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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 07:29:28 2023
Arch:   x86_64
Pid:    89307
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: -8007837.612181

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: 174.10 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074479    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    3.663685   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971895    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930948   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     8.074479    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    3.663685   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442038    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971895    3.297317   17.442038    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261263    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930948   18.261263    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587399    0.366369   19.080488    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080488    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869311    4.396422   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664142    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228265   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074479    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766726    5.495528   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129159   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762791   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664142    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869311    4.396422   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228265   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074479    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766726    5.495528   17.442038    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129159   18.261263    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762791   19.080488    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971895    6.961002   19.080488    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  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 07:31:22  -146.387595
iter:   2 07:31:57  -138.185892  -1.27  -1.20
iter:   3 07:32:31  -135.178023  -1.65  -1.26
iter:   4 07:33:05  -175.402783  -0.86  -1.28
iter:   5 07:33:39  -134.906413  -0.72  -1.19
iter:   6 07:34:13  -122.102025  -1.44  -1.60
iter:   7 07:34:48  -116.395523  -1.64  -1.78
iter:   8 07:35:22  -115.332255  -2.43  -1.80
iter:   9 07:35:56  -114.363051  -2.07  -1.88
iter:  10 07:36:30  -113.107060  -2.33  -1.94
iter:  11 07:37:04  -112.909273  -2.78  -2.10
iter:  12 07:37:38  -112.859298c -3.00  -2.15
iter:  13 07:38:12  -112.999158c -3.11  -2.22
iter:  14 07:38:46  -112.652799  -3.02  -2.19
iter:  15 07:39:20  -112.715885  -3.18  -2.35
iter:  16 07:39:55  -112.646255c -3.58  -2.41
iter:  17 07:40:29  -112.580644c -4.09  -2.44
iter:  18 07:41:04  -112.604530c -3.72  -2.59
iter:  19 07:41:38  -112.565455c -3.82  -2.64
iter:  20 07:42:12  -112.551628c -4.13  -2.82
iter:  21 07:42:46  -112.550637c -4.47  -3.08
iter:  22 07:43:34  -112.549309c -4.59  -3.19
iter:  23 07:44:24  -112.550725c -5.25  -3.35
iter:  24 07:45:14  -112.547725c -5.38  -3.31
iter:  25 07:46:05  -112.548127c -5.18  -3.55
iter:  26 07:46:57  -112.547024c -5.67  -3.61
iter:  27 07:47:48  -112.547104c -6.46  -3.87
iter:  28 07:48:39  -112.546874c -6.36  -3.91
iter:  29 07:49:30  -112.546794c -6.21  -4.04c
iter:  30 07:50:21  -112.546895c -6.84  -4.12c
iter:  31 07:51:11  -112.547015c -7.03  -4.13c
iter:  32 07:51:59  -112.546910c -7.32  -4.22c
iter:  33 07:52:49  -112.547104c -6.82  -4.36c
iter:  34 07:53:38  -112.547084c -7.36  -4.59c
iter:  35 07:54:31  -112.547102c -7.65c -4.73c

Converged after 35 iterations.

Dipole moment: (2.436504, 1.230340, -0.121892) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.312006
Potential:      +21.816963
External:        +0.000000
XC:             +61.077789
Entropy (-ST):   -2.255465
Local:           -3.002116
--------------------------
Free energy:   -113.674834
Extrapolated:  -112.547102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41248    1.52112
  0   293     -0.36924    1.34671
  0   294     -0.35707    1.29207
  0   295     -0.32386    1.13397

  1   292     -0.37404    1.36763
  1   293     -0.34776    1.24893
  1   294     -0.31826    1.10641
  1   295     -0.28516    0.94136


