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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 03:25:12 2023
Arch:   x86_64
Pid:    4952
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: -8766591.846592

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: 174.27 MiB
  Calculator: 464.56 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: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Au             Pd             Au       
                AAu    Pd       Pd             
           Au                                  
                          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 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Au     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 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 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 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 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)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:26:42  -145.655119
iter:   2 03:27:15  -137.051139  -1.25  -1.20
iter:   3 03:27:47  -137.176349  -1.60  -1.26
iter:   4 03:28:20  -145.395378  -1.17  -1.27
iter:   5 03:29:06  -126.527250  -0.81  -1.26
iter:   6 03:29:52  -121.546425  -1.30  -1.57
iter:   7 03:30:37  -115.422320  -1.83  -1.76
iter:   8 03:31:23  -113.467085  -2.09  -1.81
iter:   9 03:32:10  -113.052680  -2.18  -1.90
iter:  10 03:32:57  -113.230128  -2.53  -2.00
iter:  11 03:33:43  -112.475114  -2.88  -2.02
iter:  12 03:34:29  -112.391900  -3.23  -2.14
iter:  13 03:35:15  -112.336276c -2.88  -2.18
iter:  14 03:36:00  -112.175271c -3.08  -2.33
iter:  15 03:36:45  -112.147172c -3.44  -2.41
iter:  16 03:37:30  -112.114174c -3.53  -2.60
iter:  17 03:38:15  -112.125656c -3.93  -2.70
iter:  18 03:38:56  -112.068019c -3.72  -2.72
iter:  19 03:39:40  -112.067397c -4.43  -3.11
iter:  20 03:40:24  -112.066309c -4.63  -3.18
iter:  21 03:41:10  -112.066359c -5.18  -3.30
iter:  22 03:41:54  -112.065754c -5.53  -3.33
iter:  23 03:42:39  -112.066498c -5.31  -3.40
iter:  24 03:43:23  -112.065343c -5.33  -3.36
iter:  25 03:44:07  -112.064720c -5.76  -3.50
iter:  26 03:44:52  -112.064629c -6.11  -3.59
iter:  27 03:45:37  -112.064350c -5.87  -3.67
iter:  28 03:46:23  -112.063998c -6.06  -3.85
iter:  29 03:47:08  -112.064111c -6.59  -4.00
iter:  30 03:47:53  -112.064067c -6.81  -4.15c
iter:  31 03:48:39  -112.064265c -6.65  -4.22c
iter:  32 03:49:25  -112.064169c -7.11  -4.30c
iter:  33 03:50:11  -112.064202c -7.19  -4.39c
iter:  34 03:50:56  -112.064169c -7.45c -4.50c

Converged after 34 iterations.

Dipole moment: (-2.661352, -1.053167, 0.052126) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -190.967554
Potential:      +28.470294
External:        +0.000000
XC:             +54.029514
Entropy (-ST):   -2.098211
Local:           -2.547317
--------------------------
Free energy:   -113.113274
Extrapolated:  -112.064169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39678    1.48145
  0   288     -0.38312    1.42729
  0   289     -0.34818    1.27465
  0   290     -0.33818    1.22783

  1   287     -0.36521    1.35139
  1   288     -0.34612    1.26509
  1   289     -0.30579    1.06985
  1   290     -0.28890    0.98549


