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

User:   lacmarco@node418.cluster
Date:   Mon Mar 27 07:21:41 2023
Arch:   x86_64
Pid:    2103
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.23 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Au                          
             Pd     Pd      Pd     Au          
              Pd      Au     Pd                
        Au             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Au          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                APd    Au       Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:23:52  -145.741606
iter:   2 07:24:45  -136.914346  -1.27  -1.20
iter:   3 07:25:37  -130.936256  -1.67  -1.26
iter:   4 07:26:30  -118.633740  -0.58  -1.30
iter:   5 07:27:23  -126.062142  -1.45  -1.68
iter:   6 07:28:15  -115.582579  -1.88  -1.63
iter:   7 07:29:08  -113.741170  -2.30  -1.83
iter:   8 07:30:01  -112.674617  -2.15  -1.92
iter:   9 07:30:54  -112.528977  -2.56  -2.05
iter:  10 07:31:46  -112.594308c -2.89  -2.13
iter:  11 07:32:39  -112.907837  -3.02  -2.18
iter:  12 07:33:32  -112.416008  -2.74  -2.14
iter:  13 07:34:25  -112.134646  -3.01  -2.25
iter:  14 07:35:17  -112.102150  -3.71  -2.49
iter:  15 07:36:11  -112.081159c -3.85  -2.62
iter:  16 07:37:04  -112.106256c -3.81  -2.82
iter:  17 07:37:57  -112.082535c -4.15  -2.83
iter:  18 07:38:49  -112.073785c -4.82  -3.03
iter:  19 07:39:39  -112.072144c -4.94  -3.27
iter:  20 07:40:33  -112.071438c -4.96  -3.35
iter:  21 07:41:26  -112.071255c -5.47  -3.52
iter:  22 07:42:19  -112.071041c -5.83  -3.60
iter:  23 07:43:12  -112.072352c -5.70  -3.67
iter:  24 07:44:04  -112.070766c -5.86  -3.47
iter:  25 07:44:57  -112.070371c -6.13  -3.84
iter:  26 07:45:50  -112.070593c -6.74  -3.91
iter:  27 07:46:43  -112.070497c -6.64  -3.95
iter:  28 07:47:36  -112.070432c -6.42  -4.09c
iter:  29 07:48:28  -112.070541c -6.84  -4.26c
iter:  30 07:49:21  -112.070486c -7.06  -4.06c
iter:  31 07:50:13  -112.070459c -7.33  -4.31c
iter:  32 07:51:06  -112.070534c -7.36  -4.35c
iter:  33 07:51:58  -112.070493c -7.69c -4.43c

Converged after 33 iterations.

Dipole moment: (-0.579343, -0.096471, 0.066028) |e|*Ang

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

Kinetic:       -184.989257
Potential:      +19.668850
External:        +0.000000
XC:             +57.151162
Entropy (-ST):   -2.188772
Local:           -2.806862
--------------------------
Free energy:   -113.164879
Extrapolated:  -112.070493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39129    1.42517
  0   291     -0.36977    1.33319
  0   292     -0.33132    1.15296
  0   293     -0.32388    1.11640

  1   290     -0.36451    1.30959
  1   291     -0.33141    1.15338
  1   292     -0.32632    1.12845
  1   293     -0.28496    0.92250