Fermi level: -0.29690

No gap

Forces in eV/Ang:
  0 Pd    0.25327    0.19227    0.43594
  1 Pd   -0.03370   -0.21202    0.28359
  2 Au    0.34841   -0.09361   -0.34356
  3 Pd    0.05485   -0.25906    0.03581
  4 Pd   -0.23656   -0.14199   -0.20881
  5 Pd   -0.03167    0.03864   -0.20384
  6 Au   -0.11977   -0.28200    0.19782
  7 Pd   -0.06970    0.05654   -0.06399
  8 Pd    0.14906   -0.15732    0.29753
  9 Pd    0.07534   -0.10862    0.09514
 10 Pd    0.02268   -0.00254    0.09847
 11 Pd   -0.05746    0.14658    0.00572
 12 Pd   -0.09340   -0.12930    0.14346
 13 Pd    0.05109    0.11866    0.13772
 14 Pd   -0.10749    0.14608   -0.06400
 15 Pd   -0.03303   -0.23162   -0.15048
 16 Pd    0.21503    0.24446   -0.23212
 17 Pd    0.13024   -0.20640    0.06947
 18 Pd    0.08973    0.24742    0.17233
 19 Pd   -0.04666   -0.14709    0.18325
 20 Pd   -0.10978    0.19159    0.01999
 21 Pd   -0.01408   -0.04084   -0.07791
 22 Au   -0.00083    0.19448    0.56198
 23 Pd    0.12457    0.10485   -0.27869
 24 Au   -0.01699   -0.03736   -0.64515
 25 Pd    0.04175    0.19874    0.02697
 26 Pd   -0.12297    0.16546    0.00791
 27 Au   -0.40932    0.23223   -0.38270
 28 Pd    0.19690    0.31420    0.39248
 29 Pd    0.03589   -0.02427    0.03298
 30 Pd   -0.02862   -0.03755    0.19686
 31 Pd   -0.13750    0.13807   -0.25287
 32 Pd   -0.00700   -0.02176   -0.08008
 33 Au   -0.08555   -0.10339   -0.24262
 34 Pd    0.23420   -0.11915   -0.02427
 35 Au    0.01524    0.01895    0.61467
 36 Pd    0.02516   -0.26213    0.11061
 37 Pd   -0.09098   -0.11379   -0.40202
 38 Pd   -0.20849   -0.01640   -0.46081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304973    0.019227   10.112608    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071109    2.177009   10.097373    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.622240    4.020693   10.853883    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798052    1.805937   10.891820    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255991    3.649487   11.686583    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481648    1.469338   11.687080    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.959918    3.269117   12.546471    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170092    1.104759   12.520289    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704889    2.915216   13.375667    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902685    0.721875   13.355428    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384499    2.564326   14.174985    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581653    0.381027   14.165710    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065138    2.185281   14.998709    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284756    0.011866   14.998136    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781818    1.846450   15.797189    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584095    4.006892   15.788540    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506318    1.489920   16.599601    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292671    3.643045   16.629760    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186036    1.123848   17.459271    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967228    3.282608   17.460363    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884173    0.751896   18.263262    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688575    2.926864   18.253472    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587316    0.385816   19.136687    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394688    2.575065   19.052619    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.867612    4.392686   10.004498    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668317    6.614508   10.071710    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369934    6.244811   10.889030    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.033547    5.885120   11.669194    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.786416    5.526948   12.565937    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488404    5.126732   13.349212    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174200    4.759036   14.184825    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650392    6.608440   14.959076    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868611    4.394247   14.976355    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.373676    6.217926   15.779326    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097899    5.849982   16.620387    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.768251    5.497423   17.503506    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487331    5.102947   18.272324    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.167965    4.751412   19.040286    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.951046    6.959363   19.034407    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  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 07:55:51  -115.564569  -1.55
iter:   2 07:56:42  -131.580869  -1.62  -2.00
iter:   3 07:57:32  -114.385217  -2.15  -1.61
iter:   4 07:58:24  -113.089550  -2.48  -2.12
iter:   5 07:59:14  -112.958291  -3.24  -2.44
iter:   6 08:00:06  -112.950701c -3.32  -2.53
iter:   7 08:00:57  -112.845913c -3.54  -2.55
iter:   8 08:01:48  -112.818674c -3.73  -2.77
iter:   9 08:02:40  -112.815701c -4.23  -2.97
iter:  10 08:03:30  -112.811527c -4.64  -3.06
iter:  11 08:04:22  -112.812490c -4.59  -3.16
iter:  12 08:05:12  -112.811269c -4.89  -3.26
iter:  13 08:06:04  -112.810631c -5.33  -3.33
iter:  14 08:06:55  -112.810243c -5.27  -3.50
iter:  15 08:07:45  -112.810264c -5.32  -3.70
iter:  16 08:08:37  -112.810382c -5.68  -3.77
iter:  17 08:09:27  -112.810024c -6.17  -3.73
iter:  18 08:10:19  -112.809693c -6.32  -3.92
iter:  19 08:11:10  -112.809799c -6.33  -3.89
iter:  20 08:12:01  -112.809594c -6.47  -4.06c
iter:  21 08:12:51  -112.809561c -6.69  -4.19c
iter:  22 08:13:40  -112.809613c -6.99  -4.26c
iter:  23 08:14:21  -112.809586c -7.10  -4.18c
iter:  24 08:15:10  -112.809471c -7.16  -4.35c
iter:  25 08:16:00  -112.809620c -7.19  -4.35c
iter:  26 08:16:48  -112.809609c -7.29  -4.52c
iter:  27 08:17:39  -112.809625c -7.72c -4.76c

