -1.96
iter:   3 04:11:19  -111.310597  -2.04  -1.56
iter:   4 04:12:00  -109.264875  -2.52  -2.14
iter:   5 04:12:40  -109.029347  -3.23  -2.52
iter:   6 04:13:21  -109.085772c -3.76  -2.76
iter:   7 04:14:01  -108.983498c -4.04  -2.64
iter:   8 04:14:42  -108.976415c -4.37  -3.01
iter:   9 04:15:24  -108.973071c -4.33  -3.13
iter:  10 04:16:10  -108.972929c -4.98  -3.31
iter:  11 04:16:51  -108.972296c -5.25  -3.39
iter:  12 04:17:32  -108.971730c -4.91  -3.42
iter:  13 04:18:03  -108.971495c -5.51  -3.48
iter:  14 04:18:33  -108.970955c -5.85  -3.73
iter:  15 04:19:03  -108.970729c -5.73  -3.74
iter:  16 04:19:34  -108.970696c -5.92  -4.02c
iter:  17 04:20:17  -108.970724c -6.32  -4.19c
iter:  18 04:20:49  -108.970795c -6.67  -4.27c
iter:  19 04:21:19  -108.970730c -6.91  -4.32c
iter:  20 04:21:48  -108.970833c -7.06  -4.37c
iter:  21 04:22:18  -108.970759c -7.03  -4.47c
iter:  22 04:22:48  -108.970799c -7.49c -4.57c

Converged after 22 iterations.

Dipole moment: (1.035207, 0.085211, 0.081117) |e|*Ang

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

Kinetic:       -187.404500
Potential:      +26.323713
External:        +0.000000
XC:             +55.868757
Entropy (-ST):   -2.095174
Local:           -2.711181
--------------------------
Free energy:   -110.018386
Extrapolated:  -108.970799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53996    1.39950
  0   283     -0.53131    1.36254
  0   284     -0.48266    1.13572
  0   285     -0.46644    1.05540

  1   282     -0.51911    1.30841
  1   283     -0.49830    1.21150
  1   284     -0.48092    1.12715
  1   285     -0.47665    1.10609


Fermi level: -0.45535

No gap

Forces in eV/Ang:
  0 Au    0.12892    0.03181    0.05430
  1 Au    0.12133   -0.00027    0.02004
  2 Pd   -0.03629   -0.00670   -0.03118
  3 Pd   -0.05905    0.01756   -0.03002
  4 Pd    0.02101   -0.05081   -0.08784
  5 Pd    0.05497   -0.08004   -0.06970
  6 Au   -0.04702    0.01112    0.00131
  7 Pd   -0.04875   -0.02504   -0.03018
  8 Pd   -0.05543    0.03208    0.00948
  9 Pd   -0.07523    0.05322    0.07410
 10 Pd    0.04447    0.00483   -0.02408
 11 Pd    0.04178   -0.04329   -0.02776
 12 Pd    0.01461   -0.01226    0.03326
 13 Pd    0.01482   -0.06469    0.00077
 14 Pd   -0.01082   -0.01738    0.00971
 15 Pd   -0.01313    0.02961    0.07421
 16 Au    0.01995   -0.03187   -0.06684
 17 Pd   -0.00061   -0.03801   -0.21955
 18 Pd    0.05638   -0.02510    0.12440
 19 Pd    0.05987    0.00921    0.07094
 20 Pd   -0.00503   -0.03050    0.03774
 21 Pd    0.00672   -0.00010   -0.02410
 22 Pd   -0.01234    0.03035   -0.01883
 23 Pd   -0.09175    0.00086   -0.02330
 24 Pd    0.02952    0.00001   -0.00005
 25 Pd   -0.04798    0.06155   -0.01815
 26 Pd    0.00737   -0.00243   -0.03529
 27 Au   -0.05309   -0.00646   -0.10316
 28 Pd   -0.10051    0.03610    0.06836
 29 Pd    0.01267    0.02269    0.03176
 30 Au    0.05553    0.01682   -0.03766
 31 Au   -0.06020   -0.00616    0.07600
 32 Pd   -0.01276    0.04849    0.08845
 33 Pd    0.04629   -0.00591   -0.03708
 34 Pd    0.11540    0.04644   -0.02377
 35 Au    0.05067   -0.00404    0.14835
 36 Pd   -0.11362    0.01074   -0.03548
 37 Pd   -0.05671   -0.01566   -0.00777