Fermi level: -0.30049

No gap

Forces in eV/Ang:
  0 Pd    0.10132   -0.01597    0.37833
  1 Au    0.11645    0.09271   -0.22542
  2 Au    0.24437   -0.15922   -0.50705
  3 Pd    0.10478   -0.07563    0.09742
  4 Pd   -0.06425    0.20890   -0.17116
  5 Pd   -0.18096   -0.10531   -0.18499
  6 Pd   -0.03724    0.14480    0.10795
  7 Au   -0.24928    0.13513    0.03317
  8 Pd    0.06082   -0.29142    0.23942
  9 Pd    0.29352    0.13745    0.09728
 10 Pd   -0.06449    0.06230    0.20116
 11 Pd    0.04715    0.04731   -0.10185
 12 Pd    0.03824    0.05925    0.10819
 13 Pd   -0.18949    0.02460    0.23410
 14 Pd   -0.05715    0.23296   -0.26024
 15 Pd   -0.09308   -0.34642   -0.29771
 16 Pd    0.15767    0.11973   -0.06763
 17 Pd    0.25633   -0.30100   -0.05668
 18 Pd   -0.04673    0.26793    0.13708
 19 Pd   -0.09983    0.00110    0.17680
 20 Au   -0.14042    0.56113    0.52302
 21 Pd    0.03320   -0.17934   -0.00636
 22 Pd    0.30167    0.14282    0.08046
 23 Pd    0.06253   -0.10711   -0.24670
 24 Pd   -0.15839   -0.00912    0.03714
 25 Pd    0.14177   -0.06861   -0.13994
 26 Pd    0.06045    0.19254    0.05301
 27 Pd   -0.42411   -0.17125   -0.24798
 28 Au   -0.11209   -0.08066    0.21250
 29 Pd    0.21811   -0.03721    0.11534
 30 Pd    0.13669   -0.04153   -0.05118
 31 Pd   -0.14267    0.12666   -0.30096
 32 Pd   -0.14675   -0.15122   -0.07240
 33 Au    0.30728   -0.01315   -0.40718
 34 Pd    0.14580   -0.01286    0.07800
 35 Au   -0.32037   -0.08333    0.56782
 36 Au    0.07950   -0.26184    0.76067
 37 Pd   -0.03158   -0.00706   -0.37741
 38 Pd   -0.35162   -0.03512   -0.50115

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289780   -0.001597   10.106847    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.086124    2.207482   10.046472    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611836    4.014132   10.837534    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803045    1.824279   10.897981    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273222    3.684576   11.690348    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466719    1.454943   11.688965    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968171    3.311797   12.537484    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.152135    1.112619   12.530006    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696066    2.901807   13.369856    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924503    0.746482   13.355642    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375783    2.570810   14.185255    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592114    0.371099   14.154955    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078303    2.204137   14.995183    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260699    0.002460   15.007774    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786852    1.855139   15.777565    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578092    3.995412   15.773818    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500583    1.477447   16.616051    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305281    3.633586   16.617147    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172390    1.125898   17.455747    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961913    3.297427   17.459719    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.881108    0.788851   18.313566    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693303    2.913015   18.260628    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.617566    0.380651   19.088535    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388484    2.553869   19.055819    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853473    4.395511   10.072728    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678320    6.587774   10.055020    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388276    6.247519   10.893540    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032069    5.844772   11.682666    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.755518    5.487463   12.547939    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506626    5.125439   13.357448    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190733    4.758639   14.160021    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649877    6.607300   14.954269    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854636    4.381301   14.977124    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.412959    6.226951   15.762871    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089060    5.860611   16.630615    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.734691    5.487196   17.498821    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.492765    5.102976   18.337331    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.173905    4.762085   19.042749    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.936733    6.957491   19.030375    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:53:20  -115.102194  -1.44
iter:   2 07:54:15  -120.422869  -1.90  -1.99
iter:   3 07:55:11  -113.796650  -2.18  -1.78
iter:   4 07:56:07  -112.589935  -2.77  -2.12
iter:   5 07:57:03  -112.437075  -3.02  -2.44
iter:   6 07:57:58  -112.428212c -3.33  -2.64
iter:   7 07:58:53  -112.385153c -3.57  -2.62
iter:   8 07:59:49  -112.367023c -3.96  -2.82
iter:   9 08:00:44  -112.372899c -4.31  -2.94
iter:  10 08:01:39  -112.361938c -4.50  -2.90
iter:  11 08:02:36  -112.355388c -4.61  -3.04
iter:  12 08:03:32  -112.354434c -5.05  -3.18
iter:  13 08:04:28  -112.356988c -5.10  -3.27
iter:  14 08:05:24  -112.354545c -5.18  -3.28
iter:  15 08:06:19  -112.354560c -5.37  -3.49
iter:  16 08:07:15  -112.355789c -5.52  -3.69
iter:  17 08:08:10  -112.354298c -5.74  -3.52
iter:  18 08:09:05  -112.354126c -6.05  -3.91
iter:  19 08:10:01  -112.354372c -6.32  -3.97
iter:  20 08:10:58  -112.354022c -6.46  -3.96
iter:  21 08:11:54  -112.354015c -6.64  -4.15c
iter:  22 08:12:51  -112.354048c -7.01  -4.23c
iter:  23 08:13:48  -112.353986c -6.90  -4.15c
iter:  24 08:14:44  -112.353983c -7.12  -4.32c
iter:  25 08:15:41  -112.354053c -7.20  -4.51c
iter:  26 08:16:37  -112.353974c -7.55c -4.52c