Converged after 27 iterations.

Dipole moment: (2.861845, 0.370981, -0.018048) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -196.295684
Potential:      +25.840161
External:        +0.000000
XC:             +61.774097
Entropy (-ST):   -2.246965
Local:           -3.004717
--------------------------
Free energy:   -113.933107
Extrapolated:  -112.809625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42618    1.51474
  0   293     -0.38541    1.34987
  0   294     -0.37233    1.29122
  0   295     -0.33842    1.12962

  1   292     -0.39207    1.37877
  1   293     -0.36087    1.23796
  1   294     -0.33194    1.09766
  1   295     -0.30258    0.95122


Fermi level: -0.31235

No gap

Forces in eV/Ang:
  0 Pd    0.17970    0.14359    0.16888
  1 Pd    0.05304   -0.03898    0.14688
  2 Au   -0.10154    0.00015   -0.17855
  3 Pd    0.05118    0.04428    0.05043
  4 Pd   -0.03421   -0.01997   -0.07260
  5 Pd   -0.08055    0.09575   -0.13119
  6 Au    0.05392    0.18870   -0.08527
  7 Pd   -0.09634   -0.02454    0.15094
  8 Pd    0.04295    0.01472   -0.07710
  9 Pd    0.04939   -0.01028    0.04920
 10 Pd    0.08639    0.01684   -0.07658
 11 Pd    0.03993    0.02730    0.01593
 12 Pd   -0.04490   -0.03573    0.06895
 13 Pd   -0.07611   -0.02121   -0.00352
 14 Pd   -0.07288    0.00771    0.05852
 15 Pd   -0.06998    0.05771    0.02784
 16 Pd   -0.01011   -0.08594    0.02336
 17 Pd    0.06395    0.03105   -0.07599
 18 Pd    0.11451    0.00819    0.12637
 19 Pd    0.06421   -0.01958    0.11377
 20 Pd    0.03968   -0.02283   -0.01859
 21 Pd    0.00668   -0.08397   -0.05796
 22 Au   -0.13510    0.07558    0.09008
 23 Pd    0.02928    0.02622   -0.12699
 24 Au    0.06583   -0.07473   -0.05093
 25 Pd    0.03172   -0.03464    0.08999
 26 Pd   -0.13250    0.06139   -0.00415
 27 Au   -0.05724   -0.20456   -0.03112
 28 Pd   -0.08400   -0.08832   -0.10290
 29 Pd    0.03383   -0.09141   -0.09657
 30 Pd    0.05142    0.00292   -0.04722
 31 Pd   -0.05347    0.00136    0.17314
 32 Pd    0.01133    0.02994    0.07620
 33 Au    0.00212    0.08162    0.20176
 34 Pd    0.02074    0.02585   -0.06818
 35 Au    0.13700   -0.01967    0.22777
 36 Pd    0.02442   -0.04340   -0.06277
 37 Pd   -0.04797   -0.04442   -0.24943
 38 Pd   -0.15644    0.02472   -0.23999