Fermi level: -0.29180

No gap

Forces in eV/Ang:
  0 Pd    0.21057    0.00718    0.45806
  1 Pd    0.02058    0.08095    0.36911
  2 Au    0.21675    0.07768   -0.42287
  3 Au   -0.01859    0.08683   -0.68475
  4 Pd    0.21100    0.10564   -0.12759
  5 Au    0.23871   -0.21729   -0.52842
  6 Pd   -0.28634    0.33399    0.01709
  7 Pd   -0.27197    0.12236    0.03871
  8 Pd    0.10387    0.27289    0.31883
  9 Au   -0.07288   -0.09030    0.29654
 10 Pd    0.12927    0.06629    0.24282
 11 Pd    0.25839   -0.22043    0.20946
 12 Pd   -0.33192    0.08467    0.03879
 13 Pd   -0.05117    0.01079    0.00533
 14 Au    0.02315    0.09923    0.19844
 15 Pd    0.18797    0.08188   -0.11497
 16 Pd    0.25564    0.10247   -0.19859
 17 Pd    0.06630   -0.08048    0.04125
 18 Pd    0.12599    0.31328    0.03442
 19 Pd   -0.16420   -0.09266    0.26695
 20 Pd   -0.00562    0.05370    0.05719
 21 Pd    0.04583   -0.01057    0.02246
 22 Au   -0.32680    0.13881    0.36598
 23 Pd    0.10482    0.23617   -0.28319
 24 Pd   -0.26648    0.05891    0.15899
 25 Au   -0.18093   -0.16268   -0.66551
 26 Pd    0.22758   -0.22705   -0.02750
 27 Pd   -0.10208   -0.22027   -0.12675
 28 Pd   -0.36122   -0.10914    0.35669
 29 Pd    0.19587   -0.09284    0.25879
 30 Pd    0.02120    0.04962    0.02987
 31 Pd   -0.12618   -0.11526   -0.04478
 32 Pd   -0.13651    0.09086   -0.28472
 33 Pd    0.00612   -0.23479   -0.12793
 34 Pd   -0.01290   -0.22617   -0.25520
 35 Au    0.18159   -0.03820    0.54578
 36 Pd    0.08242   -0.19637   -0.05593
 37 Pd   -0.16664   -0.19074   -0.36915
 38 Au   -0.02122    0.05154    0.00385

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300705    0.000718   10.114820    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076539    2.206307   10.105925    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.609075    4.037823   10.845952    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.790708    1.840527   10.819765    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.300749    3.674250   11.694705    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.508687    1.443746   11.654622    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943264    3.330717   12.528398    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149868    1.111342   12.530561    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700371    2.958238   13.377798    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887863    0.723707   13.375569    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395160    2.571210   14.189422    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613238    0.344326   14.186086    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041289    2.206679   14.988244    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274532    0.001079   14.984898    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.794883    1.841767   15.823435    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606197    4.038243   15.792093    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510381    1.475721   16.602957    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286279    3.655638   16.626941    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189664    1.130434   17.445484    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.955477    3.288052   17.468736    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894590    0.738108   18.266986    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694567    2.929892   18.263513    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.554720    0.380250   19.117089    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392715    2.588197   19.052173    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.842666    4.402315   10.084913    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.646054    6.578368   10.002463    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.404991    6.205563   10.885489    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.064274    5.839871   11.694789    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.730609    5.484616   12.562359    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.504404    5.119877   13.371794    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179185    4.767754   14.168128    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651529    6.583110   14.979887    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855663    4.405510   14.955894    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382845    6.204788   15.790798    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.073191    5.839281   16.597296    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.784889    5.491710   17.496619    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493059    5.109525   18.255673    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160401    4.743718   19.043577    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.969776    6.966159   19.080877    ( 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 03:51:59  -116.902009  -1.37
iter:   2 03:52:32  -126.501313  -1.61  -1.91
iter:   3 03:53:04  -113.416342  -2.06  -1.65
iter:   4 03:53:37  -112.637537  -2.67  -2.21
iter:   5 03:54:10  -112.581487  -3.09  -2.43
iter:   6 03:54:43  -112.551914c -3.16  -2.44
iter:   7 03:55:16  -112.399465c -3.59  -2.48
iter:   8 03:55:50  -112.385101c -3.59  -2.71
iter:   9 03:56:23  -112.367895c -3.93  -2.82
iter:  10 03:56:56  -112.364916c -4.46  -2.97
iter:  11 03:57:29  -112.360821c -4.77  -3.05
iter:  12 03:58:03  -112.360858c -4.51  -3.14
iter:  13 03:58:36  -112.360270c -5.06  -3.31
iter:  14 03:59:10  -112.361366c -5.12  -3.47
iter:  15 03:59:43  -112.361104c -5.34  -3.49
iter:  16 04:00:16  -112.360163c -5.61  -3.61
iter:  17 04:00:49  -112.360230c -5.78  -3.83
iter:  18 04:01:23  -112.359910c -6.23  -3.89
iter:  19 04:01:56  -112.359916c -6.34  -3.95
iter:  20 04:02:29  -112.359779c -6.53  -4.00c
iter:  21 04:03:03  -112.359670c -6.81  -4.04c
iter:  22 04:03:36  -112.359707c -7.02  -4.08c
iter:  23 04:04:10  -112.359685c -6.61  -4.13c
iter:  24 04:04:43  -112.359739c -7.14  -4.28c
iter:  25 04:05:17  -112.359711c -7.11  -4.32c
iter:  26 04:05:50  -112.359756c -6.94  -4.38c
iter:  27 04:06:24  -112.359770c -7.39  -4.48c
iter:  28 04:06:57  -112.359706c -7.52c -4.45c