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.345510    0.028922   10.068676    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.110059    2.196604   10.019788    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573435    4.046151   10.900590    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.838762    1.826317   10.886237    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.207794    3.643978   11.616594    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444659    1.494402   11.642603    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.988017    3.286629   12.525500    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143456    1.109737   12.557202    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719794    2.923372   13.363675    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916257    0.723627   13.349094    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383246    2.555961   14.157206    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571313    0.380223   14.153974    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064028    2.191899   15.007730    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286570   -0.000552   14.996171    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778225    1.860746   15.799942    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596665    4.026690   15.790240    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.502693    1.449070   16.611881    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310427    3.658713   16.612644    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210894    1.126300   17.555513    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984267    3.273310   17.515044    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909811    0.740909   18.275705    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683088    2.907378   18.260828    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572991    0.362913   19.048437    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346649    2.585893   19.010995    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.914730    4.375771   10.071904    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702050    6.569855   10.093664    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.319592    6.239418   10.874881    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.993139    5.847113   11.598087    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.778547    5.501958   12.526529    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487796    5.114145   13.337616    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.160252    4.773133   14.185018    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657301    6.605327   14.993712    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873881    4.391384   15.016178    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380734    6.222589   15.817622    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.139342    5.886002   16.701754    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.764354    5.499175   17.598699    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483046    5.136884   18.247673    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.100511    4.734610   18.947628    ( 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 04:23:34  -110.113993  -2.07
iter:   2 04:24:04  -116.660141  -2.00  -2.18
iter:   3 04:24:34  -109.534634  -2.39  -1.83
iter:   4 04:25:04  -109.061087  -3.11  -2.39
iter:   5 04:25:34  -109.058964  -3.65  -2.84
iter:   6 04:26:03  -109.049456c -4.07  -2.83
iter:   7 04:26:33  -109.025113c -4.48  -2.91
iter:   8 04:27:03  -109.021135c -4.37  -3.13
iter:   9 04:27:33  -109.019738c -4.96  -3.30
iter:  10 04:28:03  -109.018776c -5.04  -3.45
iter:  11 04:28:33  -109.018614c -5.39  -3.61
iter:  12 04:29:15  -109.018632c -5.74  -3.76
iter:  13 04:29:59  -109.018230c -5.89  -3.64
iter:  14 04:30:41  -109.018256c -5.91  -3.93
iter:  15 04:31:25  -109.018037c -6.36  -4.14c
iter:  16 04:32:08  -109.018258c -6.51  -4.14c
iter:  17 04:32:51  -109.018231c -6.75  -4.24c
iter:  18 04:33:34  -109.018310c -6.88  -4.32c
iter:  19 04:34:16  -109.018249c -7.14  -4.35c
iter:  20 04:34:59  -109.018306c -7.32  -4.37c
iter:  21 04:35:43  -109.018306c -7.30  -4.52c
iter:  22 04:36:26  -109.018313c -7.47c -4.66c

Converged after 22 iterations.

Dipole moment: (1.692958, 0.146567, 0.068157) |e|*Ang

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

Kinetic:       -189.500116
Potential:      +28.027911
External:        +0.000000
XC:             +56.188664
Entropy (-ST):   -2.080228
Local:           -2.694659
--------------------------
Free energy:   -110.058427
Extrapolated:  -109.018313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54893    1.40203
  0   283     -0.53850    1.35743
  0   284     -0.48907    1.12608
  0   285     -0.47514    1.05707

  1   282     -0.52538    1.29893
  1   283     -0.50392    1.19836
  1   284     -0.48946    1.12802
  1   285     -0.48387    1.10046