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331344    0.040061   10.142045    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076342    2.167594   10.120728    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618900    4.018508   10.825519    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805157    1.804874   10.898391    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246541    3.643878   11.673424    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471752    1.481125   11.667383    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.963225    3.283920   12.541437    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157508    1.103302   12.535931    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713274    2.913188   13.373907    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910067    0.718152   13.363254    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394846    2.566179   14.168602    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584837    0.387576   14.167654    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057841    2.178181   15.009917    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277312    0.012246   15.000975    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771011    1.850762   15.802332    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575368    4.007999   15.788163    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510227    1.485907   16.596795    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302998    3.641717   16.622762    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201154    1.130597   17.477680    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973425    3.276924   17.477598    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886098    0.753809   18.261620    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689003    2.916365   18.245056    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.571949    0.398976   19.160138    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400944    2.580510   19.031638    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.874691    4.383318    9.983539    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672903    6.615247   10.082567    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351990    6.255676   10.888745    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.017417    5.867344   11.656658    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.781505    5.524306   12.563479    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493090    5.115777   13.339017    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179368    4.758484   14.184091    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.641084    6.611843   14.972797    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869733    4.397137   14.983128    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.371904    6.224766   15.796539    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105763    5.850116   16.612070    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.784172    5.495634   17.543838    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490696    5.091851   18.267795    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160375    4.743690   19.002496    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.928371    6.961785   18.996306    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  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 08:18:53  -114.110796  -2.07
iter:   2 08:19:44  -126.793515  -1.79  -2.14
iter:   3 08:20:32  -114.196003  -2.31  -1.69
iter:   4 08:21:23  -112.998595  -2.81  -2.23
iter:   5 08:22:12  -112.921896  -3.40  -2.73
iter:   6 08:23:01  -112.912294c -4.16  -2.89
iter:   7 08:23:51  -112.905246c -4.56  -3.05
iter:   8 08:24:40  -112.901795c -4.40  -3.14
iter:   9 08:25:31  -112.901662c -4.89  -3.34
iter:  10 08:26:19  -112.900521c -5.26  -3.45
iter:  11 08:27:09  -112.900717c -5.36  -3.54
iter:  12 08:27:58  -112.900212c -5.25  -3.62
iter:  13 08:28:47  -112.900173c -5.77  -3.76
iter:  14 08:29:37  -112.900295c -6.14  -3.89
iter:  15 08:30:25  -112.900000c -6.02  -3.80
iter:  16 08:31:16  -112.899844c -6.20  -4.05c
iter:  17 08:31:55  -112.899937c -6.47  -4.11c
iter:  18 08:32:30  -112.899740c -6.67  -4.12c
iter:  19 08:33:05  -112.899820c -6.96  -4.29c
iter:  20 08:33:40  -112.899776c -6.87  -4.29c
iter:  21 08:34:15  -112.899754c -7.42c -4.41c

Converged after 21 iterations.

Dipole moment: (2.911737, -0.524262, 0.086943) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -196.025723
Potential:      +25.487292
External:        +0.000000
XC:             +61.750125
Entropy (-ST):   -2.232975
Local:           -2.994960
--------------------------
Free energy:   -114.016241
Extrapolated:  -112.899754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43219    1.49977
  0   293     -0.39388    1.34298
  0   294     -0.38101    1.28498
  0   295     -0.34729    1.12387

  1   292     -0.40169    1.37696
  1   293     -0.36805    1.22442
  1   294     -0.34218    1.09865
  1   295     -0.31114    0.94384


