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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 02:48:02 2023
Arch:   x86_64
Pid:    97481
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: -7870601.771367

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: 174.50 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PAu             Pd             
           Pd             Pd                   
                   AAu    Au                   
              Pd    Pd       Pd    Pd          
              Pd      Au     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:49:50  -139.955207
iter:   2 02:50:34  -130.917838  -1.37  -1.21
iter:   3 02:51:14  -147.903861  -1.22  -1.27
iter:   4 02:51:56  -126.806578  -1.10  -1.22
iter:   5 02:52:36  -117.479558  -0.78  -1.38
iter:   6 02:53:18  -111.318780  -1.78  -1.76
iter:   7 02:54:00  -110.101137  -2.35  -1.81
iter:   8 02:54:41  -109.904554  -2.10  -1.87
iter:   9 02:55:21  -110.184316c -2.32  -1.93
iter:  10 02:56:03  -108.680982  -2.63  -1.95
iter:  11 02:56:45  -108.609432  -3.08  -2.11
iter:  12 02:57:27  -108.557419c -2.88  -2.15
iter:  13 02:58:09  -108.542384c -3.25  -2.22
iter:  14 02:58:51  -108.613106c -3.16  -2.29
iter:  15 02:59:34  -108.375147c -3.08  -2.36
iter:  16 03:00:15  -108.352716c -3.64  -2.69
iter:  17 03:00:58  -108.345156c -4.00  -2.86
iter:  18 03:01:42  -108.337063c -4.20  -3.01
iter:  19 03:02:23  -108.335990c -4.20  -3.02
iter:  20 03:03:05  -108.335530c -4.81  -3.15
iter:  21 03:03:47  -108.337212c -4.94  -3.20
iter:  22 03:04:30  -108.335578c -5.10  -3.25
iter:  23 03:05:11  -108.335150c -5.61  -3.38
iter:  24 03:05:54  -108.335267c -5.16  -3.59
iter:  25 03:06:35  -108.334998c -6.33  -3.87
iter:  26 03:07:18  -108.335151c -6.51  -3.97
iter:  27 03:08:02  -108.335205c -6.15  -3.99
iter:  28 03:08:44  -108.335405c -6.77  -4.13c
iter:  29 03:09:26  -108.335304c -7.27  -4.14c
iter:  30 03:10:08  -108.335303c -6.96  -4.31c
iter:  31 03:10:50  -108.335305c -7.14  -4.44c
iter:  32 03:11:33  -108.335245c -7.42c -4.51c

Converged after 32 iterations.

Dipole moment: (1.267618, 1.382155, -0.157801) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -173.525946
Potential:      +12.586737
External:        +0.000000
XC:             +56.625728
Entropy (-ST):   -2.138580
Local:           -2.952475
--------------------------
Free energy:   -109.404535
Extrapolated:  -108.335245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.50173    1.49975
  0   285     -0.44964    1.28078
  0   286     -0.43246    1.19989
  0   287     -0.41635    1.12147

  1   284     -0.47216    1.38091
  1   285     -0.46391    1.34512
  1   286     -0.43771    1.22496
  1   287     -0.40792    1.07977