Converged after 28 iterations.

Dipole moment: (-3.379322, -1.942680, 0.171056) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -199.750039
Potential:      +35.768355
External:        +0.000000
XC:             +55.263454
Entropy (-ST):   -2.096140
Local:           -2.593406
--------------------------
Free energy:   -113.407776
Extrapolated:  -112.359706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41191    1.47797
  0   288     -0.39570    1.41309
  0   289     -0.36490    1.27782
  0   290     -0.35383    1.22600

  1   287     -0.38042    1.34777
  1   288     -0.36028    1.25638
  1   289     -0.32181    1.06975
  1   290     -0.29992    0.96043


Fermi level: -0.30784

No gap

Forces in eV/Ang:
  0 Pd    0.12105   -0.04379    0.13768
  1 Pd   -0.00908    0.05917    0.20040
  2 Au    0.04398    0.02216   -0.10642
  3 Au    0.06780   -0.05133   -0.09515
  4 Pd   -0.04696    0.02094   -0.07003
  5 Au   -0.18763    0.09472   -0.18363
  6 Pd    0.00859   -0.11906    0.07127
  7 Pd    0.03216   -0.01253    0.12703
  8 Pd    0.07848   -0.09554   -0.14735
  9 Au    0.01473    0.02190   -0.23335
 10 Pd   -0.01677   -0.00297   -0.10376
 11 Pd    0.06466    0.04530   -0.06237
 12 Pd   -0.01669    0.01787    0.01297
 13 Pd   -0.00211    0.03155    0.01634
 14 Au   -0.03450    0.04732    0.09648
 15 Pd   -0.03212    0.04897    0.07297
 16 Pd    0.04190   -0.06188    0.06217
 17 Pd    0.04742    0.01957   -0.06651
 18 Pd    0.09387   -0.03529    0.09834
 19 Pd    0.04329    0.00958    0.13393
 20 Pd   -0.00541   -0.02669    0.01929
 21 Pd    0.04458   -0.02795    0.01052
 22 Au   -0.05923    0.07547    0.10609
 23 Pd    0.00921    0.01127   -0.11999
 24 Pd   -0.11753    0.02378    0.09590
 25 Au    0.11878   -0.06018   -0.13217
 26 Pd   -0.04116    0.06109   -0.00200
 27 Pd   -0.11150   -0.02982   -0.06514
 28 Pd    0.01406    0.04531   -0.09658
 29 Pd    0.05252   -0.04510   -0.09795
 30 Pd   -0.00630   -0.00786    0.00218
 31 Pd   -0.09538   -0.02851    0.15672
 32 Pd   -0.05055   -0.03478    0.15911
 33 Pd    0.03881    0.03675    0.09223
 34 Pd    0.06518    0.02427   -0.00122
 35 Au    0.01133   -0.01880    0.22129
 36 Pd    0.04209   -0.05242   -0.04821
 37 Pd   -0.06292   -0.01999   -0.21576
 38 Au   -0.15630    0.04637   -0.13510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317587   -0.003983   10.137708    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075886    2.214189   10.134219    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617573    4.041573   10.827102    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.797862    1.836337   10.797739    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.299135    3.678337   11.684842    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492047    1.450514   11.625488    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939382    3.323236   12.536536    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148824    1.112025   12.545204    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710766    2.952317   13.366945    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888257    0.724596   13.354869    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395492    2.572001   14.182089    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.624716    0.345598   14.182749    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.033854    2.210075   14.990326    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273437    0.004736   14.986787    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791473    1.848651   15.837407    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605828    4.045017   15.798191    