Fermi level: -0.32239

No gap

Forces in eV/Ang:
  0 Pd    0.08502    0.05267    0.06980
  1 Pd    0.08490    0.02990    0.07302
  2 Au   -0.09191    0.02950   -0.11483
  3 Pd   -0.00944    0.07016    0.01965
  4 Pd   -0.00327   -0.00252   -0.05307
  5 Pd   -0.01482   -0.03097   -0.04493
  6 Au    0.03985    0.04830    0.01143
  7 Pd   -0.00782   -0.00367    0.18918
  8 Pd   -0.00785    0.04882   -0.06383
  9 Pd   -0.05065    0.05416    0.07828
 10 Pd    0.00726    0.02809   -0.03461
 11 Pd    0.02890   -0.03177    0.01289
 12 Pd    0.03731    0.01484   -0.02810
 13 Pd   -0.03676   -0.04393   -0.02962
 14 Pd   -0.01182   -0.02630   -0.00308
 15 Pd    0.00629    0.05754   -0.00023
 16 Pd   -0.02117   -0.06356    0.03097
 17 Pd   -0.00905    0.02973   -0.16841
 18 Pd    0.06747   -0.03701    0.03275
 19 Pd    0.07529    0.05127    0.05731
 20 Pd    0.03539   -0.05164    0.04828
 21 Pd    0.02797   -0.04516   -0.01016
 22 Au   -0.11524    0.02877    0.02583
 23 Pd   -0.02394   -0.01768   -0.04330
 24 Au    0.02770   -0.03073   -0.00949
 25 Pd    0.01519   -0.03904    0.07523
 26 Pd   -0.02349    0.00417    0.00366
 27 Au   -0.04041   -0.07982   -0.03141
 28 Pd   -0.05492   -0.06797   -0.07759
 29 Pd    0.01224   -0.00612   -0.00056
 30 Pd   -0.00872    0.02861   -0.04615
 31 Pd   -0.00632   -0.07393    0.10440
 32 Pd    0.01597    0.00352    0.07747
 33 Au    0.02217    0.01998    0.04490
 34 Pd    0.00873    0.03224   -0.07715
 35 Au    0.04445   -0.02689    0.10235
 36 Pd    0.01782    0.00557   -0.04046
 37 Pd   -0.01071    0.01766   -0.09858
 38 Pd   -0.11017    0.02330   -0.06965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357902    0.058547   10.170059    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091376    2.165999   10.144832    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608409    4.021110   10.791985    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806810    1.811817   10.904318    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239118    3.639353   11.657104    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465601    1.480521   11.650346    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.968883    3.292083   12.544857    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151013    1.103139   12.570905    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717123    2.917971   13.367699    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905407    0.724041   13.380127    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399765    2.571332   14.162457    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589670    0.386879   14.170485    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060058    2.176212   15.011283    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269707    0.007103   14.999279    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763830    1.850223   15.802469    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573025    4.014030   15.785578    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511505    1.478154   16.597201    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306980    3.642816   16.594084    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218546    1.130734   17.491800    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986993    3.281082   17.495525    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890739    0.749081   18.269298    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693486    2.904911   18.239400    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.548103    0.411094   19.181049    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.401076    2.581084   19.013243    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.881247    4.374646    9.964767    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677550    6.612311   10.098829    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.340330    6.262560   10.889378    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.998967    5.852260   11.641275    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774106    5.517403   12.556326    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497194    5.110822   13.336141    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179162    4.762374   14.179484    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.634806    6.603093   14.990246    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872595    4.398301   14.996702    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.373571    6.228590   15.805567    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113524    5.853507   16.596365    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.796863    5.490963   17.583596    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.495108    5.084925   18.261492    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154689    4.742230   18.967608    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.899627    6.966117   18.965097    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  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 08:35:11  -113.204978  -2.08
iter:   2 08:35:44  -116.466750  -2.47  -2.51
iter:   3 08:36:19  -113.040318  -2.86  -1.96
iter:   4 08:36:54  -112.972740  -3.50  -2.71
iter:   5 08:37:28  -112.959269c -4.13  -2.91
iter:   6 08:38:04  -112.956433c -4.38  -3.04
iter:   7 08:38:38  -112.952843c -4.38  -3.11
iter:   8 08:39:14  -112.952640c -4.63  -3.32
iter:   9 08:39:49  -112.955339c -5.05  -3.45
iter:  10 08:40:24  -112.951238c -5.20  -3.35
iter:  11 08:41:00  -112.951062c -5.21  -3.61
iter:  12 08:41:35  -112.950756c -5.70  -3.74
iter:  13 08:42:11  -112.950680c -5.87  -3.81
iter:  14 08:42:46  -112.950477c -5.97  -3.91
iter:  15 08:43:22  -112.950511c -6.04  -4.08c
iter:  16 08:43:56  -112.950367c -6.54  -4.10c
iter:  17 08:44:32  -112.950404c -6.69  -4.05c
iter:  18 08:45:07  -112.950421c -6.71  -4.26c
iter:  19 08:45:43  -112.950455c -7.12  -4.30c
iter:  20 08:46:19  -112.950490c -7.10  -4.39c
iter:  21 08:46:54  -112.950513c -7.36  -4.55c
iter:  22 08:47:29  -112.950469c -7.28  -4.61c
iter:  23 08:48:04  -112.950516c -7.84c -4.59c