Fermi level: -0.39193

No gap

Forces in eV/Ang:
  0 Pd    0.27884    0.09477    0.60499
  1 Pd    0.06547   -0.11102    0.32732
  2 Pd   -0.13569   -0.10125   -0.08402
  3 Pd    0.03401    0.13586   -0.05041
  4 Pd    0.00871   -0.12757   -0.48145
  5 Pd    0.00450    0.01929   -0.36824
  6 Au    0.02284    0.10885   -0.30837
  7 Pd   -0.15870   -0.25525   -0.36650
  8 Pd   -0.07694   -0.14946    0.01167
  9 Pd    0.05582    0.08042   -0.09178
 10 Au   -0.08535   -0.08705   -0.15055
 11 Pd    0.04368    0.00974    0.05581
 12 Au    0.08270    0.08794    0.15318
 13 Pd   -0.10445   -0.35940   -0.05233
 14 Pd    0.07412    0.17884    0.00561
 15 Pd   -0.18303    0.03905    0.21711
 16 Au   -0.03297   -0.10974    0.31689
 17 Pd    0.15246    0.25456    0.37642
 18 Pd    0.05057   -0.00444    0.52725
 19 Pd    0.08262    0.08926    0.36283
 20 Pd    0.04386   -0.01087    0.06431
 21 Pd   -0.08986   -0.02270   -0.00418
 22 Pd   -0.02954   -0.05748   -0.14013
 23 Pd   -0.05969    0.10316   -0.33023
 24 Pd    0.03246    0.06048    0.14454
 25 Pd   -0.16715   -0.00947    0.03299
 26 Au    0.13009    0.00871   -0.64136
 27 Pd   -0.03358    0.02511   -0.29483
 28 Pd   -0.15440    0.05253   -0.19280
 29 Au    0.01459   -0.03833    0.02320
 30 Pd    0.12441    0.34843    0.07587
 31 Au   -0.09964   -0.09398    0.22342
 32 Pd    0.02698    0.08482    0.12753
 33 Pd    0.12918   -0.05559    0.20503
 34 Pd    0.15639   -0.05248    0.32536
 35 Pd    0.00548   -0.07890    0.09747
 36 Pd    0.04270    0.03317   -0.09510
 37 Pd   -0.25226   -0.08813   -0.61398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307533    0.009477   10.129513    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081028    2.187110   10.101746    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573831    4.019930   10.879837    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795969    1.845430   10.883198    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280520    3.650930   11.659320    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485266    1.467404   11.670640    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.974182    3.308203   12.495852    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161195    1.073581   12.490039    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682289    2.916004   13.347082    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900733    0.740780   13.336737    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373697    2.555876   14.150085    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591768    0.367342   14.170721    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.082751    2.207006   14.999683    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269204   -0.035940   14.979133    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799979    1.849728   15.804152    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569097    4.033961   15.825301    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.481520    1.454500   16.654505    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294895    3.689142   16.660458    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182122    1.098662   17.494766    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980160    3.306244   17.478324    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899537    0.731650   18.267697    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680998    2.928679   18.260848    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584446    0.360621   19.066479    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376264    2.574897   19.047469    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872560    4.402472   10.083468    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647432    6.593689   10.072313    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.395242    6.229138   10.824103    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.071123    5.864410   11.677981    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751290    5.500783   12.507410    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.486275    5.125328   13.348235    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189506    4.797636   14.172728    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.654183    6.585238   15.006708    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872012    4.404906   14.997119    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395150    6.222709   15.824094    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090120    5.856650   16.655352    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.767278    5.487640   17.451788    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489086    5.132478   18.251757    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151839    4.753979   19.019093    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:12:23  -117.057635  -1.35
iter:   2 03:12:53  -131.272400  -1.27  -1.75
iter:   3 03:13:24  -114.972945  -1.59  -1.57
iter:   4 03:13:55  -109.690072  -2.41  -1.86
iter:   5 03:14:25  -108.923314  -2.68  -2.26
iter:   6 03:14:56  -108.736396  -3.43  -2.39
iter:   7 03:15:27  -108.687651c -3.22  -2.53
iter:   8 03:15:58  -108.625022c -3.87  -2.59
iter:   9 03:16:28  -108.602545c -3.73  -2.76
iter:  10 03:16:59  -108.596908c -4.11  -2.94
iter:  11 03:17:29  -108.596494c -4.78  -3.08
iter:  12 03:18:00  -108.594357c -4.68  -3.14
iter:  13 03:18:31  -108.594016c -4.65  -3.22
iter:  14 03:19:01  -108.593503c -5.17  -3.42
iter:  15 03:19:32  -108.593554c -5.32  -3.51
iter:  16 03:20:03  -108.594387c -5.50  -3.60
iter:  17 03:20:33  -108.592788c -5.37  -3.42
iter:  18 03:21:04  -108.592779c -5.87  -3.80
iter:  19 03:21:34  -108.592805c -6.17  -3.88
iter:  20 03:22:05  -108.592627c -6.22  -3.99
iter:  21 03:22:35  -108.592722c -6.68  -4.11c
iter:  22 03:23:06  -108.592770c -6.70  -4.17c
iter:  23 03:23:36  -108.592582c -6.81  -4.09c
iter:  24 03:24:07  -108.592640c -6.85  -4.13c
iter:  25 03:24:37  -108.592671c -6.86  -4.47c
iter:  26 03:25:08  -108.592680c -7.24  -4.78c
iter:  27 03:25:38  -108.592703c -7.61c -4.91c

Converged after 27 iterations.