Converged after 26 iterations.

Dipole moment: (0.123843, 1.260011, -0.098508) |e|*Ang

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

Kinetic:       -195.987830
Potential:      +29.273375
External:        +0.000000
XC:             +58.266754
Entropy (-ST):   -2.188362
Local:           -2.812092
--------------------------
Free energy:   -113.448155
Extrapolated:  -112.353974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39835    1.40025
  0   291     -0.37733    1.30846
  0   292     -0.34586    1.16012
  0   293     -0.33888    1.12594

  1   290     -0.37929    1.31730
  1   291     -0.33888    1.12590
  1   292     -0.33372    1.10048
  1   293     -0.30178    0.94115


Fermi level: -0.31356

No gap

Forces in eV/Ang:
  0 Pd    0.11204   -0.00860    0.24368
  1 Au    0.09211    0.01963   -0.03310
  2 Au    0.02581   -0.01403   -0.18265
  3 Pd   -0.00013    0.04314    0.06367
  4 Pd   -0.05231    0.00765   -0.13103
  5 Pd   -0.06012    0.02534   -0.10815
  6 Pd   -0.06229   -0.04364   -0.03125
  7 Au   -0.03463    0.03928    0.08074
  8 Pd    0.10334    0.02324   -0.14783
  9 Pd   -0.06087   -0.02054   -0.05053
 10 Pd    0.05571    0.02077   -0.03276
 11 Pd    0.13118    0.02273   -0.07184
 12 Pd   -0.00396   -0.04888   -0.01744
 13 Pd   -0.08536    0.00071    0.05342
 14 Pd   -0.07677   -0.04789    0.11718
 15 Pd   -0.02693    0.15814    0.13006
 16 Pd   -0.00999   -0.00098   -0.01427
 17 Pd    0.00061    0.06830   -0.07151
 18 Pd    0.14167    0.00320    0.07206
 19 Pd    0.01601    0.01714    0.11443
 20 Au    0.02515   -0.10932    0.18275
 21 Pd    0.05226   -0.05257   -0.07241
 22 Pd   -0.05804   -0.00221   -0.09747
 23 Pd    0.04946   -0.04631   -0.09778
 24 Pd   -0.01796    0.00869    0.10147
 25 Pd    0.04700   -0.02139    0.07608
 26 Pd   -0.07544    0.05710   -0.01043
 27 Pd   -0.14256   -0.06571   -0.11447
 28 Au    0.05790   -0.01277   -0.11360
 29 Pd   -0.01636   -0.08853   -0.12824
 30 Pd    0.10089   -0.05685   -0.05112
 31 Pd    0.00457    0.03564    0.21034
 32 Pd   -0.03033    0.02566    0.12303
 33 Au   -0.13267    0.01978    0.26437
 34 Pd    0.02208   -0.03209   -0.10777
 35 Au    0.22167   -0.01941    0.18488
 36 Au   -0.07437    0.09366    0.06807
 37 Pd   -0.00988   -0.02468   -0.21919
 38 Pd   -0.22699    0.02750   -0.19419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303848   -0.002842   10.140647    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.098362    2.211467   10.038354    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.619556    4.009401   10.807671    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805154    1.827374   10.906784    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266310    3.689629   11.672827    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456605    1.455526   11.673618    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960736    3.310051   12.536320    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.143370    1.119569   12.539337    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708381    2.898395   13.358853    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.923922    0.747063   13.352194    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380451    2.574300   14.185818    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607137    0.374496   14.145186    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078653    2.200095   14.995504    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.247704    0.003035   15.018246    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777460    1.854723   15.784858    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573317    4.005353   15.781735    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502706    1.479768   16.613150    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310540    3.634811   16.608329    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186637    1.131671   17.466253    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961607    3.299287   17.475573    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.880960    0.788497   18.343764    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699581    2.903743   18.252733    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.617454    0.383308   19.079712    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395055    2.546732   19.040334    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.848337    4.396258   10.084363    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686233    6.584089   10.060344    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381410    6.257544   10.893495    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008186    5.834254   11.665364    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759456    5.484459   12.540062    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509291    5.115191   13.346032    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.204323    4.751700   14.153501    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647476    6.613689   14.970729    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848410    4.380988   14.988852    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.404957    6.228806   15.782973    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094382    5.856909   16.620637    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.751972    5.483425   17.530155    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.486400    5.107715   18.360044    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.172206    4.759295   19.011593    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.905264    6.959729   18.999394    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:18:01  -113.327961  -2.08
iter:   2 08:18:58  -115.832738  -2.16  -2.22
iter:   3 08:19:55  -113.418501  -2.52  -2.02
iter:   4 08:20:51  -112.525290  -3.17  -2.25
iter:   5 08:21:48  -112.463135  -3.67  -2.74
iter:   6 08:22:45  -112.445751c -4.19  -2.87
iter:   7 08:23:41  -112.441294c -4.29  -3.05
iter:   8 08:24:37  -112.438988c -4.66  -3.22
iter:   9 08:25:34  -112.438556c -5.03  -3.30
iter:  10 08:26:31  -112.437972c -5.11  -3.42
iter:  11 08:27:27  -112.438536c -5.16  -3.59
iter:  12 08:28:24  -112.438179c -5.82  -3.64
iter:  13 08:29:21  -112.437974c -5.83  -3.70
iter:  14 08:30:17  -112.437982c -6.06  -3.83
iter:  15 08:31:13  -112.437640c -5.89  -3.93
iter:  16 08:32:10  -112.437538c -6.24  -4.06c
iter:  17 08:33:06  -112.437458c -6.56  -4.19c
iter:  18 08:34:02  -112.437481c -6.75  -4.28c
iter:  19 08:34:59  -112.437501c -6.90  -4.33c
iter:  20 08:35:56  -112.437487c -7.24  -4.30c
iter:  21 08:36:52  -112.437513c -7.42c -4.55c