Converged after 23 iterations.

Dipole moment: (2.604813, -1.144477, 0.158194) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -195.646694
Potential:      +25.099413
External:        +0.000000
XC:             +61.679350
Entropy (-ST):   -2.216806
Local:           -2.974182
--------------------------
Free energy:   -114.058919
Extrapolated:  -112.950516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43831    1.48213
  0   293     -0.40301    1.33571
  0   294     -0.38990    1.27631
  0   295     -0.35628    1.11508

  1   292     -0.40709    1.35370
  1   293     -0.37648    1.21328
  1   294     -0.35282    1.09800
  1   295     -0.32084    0.93846


Fermi level: -0.33316

No gap

Forces in eV/Ang:
  0 Pd    0.02604    0.00294    0.01222
  1 Pd    0.05449    0.04012    0.03108
  2 Au    0.01915   -0.00987   -0.01038
  3 Pd   -0.00495    0.02644    0.01206
  4 Pd   -0.03115   -0.02272   -0.02981
  5 Pd    0.01299   -0.00933    0.01611
  6 Au   -0.00398    0.02476    0.04401
  7 Pd    0.01524    0.00070    0.05555
  8 Pd    0.00846    0.02815   -0.03510
  9 Pd   -0.02556    0.00084    0.03970
 10 Pd   -0.06429   -0.00245   -0.02540
 11 Pd   -0.01203    0.00519   -0.02675
 12 Pd    0.03994    0.01609    0.03738
 13 Pd    0.02704   -0.02165   -0.01188
 14 Pd    0.03883   -0.03144    0.00740
 15 Pd    0.01646   -0.01270    0.00295
 16 Pd   -0.00382   -0.00995    0.01061
 17 Pd   -0.00396   -0.02945   -0.06366
 18 Pd    0.03385    0.00709   -0.06181
 19 Pd    0.01954    0.02365   -0.00082
 20 Pd   -0.00404   -0.02725    0.06034
 21 Pd    0.02151    0.00776    0.00743
 22 Au   -0.05896   -0.02538   -0.00494
 23 Pd   -0.02142   -0.01613   -0.02870
 24 Au   -0.02459    0.02270    0.01185
 25 Pd    0.00540    0.00946    0.05844
 26 Pd   -0.01176   -0.01416    0.02067
 27 Au    0.02788   -0.01732   -0.02271
 28 Pd   -0.01191   -0.03123   -0.01241
 29 Pd   -0.03804    0.03459   -0.03441
 30 Pd    0.00401    0.00959   -0.07465
 31 Pd   -0.00615   -0.05513    0.03199
 32 Pd    0.01547   -0.01419    0.02886
 33 Au    0.01962    0.02005   -0.01947
 34 Pd   -0.00381    0.01850   -0.03327
 35 Au   -0.03171   -0.00228    0.02189
 36 Pd    0.01574    0.01230   -0.01119
 37 Pd   -0.00495    0.03187   -0.02600
 38 Pd   -0.05223    0.01093    0.04704