Dipole moment: (2.813747, 2.359779, -0.269319) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -175.826286
Potential:      +14.349601
External:        +0.000000
XC:             +56.904819
Entropy (-ST):   -2.136011
Local:           -2.952831
--------------------------
Free energy:   -109.660709
Extrapolated:  -108.592703

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.49913    1.46214
  0   285     -0.46433    1.31496
  0   286     -0.44514    1.22613
  0   287     -0.42606    1.13387

  1   284     -0.48225    1.39326
  1   285     -0.46449    1.31567
  1   286     -0.44619    1.23110
  1   287     -0.41050    1.05681


Fermi level: -0.39912

No gap

Forces in eV/Ang:
  0 Pd    0.11752    0.02438    0.16452
  1 Pd    0.07761   -0.06265    0.04748
  2 Pd   -0.01254    0.00943   -0.02981
  3 Pd    0.05277    0.01862   -0.08250
  4 Pd   -0.06508    0.00917   -0.24824
  5 Pd   -0.07815    0.04297   -0.23386
  6 Au   -0.12751    0.03050    0.14553
  7 Pd   -0.03193    0.04923    0.16729
  8 Pd   -0.02774   -0.00369    0.00268
  9 Pd    0.00812   -0.04232   -0.01055
 10 Au    0.11472   -0.00849    0.04891
 11 Pd   -0.04322   -0.02616   -0.07072
 12 Au   -0.10909    0.00450    0.01633
 13 Pd    0.01751    0.02349    0.04079
 14 Pd   -0.00877   -0.00874    0.01944
 15 Pd    0.04708   -0.05468    0.04922
 16 Au    0.14415   -0.00879   -0.09163
 17 Pd    0.03544   -0.05872   -0.14744
 18 Pd    0.05366    0.00897    0.28265
 19 Pd    0.09419   -0.03003    0.24377
 20 Pd    0.01604    0.00838    0.05623
 21 Pd   -0.08832   -0.00296    0.08179
 22 Pd   -0.04208   -0.00148    0.04044
 23 Pd   -0.07962    0.06152   -0.06889
 24 Pd    0.03143    0.00195   -0.06087
 25 Pd    0.09057   -0.04894   -0.00629
 26 Au    0.00012   -0.04217   -0.32312
 27 Pd   -0.22174   -0.04083   -0.12431
 28 Pd    0.03740    0.04076    0.03679
 29 Au    0.02696    0.02937   -0.10763
 30 Pd    0.00147   -0.01696   -0.02628
 31 Au    0.00021    0.08004    0.00972
 32 Pd   -0.02829   -0.03635    0.01519
 33 Pd   -0.00191   -0.02610   -0.00236
 34 Pd    0.21934    0.05895    0.15480
 35 Pd    0.00698   -0.02036    0.18978
 36 Pd   -0.10394    0.05808    0.00919
 37 Pd   -0.12757   -0.01795   -0.18123

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330325    0.015272   10.167619    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092651    2.176046   10.117155    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568338    4.018187   10.873671    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803568    1.851689   10.871396    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272612    3.648395   11.614285    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475597    1.473349   11.630679    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.958853    3.315172   12.505192    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152607    1.072380   12.500429    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676588    2.911224   13.347755    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903364    0.737796   13.332763    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.385617    2.552296   14.151869    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587611    0.364344   14.163465    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071461    2.210110   15.006156    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268382   -0.043376   14.982736    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801021    1.853799   15.806752    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569713    4.028232   15.837745    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498643    1.450228   16.652169    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303743    3.689133   16.652844    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190312    1.099658   17.545439    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994358    3.305057   17.519373    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902815    0.732387   18.276606    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667328    2.927652   18.270983    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578316    0.358775   19.067502    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364555    2.585591   19.029291    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877439    4.404464   10.080011    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.653960    6.587280   10.072478    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.399014    6.224102   10.765060    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.042349    5.860016   11.653877    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751521    5.507412   12.506453    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.490077    5.127904   13.335410    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193284    4.805574   14.171624    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651331    6.592559   15.014380    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869245    4.402797   15.002707    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398642    6.217830   15.829721    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122141    5.862526   16.684160    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768311    5.482807   17.478401    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477287    5.140719   18.250162    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128556    4.749182   18.978632    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:26:25  -111.285714  -1.76
iter:   2 03:26:55  -117.700158  -1.75  -1.99
iter:   3 03:27:26  -110.997177  -2.09  -1.79
iter:   4 03:27:57  -108.879536  -2.93  -2.09
iter:   5 03:28:27  -108.760734  -3.28  -2.61
iter:   6 03:28:58  -108.714876c -3.87  -2.70
iter:   7 03:29:38  -108.706755c -4.10  -2.95
iter:   8 03:30:23  -108.704013c -4.19  -3.07
iter:   9 03:31:07  -108.705031c -4.79  -3.18
iter:  10 03:31:50  -108.702555c -5.09  -3.18
iter:  11 03:32:34  -108.700399c -4.88  -3.25
iter:  12 03:33:17  -108.700037c -4.99  -3.50
iter:  13 03:34:01  -108.699988c -5.41  -3.58
iter:  14 03:34:44  -108.699453c -5.81  -3.74
iter:  15 03:35:28  -108.699525c -5.72  -3.82
iter:  16 03:36:12  -108.700314c -5.80  -3.85
iter:  17 03:36:55  -108.699370c -6.14  -3.68
iter:  18 03:37:40  -108.699381c -6.61  -4.08c
iter:  19 03:38:23  -108.699221c -6.20  -4.14c
iter:  20 03:39:07  -108.699282c -6.87  -4.32c
iter:  21 03:39:51  -108.699267c -7.13  -4.40c
iter:  22 03:40:35  -108.699312c -6.84  -4.45c
iter:  23 03:41:19  -108.699425c -7.12  -4.44c
iter:  24 03:42:02  -108.699361c -7.63c -4.41c

Converged after 24 iterations.