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519306    1.470634   16.606456    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292620    3.656437   16.620312    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202127    1.131829   17.456894    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.957476    3.287545   17.487988    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893899    0.736074   18.270074    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700249    2.926636   18.265050    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542687    0.390902   19.134944    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395497    2.593420   19.034183    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.825228    4.405927   10.098155    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656085    6.568997    9.976685    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.404295    6.208462   10.884805    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.050273    5.832873   11.685478    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.726067    5.487766   12.557736    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513491    5.113345   13.365370    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178849    4.767725   14.168872    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.638896    6.578027   14.996392    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847794    4.403211   14.968617    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387222    6.204877   15.798798    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080153    5.838141   16.592858    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.789198    5.488995   17.530193    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.499084    5.100440   18.249421    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150661    4.738300   19.013590    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.952204    6.972135   19.066062    ( 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 04:07:47  -114.195247  -2.12
iter:   2 04:08:21  -126.635694  -1.68  -2.07
iter:   3 04:08:54  -113.802857  -2.21  -1.68
iter:   4 04:09:28  -112.568309  -2.79  -2.23
iter:   5 04:10:01  -112.462329  -3.41  -2.72
iter:   6 04:10:34  -112.461352c -3.76  -2.89
iter:   7 04:11:08  -112.439905c -4.48  -2.96
iter:   8 04:11:41  -112.434249c -4.40  -3.11
iter:   9 04:12:14  -112.433544c -4.80  -3.30
iter:  10 04:12:48  -112.432436c -5.22  -3.39
iter:  11 04:13:21  -112.433295c -5.42  -3.51
iter:  12 04:13:54  -112.433727c -5.44  -3.55
iter:  13 04:14:28  -112.432901c -5.55  -3.56
iter:  14 04:15:05  -112.432563c -5.90  -3.61
iter:  15 04:15:51  -112.432421c -5.91  -3.84
iter:  16 04:16:38  -112.432332c -6.18  -4.05c
iter:  17 04:17:25  -112.432119c -6.34  -4.16c
iter:  18 04:18:12  -112.432127c -6.62  -4.26c
iter:  19 04:18:59  -112.432106c -6.99  -4.35c
iter:  20 04:19:46  -112.432018c -7.19  -4.37c
iter:  21 04:20:34  -112.432061c -7.47c -4.45c

Converged after 21 iterations.

Dipole moment: (-3.943160, -2.152280, 0.198469) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -200.813842
Potential:      +36.531857
External:        +0.000000
XC:             +55.449015
Entropy (-ST):   -2.087754
Local:           -2.555213
--------------------------
Free energy:   -113.475938
Extrapolated:  -112.432061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41910    1.48240
  0   288     -0.40130    1.41125
  0   289     -0.36848    1.26644
  0   290     -0.35907    1.22217

  1   287     -0.38324    1.33353
  1   288     -0.36438    1.24729
  1   289     -0.32791    1.07006
  1   290     -0.30278    0.94457