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369408    0.064895   10.180714    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101676    2.169492   10.156262    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.609118    4.019970   10.780772    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807302    1.815957   10.907712    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232358    3.634775   11.648481    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465032    1.480455   11.646798    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.969580    3.297777   12.550978    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150330    1.103153   12.586162    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720041    2.921999   13.362386    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902118    0.724719   13.389384    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393587    2.572192   14.157579    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589281    0.388317   14.167824    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064684    2.176948   15.017679    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271039    0.003603   14.997966    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766131    1.846800   15.803835    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573746    4.013270   15.785150    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512036    1.475431   16.597939    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308500    3.638774   16.579874    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227873    1.132776   17.488779    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992631    3.284070   17.500913    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891113    0.745228   18.278340    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697108    2.902577   18.238282    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.534467    0.411849   19.187780    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.399215    2.579867   19.003461    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880050    4.374871    9.959428    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679664    6.613379   10.110536    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.334583    6.263455   10.892120    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.996633    5.845795   11.633490    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771026    5.512392   12.553822    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493667    5.113144   13.330248    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180095    4.764225   14.169361    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.631644    6.594965   14.998596    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875218    4.396965   15.003525    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.376065    6.232377   15.806101    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115732    5.856320   16.588230    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.796875    5.489628   17.599147    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.498343    5.083589   18.258599    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152047    4.745040   18.953103    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.884810    6.968555   18.960475    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  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 08:48:57  -113.063170  -2.71
iter:   2 08:49:32  -114.773488  -2.85  -2.71
iter:   3 08:50:07  -112.971375  -3.23  -2.09
iter:   4 08:50:42  -112.970294  -4.11  -3.18
iter:   5 08:51:17  -112.966044c -4.73  -3.19
iter:   6 08:51:52  -112.964285c -4.98  -3.34
iter:   7 08:52:28  -112.963634c -5.00  -3.47
iter:   8 08:53:03  -112.963721c -5.27  -3.64
iter:   9 08:53:38  -112.963840c -5.72  -3.77
iter:  10 08:54:14  -112.963990c -5.85  -3.77
iter:  11 08:54:48  -112.963562c -5.60  -3.68
iter:  12 08:55:24  -112.963285c -6.26  -4.03c
iter:  13 08:55:58  -112.963221c -6.51  -4.12c
iter:  14 08:56:34  -112.963137c -6.57  -4.25c
iter:  15 08:57:10  -112.963097c -6.87  -4.42c
iter:  16 08:57:45  -112.963048c -6.94  -4.45c
iter:  17 08:58:21  -112.963101c -7.27  -4.29c
iter:  18 08:58:56  -112.963079c -7.51c -4.57c

Converged after 18 iterations.

Dipole moment: (2.555629, -1.337963, 0.180089) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -194.689723
Potential:      +24.238688
External:        +0.000000
XC:             +61.561087
Entropy (-ST):   -2.211581
Local:           -2.967341
--------------------------
Free energy:   -114.068869
Extrapolated:  -112.963079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43898    1.47406
  0   293     -0.40604    1.33690
  0   294     -0.39165    1.27167
  0   295     -0.35843    1.11206

  1   292     -0.40837    1.34717
  1   293     -0.37813    1.20794
  1   294     -0.35554    1.09779
  1   295     -0.32459    0.94339


Fermi level: -0.33592

No gap

Forces in eV/Ang:
  0 Pd    0.00999    0.00651   -0.00943
  1 Pd    0.02481    0.02404    0.02266
  2 Au    0.00070   -0.00973    0.00751
  3 Pd   -0.00209    0.01390    0.02815
  4 Pd    0.00413   -0.01730   -0.00588
  5 Pd    0.01600   -0.03108    0.02134
  6 Au   -0.00562   -0.02274    0.03362
  7 Pd    0.02218    0.01715    0.00770
  8 Pd   -0.01667    0.00938   -0.01768
  9 Pd   -0.01718    0.01673    0.02277
 10 Pd   -0.02483   -0.00167   -0.01226
 11 Pd   -0.00196   -0.00288   -0.03091
 12 Pd    0.02645    0.01034    0.00894
 13 Pd    0.01738   -0.00149   -0.01521
 14 Pd    0.03001   -0.01949    0.01456
 15 Pd    0.01830   -0.00726    0.00606
 16 Pd    0.00652   -0.00677   -0.00364
 17 Pd   -0.00508    0.00233   -0.02833
 18 Pd   -0.00936   -0.01411   -0.02447
 19 Pd    0.00832    0.00853   -0.01104
 20 Pd   -0.02151   -0.01004    0.02601
 21 Pd    0.00815    0.01261    0.00162
 22 Au   -0.00989   -0.02016   -0.01446
 23 Pd   -0.00802   -0.01945   -0.02699
 24 Au   -0.00705    0.02995    0.02539
 25 Pd   -0.00285    0.01786    0.04073
 26 Pd    0.01320   -0.00350    0.01888
 27 Au    0.01265    0.01870   -0.01271
 28 Pd    0.00332   -0.01426    0.00011
 29 Pd   -0.02279    0.02566   -0.00873
 30 Pd   -0.02753    0.00306   -0.04101
 31 Pd    0.01584   -0.03228    0.01765
 32 Pd    0.01417   -0.02318    0.01828
 33 Au    0.00806   -0.01830   -0.03868
 34 Pd   -0.00854    0.01121   -0.00660
 35 Au   -0.04292    0.01528   -0.00409
 36 Pd   -0.00056    0.00024   -0.02129
 37 Pd   -0.00207    0.01692   -0.01347
 38 Pd   -0.02407    0.01145    0.02461