Dipole moment: (2.720666, 2.259352, -0.255963) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -179.969066
Potential:      +17.726103
External:        +0.000000
XC:             +57.560626
Entropy (-ST):   -2.116673
Local:           -2.958688
--------------------------
Free energy:   -109.757697
Extrapolated:  -108.699361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.50848    1.45100
  0   285     -0.48301    1.34397
  0   286     -0.45885    1.23342
  0   287     -0.43933    1.13927

  1   284     -0.49600    1.39992
  1   285     -0.47334    1.30067
  1   286     -0.45955    1.23674
  1   287     -0.41687    1.02789


Fermi level: -0.41129

No gap

Forces in eV/Ang:
  0 Pd    0.04997   -0.00708   -0.03736
  1 Pd    0.09001   -0.02875   -0.00196
  2 Pd    0.01197    0.04268   -0.02326
  3 Pd   -0.02361    0.01356   -0.02042
  4 Pd   -0.08855   -0.00615   -0.10611
  5 Pd   -0.04119    0.04434   -0.05841
  6 Au   -0.03228    0.01797    0.07742
  7 Pd   -0.00167    0.07772    0.21700
  8 Pd    0.03689    0.04377   -0.00468
  9 Pd    0.00565   -0.01525   -0.02874
 10 Au   -0.04815    0.05859   -0.10055
 11 Pd   -0.01629    0.00840   -0.11983
 12 Au    0.02479   -0.04572    0.11614
 13 Pd    0.02142    0.03558    0.04213
 14 Pd   -0.01871   -0.05156    0.02767
 15 Pd    0.04618   -0.00716   -0.04536
 16 Au    0.02775   -0.04726   -0.08659
 17 Pd    0.02105   -0.06053   -0.20564
 18 Pd    0.08326    0.03383    0.13886
 19 Pd    0.01424   -0.06230    0.07837
 20 Pd    0.00331   -0.00724    0.04691
 21 Pd    0.01597   -0.03713    0.05698
 22 Pd   -0.01590    0.04248    0.00770
 23 Pd   -0.09853    0.04595    0.02003
 24 Pd   -0.00285   -0.03423    0.00255
 25 Pd    0.11657   -0.01950    0.00440
 26 Au   -0.04608   -0.02075   -0.16885
 27 Pd   -0.12349   -0.04083   -0.00059
 28 Pd   -0.01757   -0.01297    0.04911
 29 Au    0.02800   -0.02629   -0.07609
 30 Pd   -0.04301   -0.02767   -0.02012
 31 Au    0.01195    0.01372    0.03400
 32 Pd    0.00975   -0.03019    0.06325
 33 Pd    0.02069    0.00463   -0.05255
 34 Pd    0.10860    0.06321    0.01256
 35 Pd    0.04539    0.00704    0.10485
 36 Pd   -0.10025    0.02269    0.01820
 37 Pd   -0.07641    0.01367    0.04288