Converged after 21 iterations.

Dipole moment: (-0.552695, 1.314212, -0.106279) |e|*Ang

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

Kinetic:       -197.030998
Potential:      +30.072903
External:        +0.000000
XC:             +58.395746
Entropy (-ST):   -2.178404
Local:           -2.785961
--------------------------
Free energy:   -113.526715
Extrapolated:  -112.437513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40422    1.38994
  0   291     -0.38394    1.30077
  0   292     -0.35445    1.16147
  0   293     -0.34845    1.13209

  1   290     -0.38721    1.31554
  1   291     -0.34503    1.11530
  1   292     -0.33809    1.08091
  1   293     -0.31167    0.94903


Fermi level: -0.32187

No gap

Forces in eV/Ang:
  0 Pd    0.09828    0.00516    0.11498
  1 Au    0.04594   -0.03196    0.01332
  2 Au   -0.01738    0.00792   -0.12958
  3 Pd   -0.03274    0.05570   -0.00131
  4 Pd   -0.02779   -0.06610   -0.10543
  5 Pd    0.02409    0.03659   -0.07826
  6 Pd   -0.00449   -0.02992    0.00281
  7 Au   -0.00936   -0.00760    0.06826
  8 Pd    0.02419    0.07932   -0.03465
  9 Pd   -0.06005   -0.03469    0.04903
 10 Pd    0.01274    0.04477   -0.03864
 11 Pd   -0.00803   -0.02994    0.05856
 12 Pd    0.01081   -0.05345   -0.00026
 13 Pd    0.04725   -0.03111   -0.04081
 14 Pd   -0.00576   -0.06389    0.04696
 15 Pd   -0.00627    0.09917    0.04809
 16 Pd   -0.02808   -0.01259   -0.05670
 17 Pd   -0.05234    0.06863   -0.08467
 18 Pd    0.11848   -0.03559    0.01274
 19 Pd    0.07199   -0.00579    0.07228
 20 Au    0.01741   -0.06921    0.14031
 21 Pd    0.02858   -0.02151   -0.02077
 22 Pd   -0.12365   -0.00917   -0.05442
 23 Pd    0.02305    0.03665   -0.04585
 24 Pd    0.02110    0.00314    0.04769
 25 Pd    0.00771    0.02657    0.05305
 26 Pd   -0.07394    0.00909   -0.03508
 27 Pd   -0.01312   -0.02105   -0.02293
 28 Au    0.00279    0.01840    0.02805
 29 Pd   -0.00478    0.01717   -0.00978
 30 Pd   -0.04885    0.02290   -0.02101
 31 Pd   -0.00538   -0.03384    0.09984
 32 Pd    0.07734    0.02947    0.04071
 33 Au   -0.07573   -0.00736    0.03350
 34 Pd    0.04012   -0.02043   -0.13686
 35 Au    0.07677    0.00493    0.10856
 36 Au   -0.02164    0.04036    0.05484
 37 Pd   -0.02835   -0.02187   -0.08901
 38 Pd   -0.09812    0.00561   -0.05526

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326306   -0.002699   10.176903    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.111922    2.209059   10.034508    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.622837    4.006835   10.768984    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802048    1.836538   10.911209    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258377    3.683631   11.647010    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454269    1.460287   11.652818    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956669    3.306405   12.537678    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.135341    1.122744   12.554296    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717788    2.906108   13.352056    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917776    0.743463   13.359932    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383487    2.583603   14.182380    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612263    0.371613   14.149497    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081001    2.190718   14.996948    