Fermi level: -0.46371

No gap

Forces in eV/Ang:
  0 Au    0.05078   -0.00478   -0.01440
  1 Au    0.09060    0.03273    0.01734
  2 Pd   -0.01115   -0.00438    0.01126
  3 Pd   -0.05289    0.00690    0.01631
  4 Pd    0.03998   -0.02590   -0.00716
  5 Pd    0.02359   -0.05082    0.00825
  6 Au   -0.04527    0.02792    0.04320
  7 Pd    0.00028   -0.01787    0.00245
  8 Pd   -0.04187    0.02379   -0.01196
  9 Pd   -0.06369    0.01476    0.05197
 10 Pd   -0.00731    0.01421   -0.07586
 11 Pd    0.02177   -0.00513   -0.06154
 12 Pd    0.03000   -0.01841    0.00006
 13 Pd    0.01611    0.00453   -0.03205
 14 Pd    0.02100   -0.05905    0.00607
 15 Pd   -0.02130   -0.00407    0.02567
 16 Au    0.01842    0.00089   -0.04855
 17 Pd   -0.00789   -0.01585   -0.06760
 18 Pd   -0.01282    0.01194    0.02941
 19 Pd   -0.00495    0.05223    0.00374
 20 Pd    0.00722   -0.01835    0.04079
 21 Pd    0.00822   -0.01002   -0.01370
 22 Pd    0.01359   -0.00658   -0.00669
 23 Pd   -0.03875    0.00261   -0.00905
 24 Pd   -0.01191    0.04126   -0.00254
 25 Pd   -0.02900    0.04558    0.01552
 26 Pd    0.00216   -0.00147   -0.00054
 27 Au    0.03606   -0.03142   -0.01574
 28 Pd   -0.05283    0.01491    0.04892
 29 Pd   -0.02770    0.02847    0.00320
 30 Au    0.06552   -0.00832   -0.09413
 31 Au   -0.00433   -0.01807    0.05964
 32 Pd   -0.00724   -0.01297    0.05919
 33 Pd    0.04690    0.00018   -0.03953
 34 Pd    0.00789   -0.00770   -0.03975
 35 Au   -0.02308    0.00608    0.05490
 36 Pd   -0.00041   -0.01179   -0.01092
 37 Pd   -0.02868    0.00390    0.03562

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.361763    0.032174   10.067628    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.128017    2.200546   10.018469    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569630    4.046757   10.902162    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.834820    1.827004   10.887286    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.207841    3.637747   11.605379    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445109    1.488776   11.635696    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.981210    3.290639   12.530597    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139501    1.108291   12.559101    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716001    2.926531   13.364019    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908341    0.726138   13.357297    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383504    2.557054   14.146156    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574178    0.379275   14.144625    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067113    2.189272   15.010648    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288740   -0.002506   14.993155    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779656    1.855313   15.800987    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594100    4.027238   15.794284    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507155    1.446577   16.602471    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312117    3.654856   16.597826    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214121    1.129275   17.573064    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986369    3.277946   17.524086    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911685    0.738183   18.282892    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683607    2.904013   18.258394    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573097    0.362627   19.044325    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336105    2.588270   19.002978    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.918185    4.379047   10.072102    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700572    6.575248   10.097485    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.314174    6.240268   10.872613    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.988598    5.839922   11.585065    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769442    5.504976   12.534179    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485314    5.116909   13.338307    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.169542    4.773822   14.171933    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.654629    6.602909   15.006078    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873046    4.391154   15.029214    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387102    6.222388   15.812748    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.149881    5.888703   16.703178    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.762770    5.500581   17.623178    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479695    5.136371   18.244072    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.088283    4.732030   18.939735    ( 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 04:37:43  -109.121577  -2.69
iter:   2 04:38:26  -109.073412  -3.30  -2.73
iter:   3 04:39:10  -109.043967c -3.96  -2.90
iter:   4 04:39:53  -109.060337c -4.34  -3.19
iter:   5 04:40:36  -109.038400c -4.65  -2.93
iter:   6 04:41:20  -109.036047c -4.84  -3.34
iter:   7 04:42:03  -109.035375c -5.00  -3.50
iter:   8 04:42:47  -109.035033c -5.45  -3.64
iter:   9 04:43:31  -109.035409c -5.56  -3.77
iter:  10 04:44:14  -109.034791c -5.86  -3.90
iter:  11 04:44:58  -109.035729c -5.95  -3.82
iter:  12 04:45:43  -109.035057c -6.39  -3.84
iter:  13 04:46:27  -109.034972c -6.52  -4.12c
iter:  14 04:47:13  -109.034887c -6.56  -4.28c
iter:  15 04:47:57  -109.034850c -6.85  -4.45c
iter:  16 04:48:34  -109.034773c -7.12  -4.57c
iter:  17 04:49:08  -109.034949c -7.40c -4.60c