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352290    0.018218   10.188079    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112479    2.165159   10.129126    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565468    4.022239   10.866028    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803400    1.858864   10.862735    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255880    3.643954   11.571097    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465560    1.482943   11.599139    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948441    3.322775   12.514804    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145969    1.079105   12.531225    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678714    2.913347   13.347504    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906347    0.735860   13.324935    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380868    2.558434   14.133770    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584342    0.364723   14.142994    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072724    2.205833   15.029877    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269377   -0.047685   14.989686    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799936    1.850762   15.812194    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573592    4.025713   15.839600    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.508822    1.439022   16.643931    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313401    3.684640   16.625076    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207488    1.105264   17.596807    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003589    3.296578   17.554355    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905439    0.731313   18.288612    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662901    2.920980   18.283684    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572918    0.363620   19.066334    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343470    2.598889   19.019057    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879474    4.401029   10.081957    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671447    6.581607   10.073883    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.395765    6.219110   10.703566    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011410    5.852434   11.638863    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745800    5.508913   12.510006    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.496202    5.123988   13.319064    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190406    4.811099   14.169542    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650166    6.595626   15.027031    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870265    4.398930   15.017274    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.405762    6.215618   15.827633    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.154390    5.873643   16.703436    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775943    5.480531   17.506856    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.457917    5.148052   18.250543    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.102774    4.747779   18.957972    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:43:08  -110.209639  -1.82
iter:   2 03:43:51  -109.318027  -2.14  -2.11
iter:   3 03:44:36  -108.890530  -3.00  -2.38
iter:   4 03:45:19  -109.131674  -3.36  -2.57
iter:   5 03:46:03  -108.784432  -3.68  -2.37
iter:   6 03:46:46  -108.771854  -4.00  -2.89
iter:   7 03:47:31  -108.766804c -4.22  -3.02
iter:   8 03:48:14  -108.764819c -4.46  -3.15
iter:   9 03:48:58  -108.766361c -4.86  -3.26
iter:  10 03:49:41  -108.772757c -4.81  -3.33
iter:  11 03:50:24  -108.763699c -4.92  -3.11
iter:  12 03:51:09  -108.762857c -5.23  -3.44
iter:  13 03:51:53  -108.762480c -5.70  -3.68
iter:  14 03:52:37  -108.762172c -5.72  -3.77
iter:  15 03:53:20  -108.762082c -5.67  -3.92
iter:  16 03:54:02  -108.761859c -6.22  -4.07c
iter:  17 03:54:46  -108.762116c -6.48  -4.06c
iter:  18 03:55:29  -108.762107c -6.79  -4.07c
iter:  19 03:56:13  -108.762048c -6.75  -4.20c
iter:  20 03:56:54  -108.762065c -6.64  -4.28c
iter:  21 03:57:38  -108.762066c -7.18  -4.43c
iter:  22 03:58:21  -108.762111c -7.12  -4.53c
iter:  23 03:59:04  -108.762091c -7.49c -4.79c

Converged after 23 iterations.

Dipole moment: (2.167455, 2.222534, -0.250402) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -184.133016
Potential:      +21.135272
External:        +0.000000
XC:             +58.241236
Entropy (-ST):   -2.093478
Local:           -2.958845
--------------------------
Free energy:   -109.808830
Extrapolated:  -108.762091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.52401    1.45837
  0   285     -0.50282    1.37077
  0   286     -0.47408    1.24077
  0   287     -0.45148    1.13180

  1   284     -0.50940    1.39877
  1   285     -0.48849    1.30738
  1   286     -0.47378    1.23937
  1   287     -0.42545    1.00242