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.247853   -0.001413   15.018712    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772181    1.847263   15.791928    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569294    4.020723   15.788756    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501016    1.480158   16.602098    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307422    3.642488   16.590645    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210535    1.131578   17.474085    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971759    3.299094   17.495509    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.881925    0.784337   18.384499    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707005    2.894453   18.246270    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601409    0.384665   19.068595    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.402077    2.548488   19.023894    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847734    4.396936   10.096971    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692316    6.586053   10.069140    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367673    6.265303   10.888528    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.991502    5.824657   11.651873    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.760018    5.485227   12.544174    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512301    5.113504   13.341496    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.203483    4.752157   14.146969    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643890    6.612339   14.989303    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856535    4.383684   14.999001    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.393599    6.228180   15.791000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104700    5.852043   16.595842    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766926    5.481706   17.566812    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.481470    5.112719   18.387187    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166612    4.754625   18.980531    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.872946    6.961052   18.972246    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:38:16  -112.832707  -2.08
iter:   2 08:39:12  -113.420582  -2.59  -2.44
iter:   3 08:40:09  -112.983337  -2.91  -2.29
iter:   4 08:41:06  -112.527864  -3.45  -2.36
iter:   5 08:42:02  -112.501213  -3.91  -2.84
iter:   6 08:42:59  -112.494175c -4.36  -3.02
iter:   7 08:43:56  -112.491214c -4.35  -3.11
iter:   8 08:44:53  -112.490932c -4.76  -3.25
iter:   9 08:45:50  -112.490016c -4.96  -3.36
iter:  10 08:46:48  -112.490348c -5.07  -3.51
iter:  11 08:47:45  -112.489693c -5.41  -3.53
iter:  12 08:48:42  -112.489415c -5.79  -3.70
iter:  13 08:49:39  -112.489359c -5.90  -3.77
iter:  14 08:50:35  -112.489113c -5.84  -3.90
iter:  15 08:51:32  -112.489020c -6.12  -4.06c
iter:  16 08:52:29  -112.488982c -6.62  -4.12c
iter:  17 08:53:26  -112.488978c -6.75  -4.14c
iter:  18 08:54:23  -112.489009c -6.74  -4.15c
iter:  19 08:55:20  -112.488994c -6.89  -4.25c
iter:  20 08:56:17  -112.489025c -7.36  -4.33c
iter:  21 08:57:15  -112.489045c -7.00  -4.38c
iter:  22 08:58:12  -112.489051c -7.34  -4.51c
iter:  23 08:59:09  -112.489039c -7.21  -4.56c
iter:  24 09:00:06  -112.489002c -7.75c -4.57c

Converged after 24 iterations.