Fermi level: -0.31388

No gap

Forces in eV/Ang:
  0 Pd    0.05970    0.00046    0.08709
  1 Pd   -0.00852    0.00267    0.12190
  2 Au   -0.03706    0.02685   -0.07365
  3 Au    0.00359    0.00423   -0.07473
  4 Pd   -0.06236   -0.02314   -0.02673
  5 Au   -0.01562    0.03351   -0.08933
  6 Pd    0.06939   -0.04827    0.09907
  7 Pd   -0.03925   -0.04640    0.05341
  8 Pd   -0.00595   -0.03232   -0.05770
  9 Au    0.03101   -0.00901   -0.00816
 10 Pd   -0.04738   -0.00195   -0.07678
 11 Pd   -0.03255    0.06301   -0.02967
 12 Pd    0.07335   -0.04083    0.04205
 13 Pd    0.01641   -0.01257    0.00864
 14 Au   -0.02286   -0.04625   -0.08533
 15 Pd   -0.03970   -0.01017   -0.00591
 16 Pd   -0.00450   -0.03153    0.02780
 17 Pd    0.01800   -0.02261   -0.12906
 18 Pd    0.05500   -0.03071    0.04801
 19 Pd    0.05500    0.00707    0.08805
 20 Pd    0.00686   -0.03524    0.04619
 21 Pd    0.02697   -0.01770    0.03239
 22 Au   -0.03410    0.03286    0.05270
 23 Pd   -0.00439   -0.02663   -0.05164
 24 Pd   -0.02468   -0.01437    0.08058
 25 Au    0.11137   -0.02754   -0.05765
 26 Pd   -0.03990    0.05557   -0.02559
 27 Pd   -0.06731    0.03622    0.01292
 28 Pd    0.04379    0.00556   -0.03248
 29 Pd   -0.03206    0.05031   -0.03936
 30 Pd   -0.00291    0.01129   -0.01905
 31 Pd    0.00846    0.00466    0.00450
 32 Pd    0.03349   -0.04053    0.07942
 33 Pd    0.02142    0.07223    0.02162
 34 Pd    0.04536    0.05122    0.01024
 35 Au   -0.01141   -0.01828    0.15021
 36 Pd    0.01353    0.01425   -0.02205
 37 Pd   -0.01783    0.03103   -0.09175
 38 Au   -0.14363    0.03762   -0.07414

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337563   -0.006008   10.167679    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074399    2.219163   10.171483    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617741    4.048591   10.801605    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801570    1.836035   10.767750    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290373    3.677554   11.674468    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484341    1.456832   11.591487    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945941    3.315416   12.556863    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138905    1.106003   12.561238    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715729    2.947193   13.355839    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.892772    0.722540   13.347141    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389221    2.572765   14.168637    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.627464    0.354208   14.178572    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.038926    2.205822   14.998660    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275085    0.004472   14.989149    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786367    1.845278   15.831940    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601138    4.047365   15.798795    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525473    1.464177   16.610518    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299252    3.652198   16.596361    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218359    1.130800   17.470490    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965708    3.287473   17.514357    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894650    0.729892   18.279759    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707837    2.922087   18.271358    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.527928    0.402776   19.155900    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397198    2.594005   19.014237    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.810175    4.405866   10.119335    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.677174    6.558338    9.947987    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.399849    6.216525   10.879962    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031552    5.833224   11.681920    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.727277    5.488962   12.554096    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514533    5.117621   13.358697    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178442    4.770115   14.166393    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.633068    6.575189   15.004303    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848198    4.396434   14.984550    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392857    6.214304   15.804693    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090735    5.843622   16.589725    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.791281    5.484302   17.576498    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.505008    5.096451   18.242272    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141392    4.738845   18.980522    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.920097    6.981679   19.046986    ( 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 04:21:44  -113.119748  -2.11
iter:   2 04:22:31  -116.685713  -2.18  -2.28
iter:   3 04:23:17  -112.939132  -2.57  -1.95
iter:   4 04:24:05  -112.516004  -3.31  -2.44
iter:   5 04:24:52  -112.496166  -3.77  -2.91
iter:   6 04:25:40  -112.488048c -4.20  -2.96
iter:   7 04:26:28  -112.482010c -4.46  -3.12
iter:   8 04:27:16  -112.481328c -4.72  -3.25
iter:   9 04:28:03  -112.481384c -5.02  -3.37
iter:  10 04:28:51  -112.480901c -5.13  -3.42
iter:  11 04:29:39  -112.480490c -5.30  -3.60
iter:  12 04:30:23  -112.480354c -5.75  -3.71
iter:  13 04:31:05  -112.480502c -5.99  -3.81
iter:  14 04:31:51  -112.480080c -5.83  -3.81
iter:  15 04:32:38  -112.480070c -6.15  -4.08c
iter:  16 04:33:24  -112.479986c -6.71  -4.17c
iter:  17 04:34:10  -112.480024c -6.86  -4.18c
iter:  18 04:34:56  -112.480007c -6.82  -4.23c
iter:  19 04:35:42  -112.479989c -7.07  -4.35c
iter:  20 04:36:28  -112.480030c -7.18  -4.43c
iter:  21 04:37:14  -112.480025c -7.38  -4.52c
iter:  22 04:38:00  -112.480026c -7.44c -4.74c