Fermi level: -0.42496

No gap

Forces in eV/Ang:
  0 Pd    0.02971   -0.00688   -0.04854
  1 Pd    0.03071   -0.01820    0.00117
  2 Pd   -0.00605    0.04077   -0.03716
  3 Pd   -0.02426    0.00674    0.02560
  4 Pd   -0.00771   -0.02202   -0.02826
  5 Pd    0.00396   -0.03259    0.01374
  6 Au   -0.01677   -0.01216    0.08174
  7 Pd    0.02460    0.02371    0.07139
  8 Pd   -0.03156    0.04936   -0.01221
  9 Pd   -0.00196   -0.00637    0.00766
 10 Au   -0.01761    0.00830   -0.04710
 11 Pd   -0.01034    0.00714   -0.10342
 12 Au    0.03078   -0.03565    0.03704
 13 Pd    0.00143    0.04774    0.02222
 14 Pd    0.03550   -0.05650    0.00656
 15 Pd    0.03326   -0.00760   -0.04304
 16 Au    0.01110    0.01001   -0.08280
 17 Pd   -0.03204   -0.01835   -0.05830
 18 Pd    0.00547    0.05397    0.03925
 19 Pd   -0.04191    0.00571   -0.00269
 20 Pd    0.02043   -0.01732    0.04461
 21 Pd    0.05715   -0.02677   -0.00635
 22 Pd    0.00888    0.01671   -0.01008
 23 Pd   -0.05407    0.03205    0.00354
 24 Pd   -0.02290   -0.00207    0.02600
 25 Pd   -0.00095    0.01307    0.01748
 26 Au    0.00252    0.00330   -0.03725
 27 Pd   -0.01114    0.00233    0.03421
 28 Pd   -0.01981   -0.00886    0.04702
 29 Au   -0.01186    0.07594   -0.05483
 30 Pd   -0.00268   -0.04518   -0.02239
 31 Au    0.03513   -0.06447   -0.00054
 32 Pd    0.01237   -0.02366    0.05748
 33 Pd    0.00811    0.00481   -0.05825
 34 Pd   -0.00943    0.00554   -0.02596
 35 Pd    0.02368   -0.00665    0.03520
 36 Pd   -0.00184   -0.01943   -0.01072
 37 Pd   -0.05151    0.01784    0.07165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363169    0.018750   10.191284    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.121290    2.159450   10.134082    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.563162    4.027645   10.859016    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801058    1.862112   10.863208    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251191    3.639607   11.553807    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463415    1.481116   11.590231    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943157    3.323639   12.526612    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146536    1.082258   12.545436    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674267    2.919047   13.346000    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907088    0.734749   13.323783    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378448    2.559963   14.124008    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582235    0.365484   14.125621    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076238    2.201107   15.040105    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269261   -0.044421   14.993903    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804661    1.844036   15.814273    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577888    4.023938   15.836365    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.513454    1.437456   16.632878    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312431    3.682472   16.613373    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212229    1.113260   17.617664    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001468    3.296010   17.565378    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908988    0.728922   18.297534    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667866    2.916161   18.286051    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572422    0.366255   19.064370    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331457    2.606746   19.014769    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877466    4.400549   10.085906    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674424    6.581651   10.076519    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.396333    6.218220   10.679945    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001714    5.851066   11.637252    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741636    5.508835   12.515829    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.496189    5.133062   13.308047    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190355    4.808385   14.166500    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653809    6.588204   15.030812    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871899    4.395349   15.028269    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.408909    6.215188   15.821094    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.162458    5.876683   16.707409    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780476    5.478535   17.519240    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.453293    5.147750   18.248729    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.088472    4.749042   18.957448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:00:09  -108.907590  -2.61
iter:   2 04:00:52  -109.123594  -3.08  -2.66
iter:   3 04:01:36  -109.158714c -3.29  -2.42
iter:   4 04:02:18  -108.784789  -3.89  -2.41
iter:   5 04:03:01  -108.783131  -4.63  -3.27
iter:   6 04:03:43  -108.781616c -4.80  -3.32
iter:   7 04:04:28  -108.780146c -4.88  -3.45
iter:   8 04:05:12  -108.780297c -5.42  -3.62
iter:   9 04:05:55  -108.779283c -5.46  -3.70
iter:  10 04:06:39  -108.780276c -5.57  -3.85
iter:  11 04:07:21  -108.779385c -6.01  -3.69
iter:  12 04:08:06  -108.779231c -6.38  -4.01c
iter:  13 04:08:50  -108.779287c -6.41  -4.15c
iter:  14 04:09:34  -108.779237c -6.52  -4.30c
iter:  15 04:10:18  -108.779293c -6.82  -4.41c
iter:  16 04:11:02  -108.779210c -7.03  -4.45c
iter:  17 04:11:47  -108.779235c -7.43c -4.41c

Converged after 17 iterations.

Dipole moment: (1.823526, 2.105112, -0.238184) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -185.297230
Potential:      +22.068630
External:        +0.000000
XC:             +58.448049
Entropy (-ST):   -2.084518
Local:           -2.956424
--------------------------
Free energy:   -109.821494
Extrapolated:  -108.779235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53143    1.46543
  0   285     -0.51062    1.38006
  0   286     -0.48050    1.24452
  0   287     -0.45542    1.12354

  1   284     -0.51345    1.39212
  1   285     -0.49564    1.31423
  1   286     -0.47905    1.23768
  1   287     -0.42934    0.99374