Dipole moment: (-0.720074, 1.389121, -0.115862) |e|*Ang

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

Kinetic:       -197.724730
Potential:      +30.564524
External:        +0.000000
XC:             +58.519509
Entropy (-ST):   -2.163358
Local:           -2.766626
--------------------------
Free energy:   -113.570681
Extrapolated:  -112.489002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41228    1.37934
  0   291     -0.39269    1.29255
  0   292     -0.36354    1.15438
  0   293     -0.36000    1.13701

  1   290     -0.39628    1.30886
  1   291     -0.35674    1.12101
  1   292     -0.34233    1.04952
  1   293     -0.32213    0.94859


Fermi level: -0.33242

No gap

Forces in eV/Ang:
  0 Pd    0.04668    0.00240   -0.03417
  1 Au   -0.00341   -0.03534    0.03438
  2 Au   -0.03019    0.02448   -0.02940
  3 Pd    0.00107    0.02964    0.00125
  4 Pd   -0.01180   -0.05368   -0.05831
  5 Pd    0.00583    0.01475    0.00472
  6 Pd   -0.00122   -0.00577    0.04305
  7 Au    0.01895    0.00625    0.03465
  8 Pd   -0.00701    0.01831    0.00079
  9 Pd    0.00468    0.00637    0.04982
 10 Pd   -0.03396    0.00484   -0.04457
 11 Pd   -0.04079    0.02207   -0.02322
 12 Pd    0.02078    0.03462    0.03987
 13 Pd    0.04924    0.00773   -0.05582
 14 Pd    0.01506   -0.01934    0.02735
 15 Pd    0.00298   -0.00961    0.02840
 16 Pd    0.02550   -0.01262   -0.02789
 17 Pd   -0.01648   -0.00786   -0.02944
 18 Pd    0.01314   -0.00322   -0.02308
 19 Pd    0.05663   -0.02212   -0.00998
 20 Au   -0.00978   -0.00331    0.06653
 21 Pd    0.00836    0.00524    0.00605
 22 Pd   -0.05865   -0.02282   -0.04333
 23 Pd    0.00263    0.01962   -0.04990
 24 Pd    0.03894    0.00208    0.00258
 25 Pd   -0.00521    0.03246    0.04049
 26 Pd   -0.01200   -0.00467   -0.00735
 27 Pd   -0.00218    0.00626    0.04307
 28 Au    0.00629   -0.01243    0.02226
 29 Pd   -0.02006    0.02669   -0.04309
 30 Pd   -0.02533   -0.00178   -0.04541
 31 Pd    0.00592   -0.03113    0.06836
 32 Pd    0.04491   -0.04531    0.01560
 33 Au   -0.02336    0.00613   -0.00105
 34 Pd    0.01608    0.00602   -0.04502
 35 Au   -0.05408    0.01629    0.04042
 36 Au    0.00755   -0.00637    0.02578
 37 Pd   -0.01556    0.00508   -0.02317
 38 Pd   -0.01493   -0.00402    0.00510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338827   -0.002535   10.184601    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.115931    2.204609   10.036874    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.620871    4.008689   10.752899    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801945    1.842541   10.913500    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254282    3.676351   11.631778    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453053    1.463112   11.647023    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954700    3.304873   12.543512    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.134745    1.125241   12.563049    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720426    2.909266   13.349682    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917413    0.743793   13.367647    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380221    2.586645   14.176228    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609977    0.374365   14.146020    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084260    2.192848   15.002577    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252390   -0.001219   15.013188    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771800    1.843470   15.797507    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568143    4.023442   15.794494    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504431    1.479044   16.595784    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305627    3.642823   16.582045    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218852    1.132197   17.474187    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981001    3.296426   17.500500    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.880666    0.783705   18.405870    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710433    2.891849   18.244733    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590897    0.382499   19.059706    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.404755    2.550356   19.011829    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.851810    4.397425   10.101389    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694053    6.590108   10.076674    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362525    6.267780   10.886621    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.984289    5.821974   11.652211    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.761303    5.483299   12.547166    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510923    5.115281   13.333701    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201909    4.751097   14.138876    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643446    6.608992   15.003642    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.863045    4.378146   15.004478    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.387629    6.229063   15.794529    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.109737    5.851347   16.583793    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.764760    5.482887   17.584168    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.480737    5.113189   18.399859    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.163204    4.753968   18.966808    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.860024    6.961040   18.962850    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 09:01:31  -112.543465  -2.70
iter:   2 09:02:28  -112.559742  -3.48  -2.89
iter:   3 09:03:25  -112.616555c -3.76  -2.83
iter:   4 09:04:21  -112.506133c -4.23  -2.67
iter:   5 09:05:18  -112.505162c -4.73  -3.31
iter:   6 09:06:14  -112.503717c -4.89  -3.36
iter:   7 09:07:10  -112.503374c -5.09  -3.48
iter:   8 09:08:06  -112.503237c -5.38  -3.61
iter:   9 09:09:02  -112.505429c -5.44  -3.76
iter:  10 09:09:58  -112.503125c -5.70  -3.49
iter:  11 09:10:55  -112.503040c -6.12  -3.88
iter:  12 09:11:51  -112.502954c -6.30  -4.05c
iter:  13 09:12:47  -112.502912c -6.37  -4.13c
iter:  14 09:13:43  -112.502838c -6.63  -4.31c
iter:  15 09:14:39  -112.502791c -6.79  -4.45c
iter:  16 09:15:35  -112.502801c -7.20  -4.52c
iter:  17 09:16:31  -112.502791c -7.46c -4.48c

