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

User:   lacmarco@node029.cluster
Date:   Sat Mar 25 16:14:35 2023
Arch:   x86_64
Pid:    67409
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: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.56 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 16:16:22  -141.224928
iter:   2 16:17:08  -134.409187  -1.30  -1.20
iter:   3 16:17:51  -140.269268  -1.54  -1.25
iter:   4 16:18:29  -128.386333  -1.44  -1.23
iter:   5 16:19:13  -121.085905  -0.67  -1.31
iter:   6 16:19:48  -116.224404  -1.41  -1.61
iter:   7 16:20:33  -111.796637  -1.98  -1.78
iter:   8 16:21:08  -110.021053  -2.04  -1.83
iter:   9 16:21:52  -110.494924  -2.22  -1.94
iter:  10 16:22:26  -109.466834  -2.48  -2.00
iter:  11 16:23:07  -109.239209  -3.11  -2.11
iter:  12 16:25:00  -109.165504  -3.03  -2.17
iter:  13 16:26:00  -109.084572c -3.10  -2.25
iter:  14 16:26:45  -108.976397c -3.04  -2.30
iter:  15 16:27:31  -108.889014c -3.11  -2.43
iter:  16 16:28:18  -108.885690c -4.01  -2.70
iter:  17 16:29:02  -108.962352c -3.81  -2.76
iter:  18 16:29:45  -108.867206c -4.17  -2.56
iter:  19 16:30:27  -108.862947c -4.19  -2.93
iter:  20 16:31:15  -108.863058c -4.73  -3.07
iter:  21 16:31:59  -108.863254c -5.15  -3.12
iter:  22 16:32:42  -108.863093c -4.95  -3.18
iter:  23 16:33:29  -108.862055c -5.22  -3.26
iter:  24 16:34:15  -108.864443c -5.32  -3.45
iter:  25 16:34:55  -108.861678c -5.47  -3.54
iter:  26 16:35:46  -108.861695c -5.85  -3.49
iter:  27 16:36:33  -108.861312c -6.04  -4.01c
iter:  28 16:37:13  -108.861318c -6.56  -4.15c
iter:  29 16:37:47  -108.861051c -6.47  -4.20c
iter:  30 16:38:26  -108.861060c -6.82  -4.23c
iter:  31 16:39:20  -108.861424c -6.85  -4.31c
iter:  32 16:40:00  -108.860974c -7.37  -4.30c
iter:  33 16:40:34  -108.861154c -7.47c -4.34c

Converged after 33 iterations.

Dipole moment: (-0.951267, -0.729216, 0.106329) |e|*Ang

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

Kinetic:       -183.980562
Potential:      +24.054697
External:        +0.000000
XC:             +54.799005
Entropy (-ST):   -2.102713
Local:           -2.682938
--------------------------
Free energy:   -109.912511
Extrapolated:  -108.861154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53815    1.55755
  0   283     -0.47866    1.32011
  0   284     -0.44914    1.18212
  0   285     -0.41112    0.99408

  1   282     -0.49114    1.37498
  1   283     -0.44625    1.16814
  1   284     -0.43342    1.10521
  1   285     -0.40928    0.98488