Converged after 17 iterations.

Dipole moment: (1.923446, 0.089142, 0.070232) |e|*Ang

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

Kinetic:       -189.752917
Potential:      +28.185366
External:        +0.000000
XC:             +56.254198
Entropy (-ST):   -2.073665
Local:           -2.684765
--------------------------
Free energy:   -110.071781
Extrapolated:  -109.034949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55374    1.40729
  0   283     -0.54220    1.35804
  0   284     -0.49076    1.11691
  0   285     -0.48020    1.06454

  1   282     -0.52711    1.29060
  1   283     -0.50549    1.18882
  1   284     -0.49351    1.13046
  1   285     -0.48752    1.10089


Fermi level: -0.46727

No gap

Forces in eV/Ang:
  0 Au    0.01635    0.00613   -0.02325
  1 Au    0.03888    0.02509    0.01333
  2 Pd   -0.00471    0.00147    0.02674
  3 Pd   -0.01783    0.01296    0.04498
  4 Pd    0.01523   -0.01134   -0.00418
  5 Pd    0.00241   -0.03101    0.00787
  6 Au    0.00947   -0.01125    0.01245
  7 Pd    0.01450   -0.00921   -0.02001
  8 Pd   -0.03671    0.00605   -0.00835
  9 Pd   -0.02931   -0.00004    0.02516
 10 Pd   -0.01245    0.03106   -0.04203
 11 Pd    0.00956    0.00002   -0.04901
 12 Pd    0.00689   -0.01636    0.02493
 13 Pd    0.01306    0.02576   -0.00606
 14 Pd    0.01764   -0.04429    0.02259
 15 Pd   -0.00927   -0.01164    0.01541
 16 Au    0.01486    0.00666   -0.02964
 17 Pd   -0.00063    0.00772   -0.03393
 18 Pd   -0.01385    0.01892   -0.00361
 19 Pd   -0.01599    0.00984   -0.00049
 20 Pd    0.00197   -0.00079    0.02705
 21 Pd   -0.00655   -0.01166   -0.01390
 22 Pd    0.01687   -0.00833   -0.01726
 23 Pd   -0.01370   -0.00266    0.00010
 24 Pd   -0.00185    0.03613    0.00584
 25 Pd   -0.00166    0.02023    0.03518
 26 Pd    0.00170   -0.00665    0.01569
 27 Au    0.04097    0.00154   -0.02607
 28 Pd   -0.01277   -0.00524    0.02817
 29 Pd   -0.01015    0.01693    0.00051
 30 Au   -0.00944    0.00046   -0.02736
 31 Au   -0.00342   -0.01106    0.06552
 32 Pd    0.00743   -0.02316    0.04702
 33 Pd    0.04251   -0.01526   -0.03027
 34 Pd   -0.04220   -0.01033   -0.03901
 35 Au   -0.01710    0.01394    0.02523
 36 Pd    0.00576   -0.00477   -0.01449
 37 Pd   -0.00074    0.00283    0.03494