Fermi level: -0.43059

No gap

Forces in eV/Ang:
  0 Pd    0.00411    0.00149   -0.01808
  1 Pd    0.00483    0.00250    0.01587
  2 Pd   -0.00422    0.00744   -0.00771
  3 Pd   -0.00690    0.01209    0.04103
  4 Pd    0.00506   -0.01657    0.01116
  5 Pd    0.01641   -0.00845    0.01813
  6 Au   -0.00687   -0.01174    0.02075
  7 Pd    0.01737   -0.00920   -0.01568
  8 Pd   -0.00246    0.03763   -0.01242
  9 Pd   -0.01304    0.01473    0.00735
 10 Au   -0.01782    0.03762   -0.04516
 11 Pd    0.01319    0.01579   -0.04524
 12 Au    0.02324   -0.03931    0.03914
 13 Pd    0.00750    0.00576    0.02163
 14 Pd    0.01489   -0.03069    0.01213
 15 Pd    0.01453   -0.00730   -0.02937
 16 Au    0.00052    0.00221   -0.02851
 17 Pd   -0.01852    0.00876    0.01501
 18 Pd   -0.00466    0.01409   -0.00581
 19 Pd   -0.01988    0.01277   -0.01220
 20 Pd    0.00263   -0.00867    0.00333
 21 Pd    0.01064   -0.00937   -0.04010
 22 Pd    0.02155    0.00350   -0.03088
 23 Pd   -0.01515    0.00418    0.00106
 24 Pd   -0.02845    0.00095    0.04990
 25 Pd   -0.02271    0.01203    0.02649
 26 Au    0.00532   -0.00173   -0.00551
 27 Pd    0.04801    0.00195    0.02631
 28 Pd   -0.02577   -0.00902    0.02136
 29 Au    0.00687    0.00230   -0.04416
 30 Pd   -0.00682   -0.01448   -0.00776
 31 Au   -0.00038   -0.01922    0.03548
 32 Pd   -0.00090   -0.00940    0.04923
 33 Pd    0.01419    0.00997   -0.02696
 34 Pd   -0.04435   -0.00578   -0.01707
 35 Pd    0.00426    0.00029   -0.00256
 36 Pd    0.01716   -0.00716   -0.02353
 37 Pd   -0.01811    0.01065    0.04379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366877    0.019134   10.190101    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.124509    2.158082   10.137415    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562057    4.030138   10.856115    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799815    1.864513   10.868344    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250341    3.636470   11.549961    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464619    1.479718   11.589416    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.940193    3.322372   12.533418    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148942    1.082310   12.548147    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672689    2.925562   13.343982    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905553    0.736107   13.324497    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376208    2.565305   14.116005    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583162    0.367603   14.114814    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.079523    2.194683   15.047778    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270394   -0.042388   14.998084    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807741    1.838079   15.816490    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581305    4.022190   15.831761    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.515515    1.437425   16.625537    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309781    3.682555   16.611313    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213033    1.117213   17.623261    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998728    3.297341   17.567567    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910298    0.727222   18.300497    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670143    2.913709   18.281795    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574940    0.367414   19.060139    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326041    2.609540   19.013711    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873344    4.400528   10.093033    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672771    6.583002   10.080622    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.397092    6.217538   10.672046    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.004433    5.850751   11.639892    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737522    5.507809   12.520490    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.497205    5.135924   13.298827    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189367    4.805386   14.164493    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.654785    6.584265   15.036289    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872019    4.392929   15.037521    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.411450    6.216296   15.815689    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.159686    5.877036   16.706726    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782213    5.478013   17.522981    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.453818    5.146999   18.245287    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.081973    4.750745   18.962622    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:12:53  -108.908644  -3.14
iter:   2 04:13:37  -112.318749  -2.68  -2.61
iter:   3 04:14:20  -108.838231  -3.08  -1.96
iter:   4 04:15:05  -108.788533  -3.98  -2.85
iter:   5 04:15:48  -108.786512c -4.69  -3.40
iter:   6 04:16:33  -108.786099c -5.39  -3.58
iter:   7 04:17:16  -108.786039c -5.36  -3.70
iter:   8 04:18:01  -108.785799c -5.89  -3.94
iter:   9 04:18:45  -108.785884c -6.20  -4.01c
iter:  10 04:19:29  -108.785553c -6.15  -4.11c
iter:  11 04:20:13  -108.785610c -6.67  -4.31c
iter:  12 04:20:56  -108.785500c -6.75  -4.41c
iter:  13 04:21:41  -108.785481c -7.10  -4.43c
iter:  14 04:22:25  -108.785537c -7.27  -4.67c
iter:  15 04:23:09  -108.785518c -7.47c -4.69c

Converged after 15 iterations.

Dipole moment: (1.735605, 2.033876, -0.228924) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -185.233144
Potential:      +22.018072
External:        +0.000000
XC:             +58.423851
Entropy (-ST):   -2.083018
Local:           -2.952789
--------------------------
Free energy:   -109.827027
Extrapolated:  -108.785518

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53281    1.46866
  0   285     -0.51146    1.38131
  0   286     -0.48107    1.24457
  0   287     -0.45496    1.11850

  1   284     -0.51306    1.38811
  1   285     -0.49685    1.31719
  1   286     -0.47883    1.23403
  1   287     -0.42967    0.99263