Converged after 17 iterations.

Dipole moment: (-0.474975, 1.424004, -0.120871) |e|*Ang

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

Kinetic:       -197.386270
Potential:      +30.225403
External:        +0.000000
XC:             +58.492007
Entropy (-ST):   -2.157268
Local:           -2.755297
--------------------------
Free energy:   -113.581425
Extrapolated:  -112.502791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41490    1.37764
  0   291     -0.39449    1.28698
  0   292     -0.36561    1.14972
  0   293     -0.36335    1.13866

  1   290     -0.39766    1.30144
  1   291     -0.35964    1.12044
  1   292     -0.34362    1.04089
  1   293     -0.32518    0.94876


Fermi level: -0.33544

No gap

Forces in eV/Ang:
  0 Pd    0.00475   -0.00109   -0.03472
  1 Au    0.00302   -0.00646    0.03844
  2 Au   -0.00912    0.01675    0.00611
  3 Pd   -0.00185    0.00555    0.00835
  4 Pd   -0.00116   -0.02031   -0.03040
  5 Pd    0.01582   -0.00741    0.01169
  6 Pd    0.00808    0.00679    0.01155
  7 Au    0.02128   -0.00869    0.00275
  8 Pd   -0.02006    0.00815    0.01908
  9 Pd   -0.00268    0.01214    0.03987
 10 Pd   -0.02097    0.00831   -0.02132
 11 Pd   -0.02673    0.00739    0.00319
 12 Pd    0.00366    0.01927    0.02556
 13 Pd    0.03000   -0.00118   -0.02813
 14 Pd    0.03030   -0.01827    0.01791
 15 Pd    0.01367   -0.02441    0.00817
 16 Pd    0.01829   -0.02365   -0.02284
 17 Pd    0.00636    0.00018   -0.01996
 18 Pd   -0.02384   -0.00029   -0.02127
 19 Pd    0.01160   -0.00467   -0.01725
 20 Au   -0.02675    0.00770    0.03493
 21 Pd    0.00255    0.01367    0.01513
 22 Pd    0.00204   -0.01124   -0.02779
 23 Pd   -0.00936   -0.01045   -0.03128
 24 Pd    0.00580   -0.00385    0.00479
 25 Pd    0.00075    0.03154    0.03644
 26 Pd    0.01076   -0.00496   -0.00752
 27 Pd    0.02883    0.01589    0.02259
 28 Au   -0.00351    0.00121    0.03143
 29 Pd   -0.00640    0.01823   -0.00100
 30 Pd   -0.02985    0.01568   -0.01212
 31 Pd   -0.00095   -0.02428    0.01357
 32 Pd    0.02076   -0.01544   -0.00589
 33 Au    0.01316   -0.01479   -0.04402
 34 Pd   -0.01268   -0.00155   -0.02138
 35 Au   -0.03786    0.00303    0.01781
 36 Au   -0.02410   -0.00838   -0.00386
 37 Pd    0.01403    0.00806   -0.01339
 38 Pd   -0.00045    0.00614    0.01854