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.376843    0.036731   10.063447    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.145967    2.206464   10.018839    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565849    4.047733   10.907349    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.831153    1.829461   10.894923    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.208659    3.631616   11.594807    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444593    1.481190   11.630014    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.978681    3.291177   12.534632    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138422    1.106588   12.556895    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708619    2.929121   13.363625    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899747    0.727744   13.365940    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382148    2.562576   14.133337    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577482    0.378380   14.131379    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069281    2.185390   15.017673    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291659   -0.000650   14.991286    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782868    1.846144   15.805676    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591245    4.026328   15.799366    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.512705    1.445198   16.591297    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313947    3.653359   16.582024    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215718    1.134261   17.587004    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986018    3.280725   17.532182    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913151    0.736422   18.291623    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682443    2.899592   18.254511    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575274    0.361462   19.038036    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326230    2.589825   18.996285    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.921808    4.385766   10.073556    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700499    6.581233   10.106059    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.309431    6.239992   10.873173    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.989150    5.834837   11.570133    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761441    5.505847   12.543134    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483211    5.120688   13.339040    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.173023    4.775238   14.160027    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651702    6.599456   15.026146    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873970    4.388150   15.046023    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397289    6.219726   15.805260    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.152252    5.890084   16.699913    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.760049    5.504065   17.646530    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477209    5.135824   18.238823    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.078618    4.729873   18.936526    ( 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 04:50:17  -109.511476  -2.62
iter:   2 04:50:52  -116.948939  -2.16  -2.35
iter:   3 04:51:27  -109.423987  -2.63  -1.79
iter:   4 04:52:05  -109.069860  -3.35  -2.48
iter:   5 04:52:40  -109.050223  -4.07  -3.06
iter:   6 04:53:16  -109.047594c -4.70  -3.29
iter:   7 04:53:51  -109.046397c -4.87  -3.39
iter:   8 04:54:27  -109.045831c -5.17  -3.55
iter:   9 04:55:04  -109.046099c -5.55  -3.54
iter:  10 04:56:06  -109.045320c -5.62  -3.72
iter:  11 04:57:01  -109.045339c -5.89  -3.93
iter:  12 04:57:53  -109.045367c -6.21  -4.03c
iter:  13 04:58:45  -109.045214c -6.44  -4.07c
iter:  14 04:59:36  -109.045300c -6.64  -4.25c
iter:  15 05:00:27  -109.045036c -6.84  -4.28c
iter:  16 05:01:18  -109.045159c -7.10  -4.39c
iter:  17 05:02:09  -109.045126c -7.41c -4.50c

Converged after 17 iterations.

Dipole moment: (2.069257, -0.198105, 0.101945) |e|*Ang

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

Kinetic:       -189.767016
Potential:      +28.162104
External:        +0.000000
XC:             +56.275023
Entropy (-ST):   -2.068038
Local:           -2.681219
--------------------------
Free energy:   -110.079145
Extrapolated:  -109.045126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55816    1.41490
  0   283     -0.54497    1.35886
  0   284     -0.49082    1.10440
  0   285     -0.48447    1.07294

  1   282     -0.52834    1.28434
  1   283     -0.50590    1.17826
  1   284     -0.49661    1.13298
  1   285     -0.48927    1.09674


Fermi level: -0.46986

No gap

Forces in eV/Ang:
  0 Au   -0.01204    0.02207   -0.03926
  1 Au   -0.01777    0.00995   -0.00756
  2 Pd    0.01039   -0.00094    0.02798
  3 Pd    0.02449    0.00455    0.03456
  4 Pd   -0.00573    0.00863    0.00223
  5 Pd   -0.00495    0.00919    0.00304
  6 Au    0.01414   -0.00890    0.02269
  7 Pd    0.01059    0.00663   -0.00737
  8 Pd    0.00298   -0.01098    0.02302
  9 Pd    0.00509   -0.02839    0.03044
 10 Pd   -0.01438    0.01092   -0.02040
 11 Pd   -0.00071    0.01694   -0.01803
 12 Pd   -0.00357   -0.00248   -0.00507
 13 Pd    0.00811    0.01478   -0.00856
 14 Pd    0.00550   -0.02672   -0.00266
 15 Pd    0.00634   -0.01420   -0.02097
 16 Au    0.00637    0.01905   -0.01280
 17 Pd   -0.00252    0.02082    0.04135
 18 Pd   -0.02618    0.00574   -0.02345
 19 Pd   -0.01676   -0.00489   -0.00671
 20 Pd    0.00150    0.00580    0.01430
 21 Pd   -0.01223    0.00130   -0.00680
 22 Pd    0.01529   -0.01080   -0.02146
 23 Pd    0.01476   -0.00137   -0.00551
 24 Pd    0.01249    0.01760   -0.00041
 25 Pd    0.01449   -0.00670    0.02916
 26 Pd    0.01082   -0.01148    0.01657
 27 Au    0.02120    0.01217   -0.00901
 28 Pd    0.02810   -0.00586    0.02833
 29 Pd   -0.02273    0.00658    0.00329
 30 Au   -0.00128   -0.00421   -0.01157
 31 Au    0.00468   -0.01222    0.00987
 32 Pd   -0.00852   -0.02474   -0.00710
 33 Pd   -0.00637   -0.00291   -0.01045
 34 Pd   -0.03775   -0.02039   -0.01908
 35 Au   -0.03677    0.01111   -0.00007
 36 Pd    0.02093   -0.00309   -0.01637
 37 Pd    0.01640    0.00031    0.00455