Fermi level: -0.43114

No gap

Forces in eV/Ang:
  0 Pd   -0.00832   -0.00099   -0.00705
  1 Pd   -0.00370    0.00934    0.00536
  2 Pd   -0.00254   -0.00273   -0.01687
  3 Pd    0.00619    0.00478    0.02671
  4 Pd    0.01316    0.00350   -0.00984
  5 Pd    0.00819   -0.00670   -0.00429
  6 Au   -0.00506   -0.00618    0.01575
  7 Pd   -0.00405   -0.01517   -0.00955
  8 Pd   -0.00777    0.01288    0.00072
  9 Pd    0.00297    0.00129    0.01513
 10 Au    0.01904    0.00419   -0.01747
 11 Pd    0.01261    0.00678   -0.02645
 12 Au   -0.01268   -0.00412    0.01830
 13 Pd   -0.00127   -0.01186    0.00336
 14 Pd    0.00889   -0.00818   -0.00932
 15 Pd    0.00018    0.00244   -0.02489
 16 Au    0.00689    0.00273   -0.00854
 17 Pd    0.00465    0.01300    0.01778
 18 Pd   -0.01415   -0.00483    0.00216
 19 Pd   -0.00984    0.01266    0.00236
 20 Pd   -0.00115    0.00076    0.00196
 21 Pd   -0.00870   -0.00322   -0.03782
 22 Pd    0.01628    0.00023   -0.03108
 23 Pd   -0.00162   -0.00818   -0.00632
 24 Pd   -0.02029    0.00212    0.03085
 25 Pd   -0.00987   -0.00070    0.01911
 26 Au    0.01825   -0.00340    0.00031
 27 Pd    0.01891    0.00586    0.00603
 28 Pd   -0.00990    0.00010    0.02658
 29 Au    0.00349    0.02038   -0.02225
 30 Pd    0.00336    0.00730    0.00272
 31 Au   -0.00038   -0.02444    0.01607
 32 Pd   -0.00949   -0.00783    0.02864
 33 Pd    0.01128   -0.00152   -0.02925
 34 Pd   -0.02524   -0.01141    0.00034
 35 Pd   -0.01196    0.00087   -0.00314
 36 Pd    0.01234    0.00195   -0.02659
 37 Pd   -0.00463    0.00713    0.01100

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.437    15.437   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     84.514    84.514   1.5% ||
Hamiltonian:                                12.072     0.058   0.0% |
 Atomic:                                     2.507     1.653   0.0% |
  XC Correction:                             0.854     0.854   0.0% |
 Calculate atomic Hamiltonians:              6.007     6.007   0.1% |
 Communicate:                                0.021     0.021   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 3.442     3.442   0.1% |
LCAO initialization:                        51.710     0.377   0.0% |
 LCAO eigensolver:                           3.721     0.002   0.0% |
  Calculate projections:                     0.021     0.021   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.163     0.163   0.0% |
  Orbital Layouts:                           0.299     0.299   0.0% |
  Potential matrix:                          3.172     3.172   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              46.575    46.575   0.8% |
 Set positions (LCAO WFS):                   1.038     0.222   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.549     0.549   0.0% |
  ST tci:                                    0.207     0.207   0.0% |
  mktci:                                     0.058     0.058   0.0% |
PWDescriptor:                                0.703     0.703   0.0% |
Redistribute:                                0.057     0.057   0.0% |
SCF-cycle:                                5526.684   610.045  10.7% |---|
 Davidson:                                4199.559   807.988  14.1% |-----|
  Apply H:                                 452.896   442.683   7.7% |--|
   HMM T:                                   10.213    10.213   0.2% |
  Subspace diag:                           709.475     0.045   0.0% |
   calc_h_matrix:                          519.625   104.695   1.8% ||
    Apply H:                               414.930   405.003   7.1% |--|
     HMM T:                                  9.926     9.926   0.2% |
   diagonalize:                             14.949    14.949   0.3% |
   rotate_psi:                             174.856   174.856   3.1% ||
  calc. matrices:                         1521.005   644.490  11.3% |----|
   Apply H:                                876.515   856.480  15.0% |-----|
    HMM T:                                  20.035    20.035   0.4% |
  diagonalize:                             362.164   362.164   6.3% |--|
  rotate_psi:                              346.031   346.031   6.0% |-|
 Density:                                  413.644     0.008   0.0% |
  Atomic density matrices:                   1.439     1.439   0.0% |
  Mix:                                     170.053   170.053   3.0% ||
  Multipole moments:                         0.113     0.113   0.0% |
  Pseudo density:                          242.032   242.023   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              287.542     1.365   0.0% |
  Atomic:                                   74.466    55.732   1.0% |
   XC Correction:                           18.733    18.733   0.3% |
  Calculate atomic Hamiltonians:           133.968   133.968   2.3% ||
  Communicate:                               0.837     0.837   0.0% |
  Poisson:                                   0.834     0.834   0.0% |
  XC 3D grid:                               76.072    76.072   1.3% ||
 Orthonormalize:                            15.894     0.003   0.0% |
  calc_s_matrix:                             2.340     2.340   0.0% |
  inverse-cholesky:                          0.260     0.260   0.0% |
  projections:                               9.146     9.146   0.2% |
  rotate_psi_s:                              4.145     4.145   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.115    30.115   0.5% |
-------------------------------------------------------------------
Total:                                              5721.293 100.0%

Memory usage: 896.50 MiB
Date: Mon Mar 27 04:23:24 2023