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.658    14.657   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     84.706    84.706   1.2% |
Hamiltonian:                                13.603     0.063   0.0% |
 Atomic:                                     2.217     1.020   0.0% |
  XC Correction:                             1.198     1.198   0.0% |
 Calculate atomic Hamiltonians:              7.003     7.003   0.1% |
 Communicate:                                0.143     0.143   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 4.124     4.124   0.1% |
LCAO initialization:                        66.088     0.452   0.0% |
 LCAO eigensolver:                           5.963     0.002   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.477     0.477   0.0% |
  Orbital Layouts:                           0.358     0.358   0.0% |
  Potential matrix:                          5.005     5.005   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              58.029    58.029   0.8% |
 Set positions (LCAO WFS):                   1.645     0.457   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.744     0.744   0.0% |
  ST tci:                                    0.346     0.346   0.0% |
  mktci:                                     0.096     0.096   0.0% |
PWDescriptor:                                0.480     0.480   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                6694.688   119.044   1.7% ||
 Davidson:                                5817.681  1216.974  17.6% |------|
  Apply H:                                 510.821   502.006   7.3% |--|
   HMM T:                                    8.814     8.814   0.1% |
  Subspace diag:                           999.280     0.039   0.0% |
   calc_h_matrix:                          701.425   182.127   2.6% ||
    Apply H:                               519.298   509.598   7.4% |--|
     HMM T:                                  9.700     9.700   0.1% |
   diagonalize:                             20.711    20.711   0.3% |
   rotate_psi:                             277.106   277.106   4.0% |-|
  calc. matrices:                         2162.571  1161.604  16.8% |------|
   Apply H:                               1000.966   983.622  14.2% |-----|
    HMM T:                                  17.344    17.344   0.3% |
  diagonalize:                             399.282   399.282   5.8% |-|
  rotate_psi:                              528.755   528.755   7.7% |--|
 Density:                                  426.518     0.006   0.0% |
  Atomic density matrices:                   1.298     1.298   0.0% |
  Mix:                                     165.869   165.869   2.4% ||
  Multipole moments:                         0.112     0.112   0.0% |
  Pseudo density:                          259.232   259.226   3.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              309.209     1.639   0.0% |
  Atomic:                                   60.741    34.563   0.5% |
   XC Correction:                           26.179    26.179   0.4% |
  Calculate atomic Hamiltonians:           149.052   149.052   2.2% ||
  Communicate:                               1.351     1.351   0.0% |
  Poisson:                                   1.162     1.162   0.0% |
  XC 3D grid:                               95.264    95.264   1.4% ||
 Orthonormalize:                            22.236     0.003   0.0% |
  calc_s_matrix:                             3.854     3.854   0.1% |
  inverse-cholesky:                          0.439     0.439   0.0% |
  projections:                              12.078    12.078   0.2% |
  rotate_psi_s:                              5.863     5.863   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.098    33.098   0.5% |
-------------------------------------------------------------------
Total:                                              6907.351 100.0%

Memory usage: 919.91 MiB
Date: Mon Mar 27 09:16:49 2023