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.598    22.597   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     98.251    98.251   1.7% ||
Hamiltonian:                                13.378     0.095   0.0% |
 Atomic:                                     2.318     1.150   0.0% |
  XC Correction:                             1.168     1.168   0.0% |
 Calculate atomic Hamiltonians:              6.837     6.837   0.1% |
 Communicate:                                0.021     0.021   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 4.059     4.059   0.1% |
LCAO initialization:                        60.688     0.397   0.0% |
 LCAO eigensolver:                           4.480     0.002   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.027     0.027   0.0% |
  Distribute overlap matrix:                 0.200     0.200   0.0% |
  Orbital Layouts:                           0.416     0.416   0.0% |
  Potential matrix:                          3.762     3.762   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              54.674    54.674   1.0% |
 Set positions (LCAO WFS):                   1.138     0.231   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.625     0.625   0.0% |
  ST tci:                                    0.216     0.216   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.676     0.676   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                5487.538   321.308   5.6% |-|
 Davidson:                                4428.028   887.209  15.5% |-----|
  Apply H:                                 460.013   449.232   7.9% |--|
   HMM T:                                   10.782    10.782   0.2% |
  Subspace diag:                           748.981     0.043   0.0% |
   calc_h_matrix:                          545.856   110.767   1.9% ||
    Apply H:                               435.088   424.172   7.4% |--|
     HMM T:                                 10.917    10.917   0.2% |
   diagonalize:                             18.490    18.490   0.3% |
   rotate_psi:                             184.593   184.593   3.2% ||
  calc. matrices:                         1595.985   697.352  12.2% |----|
   Apply H:                                898.633   877.011  15.3% |-----|
    HMM T:                                  21.622    21.622   0.4% |
  diagonalize:                             397.575   397.575   7.0% |--|
  rotate_psi:                              338.265   338.265   5.9% |-|
 Density:                                  440.824     0.008   0.0% |
  Atomic density matrices:                   1.913     1.913   0.0% |
  Mix:                                     187.547   187.547   3.3% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          251.246   251.237   4.4% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              280.901     1.739   0.0% |
  Atomic:                                   49.331    23.152   0.4% |
   XC Correction:                           26.179    26.179   0.5% |
  Calculate atomic Hamiltonians:           143.760   143.760   2.5% ||
  Communicate:                               1.525     1.525   0.0% |
  Poisson:                                   1.024     1.024   0.0% |
  XC 3D grid:                               83.522    83.522   1.5% ||
 Orthonormalize:                            16.476     0.004   0.0% |
  calc_s_matrix:                             2.480     2.480   0.0% |
  inverse-cholesky:                          0.381     0.381   0.0% |
  projections:                               9.431     9.431   0.2% |
  rotate_psi_s:                              4.180     4.180   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      33.184    33.184   0.6% |
-------------------------------------------------------------------
Total:                                              5716.347 100.0%

Memory usage: 889.81 MiB
Date: Sat Mar 25 05:02:29 2023