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.991    15.991   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     68.472    68.472   1.3% ||
Hamiltonian:                                10.726     0.073   0.0% |
 Atomic:                                     1.726     1.004   0.0% |
  XC Correction:                             0.723     0.723   0.0% |
 Calculate atomic Hamiltonians:              5.456     5.456   0.1% |
 Communicate:                                0.044     0.044   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 3.375     3.375   0.1% |
LCAO initialization:                        71.217     0.380   0.0% |
 LCAO eigensolver:                           6.724     0.002   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 2.579     2.579   0.0% |
  Orbital Layouts:                           0.278     0.278   0.0% |
  Potential matrix:                          3.784     3.784   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              62.355    62.355   1.2% |
 Set positions (LCAO WFS):                   1.757     0.922   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.556     0.556   0.0% |
  ST tci:                                    0.215     0.215   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.374     0.374   0.0% |
Redistribute:                                0.362     0.362   0.0% |
SCF-cycle:                                5183.050   195.492   3.6% ||
 Davidson:                                4332.307   879.752  16.4% |------|
  Apply H:                                 443.764   434.342   8.1% |--|
   HMM T:                                    9.422     9.422   0.2% |
  Subspace diag:                           726.230     0.035   0.0% |
   calc_h_matrix:                          532.465   110.210   2.0% ||
    Apply H:                               422.254   412.668   7.7% |--|
     HMM T:                                  9.586     9.586   0.2% |
   diagonalize:                             16.508    16.508   0.3% |
   rotate_psi:                             177.222   177.222   3.3% ||
  calc. matrices:                         1558.350   694.749  12.9% |----|
   Apply H:                                863.601   844.606  15.7% |-----|
    HMM T:                                  18.995    18.995   0.4% |
  diagonalize:                             420.986   420.986   7.8% |--|
  rotate_psi:                              303.225   303.225   5.6% |-|
 Density:                                  394.265     0.007   0.0% |
  Atomic density matrices:                   1.331     1.331   0.0% |
  Mix:                                     163.007   163.007   3.0% ||
  Multipole moments:                         0.086     0.086   0.0% |
  Pseudo density:                          229.834   229.827   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              246.585     1.646   0.0% |
  Atomic:                                   39.285    22.353   0.4% |
   XC Correction:                           16.932    16.932   0.3% |
  Calculate atomic Hamiltonians:           127.009   127.009   2.4% ||
  Communicate:                               3.564     3.564   0.1% |
  Poisson:                                   0.883     0.883   0.0% |
  XC 3D grid:                               74.198    74.198   1.4% ||
 Orthonormalize:                            14.401     0.002   0.0% |
  calc_s_matrix:                             2.119     2.119   0.0% |
  inverse-cholesky:                          0.215     0.215   0.0% |
  projections:                               8.250     8.250   0.2% |
  rotate_psi_s:                              3.814     3.814   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.869    28.869   0.5% |
-------------------------------------------------------------------
Total:                                              5379.062 100.0%

Memory usage: 924.70 MiB
Date: Mon Mar 27 08:59:07 2023