Converged after 22 iterations.

Dipole moment: (-4.792025, -2.375560, 0.228821) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -201.895306
Potential:      +37.366477
External:        +0.000000
XC:             +55.627512
Entropy (-ST):   -2.075835
Local:           -2.540792
--------------------------
Free energy:   -113.517943
Extrapolated:  -112.480026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42985    1.48250
  0   288     -0.41227    1.41230
  0   289     -0.37570    1.25008
  0   290     -0.36831    1.21516

  1   287     -0.39131    1.32173
  1   288     -0.37237    1.23440
  1   289     -0.33962    1.07496
  1   290     -0.31136    0.93391


Fermi level: -0.32460

No gap

Forces in eV/Ang:
  0 Pd    0.02838   -0.00432   -0.01020
  1 Pd    0.00323   -0.04692    0.03058
  2 Au   -0.04668   -0.02518   -0.01214
  3 Au   -0.01023    0.01404   -0.01772
  4 Pd   -0.04227   -0.00358    0.02318
  5 Au    0.01544    0.02268   -0.00692
  6 Pd    0.02570    0.01081    0.06335
  7 Pd    0.00820   -0.03471    0.02713
  8 Pd   -0.01905    0.03160   -0.05716
  9 Au   -0.02162   -0.01525   -0.02055
 10 Pd   -0.02320    0.00116   -0.03633
 11 Pd   -0.02210    0.03686   -0.02624
 12 Pd    0.03201   -0.04276    0.01711
 13 Pd    0.01085   -0.02930    0.01518
 14 Au    0.02814   -0.03223   -0.00353
 15 Pd   -0.02193   -0.02116   -0.02356
 16 Pd   -0.03373    0.00916   -0.02298
 17 Pd   -0.00454   -0.01706   -0.08707
 18 Pd    0.02616   -0.01921   -0.01555
 19 Pd    0.05596   -0.01389    0.00735
 20 Pd    0.01167   -0.01754    0.02214
 21 Pd   -0.01544   -0.01159   -0.01352
 22 Au   -0.03823   -0.00467    0.01171
 23 Pd   -0.00316    0.00269   -0.00662
 24 Pd    0.03260   -0.00500    0.03446
 25 Au    0.04549    0.03526    0.00822
 26 Pd   -0.01001    0.03285   -0.04766
 27 Pd   -0.01882    0.01246    0.07548
 28 Pd    0.03046   -0.00883    0.00780
 29 Pd   -0.04481    0.03119   -0.00405
 30 Pd   -0.00246    0.01177   -0.02357
 31 Pd    0.02916   -0.03546    0.01051
 32 Pd    0.06103    0.01245    0.03581
 33 Pd    0.00805    0.01922   -0.01283
 34 Pd    0.01540    0.01064   -0.02172
 35 Au   -0.01100    0.00200    0.03042
 36 Pd   -0.00859    0.02969   -0.02271
 37 Pd   -0.00390    0.03757    0.00805
 38 Au   -0.06326    0.02251    0.04243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.347373   -0.007551   10.175487    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074487    2.215208   10.186447    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613219    4.047235   10.792328    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801863    1.837339   10.756159    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283439    3.677650   11.674069    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483023    1.461496   11.579817    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949508    3.314847   12.569782    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137654    1.100721   12.569638    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715721    2.949904   13.345475    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.890764    0.720206   13.340731    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385333    2.573249   14.160893    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.627022    0.360361   14.174289    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.042494    2.200138   15.002694    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276558    0.001170   14.991786    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788632    1.841594   15.832654    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597686    4.046096   15.796541    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523808    1.463645   16.608497    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300811    3.649239   16.580026    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226496    1.128767   17.472529    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974421    3.285481   17.523016    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896183    0.726324   18.284842    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708052    2.919326   18.270998    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.518288    0.405944   19.164091    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397619    2.595484   19.006979    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.808931    4.405781   10.129581    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.687921    6.559457    9.939480    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.397982    6.222275   10.872840    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023734    5.833642   11.689542    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.730297    5.488318   12.554309    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510460    5.121390   13.356465    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178036    4.772122   14.163061    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.633887    6.569281   15.009240    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854859    4.396625   14.993343    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395505    6.218162   15.805009    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095540    5.845512   16.585422    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.791074    5.483294   17.594028    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.505898    5.098051   18.237148    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.137678    4.742775   18.971047    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.903789    6.987166   19.047003    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:39:10  -112.534678  -2.73
iter:   2 04:39:55  -112.503919  -3.59  -2.88
iter:   3 04:40:41  -112.565532c -3.96  -3.12
iter:   4 04:41:26  -112.495295c -4.37  -2.77
iter:   5 04:42:13  -112.493283c -4.70  -3.31
iter:   6 04:42:58  -112.493246c -5.00  -3.41
iter:   7 04:43:44  -112.492386c -5.19  -3.46
iter:   8 04:44:30  -112.492301c -5.37  -3.60
iter:   9 04:45:17  -112.492334c -5.62  -3.80
iter:  10 04:46:02  -112.492783c -5.87  -3.93
iter:  11 04:46:48  -112.492401c -6.05  -3.72
iter:  12 04:47:34  -112.492294c -6.42  -4.03c
iter:  13 04:48:19  -112.492116c -6.41  -4.15c
iter:  14 04:48:56  -112.492141c -6.58  -4.29c
iter:  15 04:49:29  -112.492044c -6.93  -4.42c
iter:  16 04:50:03  -112.492027c -7.17  -4.53c
iter:  17 04:50:36  -112.492083c -7.43c -4.56c

Converged after 17 iterations.

Dipole moment: (-5.089810, -2.398520, 0.230341) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -201.703485
Potential:      +37.136950
External:        +0.000000
XC:             +55.633521
Entropy (-ST):   -2.070728
Local:           -2.523706
--------------------------
Free energy:   -113.527447
Extrapolated:  -112.492083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43306    1.48159
  0   288     -0.41661    1.41596
  0   289     -0.37833    1.24622
  0   290     -0.37078    1.21043

  1   287     -0.39394    1.31800
  1   288     -0.37536    1.23221
  1   289     -0.34395    1.07931
  1   290     -0.31449    0.93228


Fermi level: -0.32805

No gap

Forces in eV/Ang:
  0 Pd   -0.00520   -0.00827   -0.00181
  1 Pd   -0.00526   -0.01558    0.01753
  2 Au   -0.01454    0.01012   -0.00278
  3 Au   -0.00418    0.00692    0.00051
  4 Pd   -0.00990    0.00626    0.02637
  5 Au    0.03630   -0.01987    0.00940
  6 Pd   -0.00791    0.01792    0.02371
  7 Pd   -0.00271   -0.01421    0.00579
  8 Pd   -0.03096    0.00467   -0.01532
  9 Au    0.00014    0.00619    0.01618
 10 Pd    0.00109   -0.00428   -0.01030
 11 Pd   -0.03168    0.01876   -0.01924
 12 Pd    0.02802   -0.02156    0.01026
 13 Pd    0.00234   -0.00684    0.01349
 14 Au    0.00328   -0.02688   -0.03132
 15 Pd    0.00315   -0.01853   -0.00606
 16 Pd   -0.00445    0.00743   -0.00503
 17 Pd    0.00330   -0.00796   -0.00231
 18 Pd   -0.01563   -0.00490   -0.00385
 19 Pd    0.00285   -0.00585   -0.00749
 20 Pd   -0.00607   -0.00428    0.00788
 21 Pd   -0.00100    0.00210   -0.00538
 22 Au   -0.01230   -0.00125   -0.01009
 23 Pd   -0.00295    0.01215   -0.02159
 24 Pd    0.01883    0.01241    0.02734
 25 Au    0.01460    0.00647    0.02055
 26 Pd    0.00508    0.00139   -0.02643
 27 Pd    0.01410    0.01541    0.03956
 28 Pd    0.00760   -0.00052    0.01054
 29 Pd   -0.01188    0.02771   -0.00583
 30 Pd   -0.00342   -0.00103   -0.00056
 31 Pd    0.04034   -0.00239    0.00640
 32 Pd    0.02566   -0.00939    0.01951
 33 Pd    0.01146   -0.00800   -0.01466
 34 Pd   -0.00844   -0.00098    0.01365
 35 Au   -0.02466    0.02255    0.01342
 36 Pd   -0.00956    0.00063   -0.02263
 37 Pd    0.00454    0.00843   -0.00278
 38 Au   -0.02118    0.01108    0.03073

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.016    15.016   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     66.945    66.945   1.3% ||
Hamiltonian:                                10.519     0.051   0.0% |
 Atomic:                                     2.394     1.692   0.0% |
  XC Correction:                             0.702     0.702   0.0% |
 Calculate atomic Hamiltonians:              4.939     4.939   0.1% |
 Communicate:                                0.121     0.121   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 2.971     2.971   0.1% |
LCAO initialization:                        49.431     0.380   0.0% |
 LCAO eigensolver:                           4.360     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.540     0.540   0.0% |
  Orbital Layouts:                           0.255     0.255   0.0% |
  Potential matrix:                          3.495     3.495   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              43.683    43.683   0.9% |
 Set positions (LCAO WFS):                   1.007     0.236   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.497     0.497   0.0% |
  ST tci:                                    0.210     0.210   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.311     0.311   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                4966.482   269.923   5.3% |-|
 Davidson:                                4048.638   810.732  15.8% |-----|
  Apply H:                                 429.079   419.209   8.2% |--|
   HMM T:                                    9.870     9.870   0.2% |
  Subspace diag:                           715.569     0.035   0.0% |
   calc_h_matrix:                          533.504   105.551   2.1% ||
    Apply H:                               427.953   417.734   8.1% |--|
     HMM T:                                 10.219    10.219   0.2% |
   diagonalize:                             15.796    15.796   0.3% |
   rotate_psi:                             166.233   166.233   3.2% ||
  calc. matrices:                         1493.563   644.515  12.6% |----|
   Apply H:                                849.049   829.118  16.1% |-----|
    HMM T:                                  19.931    19.931   0.4% |
  diagonalize:                             296.501   296.501   5.8% |-|
  rotate_psi:                              303.195   303.195   5.9% |-|
 Density:                                  392.424     0.007   0.0% |
  Atomic density matrices:                   1.219     1.219   0.0% |
  Mix:                                     159.149   159.149   3.1% ||
  Multipole moments:                         0.086     0.086   0.0% |
  Pseudo density:                          231.964   231.956   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              241.711     1.321   0.0% |
  Atomic:                                   42.637    25.956   0.5% |
   XC Correction:                           16.680    16.680   0.3% |
  Calculate atomic Hamiltonians:           124.314   124.314   2.4% ||
  Communicate:                               1.274     1.274   0.0% |
  Poisson:                                   0.919     0.919   0.0% |
  XC 3D grid:                               71.246    71.246   1.4% ||
 Orthonormalize:                            13.786     0.002   0.0% |
  calc_s_matrix:                             2.114     2.114   0.0% |
  inverse-cholesky:                          0.244     0.244   0.0% |
  projections:                               7.819     7.819   0.2% |
  rotate_psi_s:                              3.606     3.606   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      25.809    25.809   0.5% |
-------------------------------------------------------------------
Total:                                              5134.540 100.0%

Memory usage: 919.19 MiB
Date: Mon Mar 27 04:50:47 2023