Fermi level: -0.41230

No gap

Forces in eV/Ang:
  0 Pd    0.17956    0.04842    0.56331
  1 Au    0.01556    0.00380   -0.04229
  2 Pd    0.04285    0.12884   -0.05116
  3 Pd    0.11257   -0.01755    0.00591
  4 Pd   -0.08500    0.14922   -0.33236
  5 Pd   -0.01877   -0.15987   -0.43156
  6 Pd   -0.09010    0.17791   -0.07860
  7 Pd   -0.10237   -0.20825   -0.18212
  8 Au   -0.16889    0.00273   -0.09246
  9 Pd    0.00797   -0.23563   -0.02806
 10 Au    0.00372    0.01508    0.06035
 11 Pd   -0.03860   -0.30994    0.06377
 12 Au    0.08736   -0.16646   -0.25812
 13 Pd    0.01069   -0.26566   -0.09881
 14 Pd    0.21725   -0.05876   -0.12712
 15 Pd   -0.03890    0.14271    0.19005
 16 Pd    0.05348    0.12322   -0.00498
 17 Pd   -0.24548   -0.03564    0.28574
 18 Pd   -0.09595   -0.03456    0.31385
 19 Au    0.11150    0.06701    0.83054
 20 Au   -0.27482   -0.09884    0.44033
 21 Pd    0.19012    0.15678   -0.07409
 22 Au    0.10123    0.13625    0.43360
 23 Pd   -0.04987    0.14382   -0.40139
 24 Pd    0.01888    0.11798    0.22695
 25 Pd    0.04219   -0.17939    0.18194
 26 Pd   -0.04992    0.00795    0.06727
 27 Pd   -0.12755   -0.07578   -0.22041
 28 Pd   -0.06459    0.13661   -0.06214
 29 Pd    0.06727    0.30737   -0.04079
 30 Pd   -0.00578    0.24925   -0.26788
 31 Pd   -0.01669   -0.22908   -0.16001
 32 Pd    0.18291    0.22801   -0.20288
 33 Pd   -0.10638   -0.15112   -0.39847
 34 Au    0.26849    0.23896    0.25387
 35 Pd    0.22133   -0.02235   -0.00506
 36 Pd   -0.03474   -0.22149   -0.06096
 37 Pd   -0.32337   -0.11762   -0.30703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297605    0.004842   10.125345    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076038    2.198592   10.064785    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591685    4.042939   10.883124    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803824    1.830088   10.888830    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271149    3.678608   11.674228    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482939    1.449487   11.664308    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962887    3.315109   12.518829    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166829    1.078281   12.508478    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.673095    2.931222   13.336669    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895948    0.709174   13.343109    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382604    2.566089   14.171176    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583540    0.335374   14.171518    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.083217    2.181566   14.958553    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280718   -0.026566   14.974484    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.814292    1.825967   15.790879    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583510    4.044326   15.822595    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490164    1.477796   16.622317    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.255101    3.660123   16.651390    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167470    1.095650   17.473426    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983048    3.304019   17.525095    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.867669    0.722853   18.305300    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708995    2.946628   18.253858    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.597523    0.379994   19.123852    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377246    2.578962   19.040353    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871202    4.408222   10.091709    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668365    6.576697   10.087208    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377241    6.229062   10.894967    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.061727    5.854321   11.685423    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760271    5.509191   12.520476    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491544    5.159898   13.341836    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176487    4.787717   14.138352    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662478    6.571728   14.968365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887605    4.419225   14.964077    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371595    6.213155   15.763743    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.101330    5.885795   16.648203    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788864    5.493295   17.441535    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481342    5.107012   18.255170    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.144728    4.751031   19.049788    ( 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 16:41:43  -117.416166  -1.44
iter:   2 16:42:25  -159.190088  -1.04  -1.75
iter:   3 16:43:10  -114.550447  -1.70  -1.37
iter:   4 16:43:48  -109.832586  -2.10  -1.93
iter:   5 16:44:35  -109.375029  -2.82  -2.32
iter:   6 16:45:58  -109.175059  -2.95  -2.45
iter:   7 16:46:56  -109.164697c -3.61  -2.66
iter:   8 16:47:44  -109.211182c -3.56  -2.68
iter:   9 16:48:26  -109.117892c -3.93  -2.62
iter:  10 16:49:05  -109.117437c -4.17  -2.93
iter:  11 16:49:43  -109.112223c -4.72  -3.04
iter:  12 16:50:22  -109.110970c -4.75  -3.11
iter:  13 16:51:01  -109.110162c -4.62  -3.25
iter:  14 16:51:38  -109.113695c -5.18  -3.34
iter:  15 16:52:17  -109.109654c -5.33  -3.34
iter:  16 16:52:56  -109.110138c -5.20  -3.51
iter:  17 16:53:33  -109.109445c -5.50  -3.76
iter:  18 16:54:12  -109.109841c -5.89  -3.79
iter:  19 16:54:50  -109.109515c -6.17  -3.90
iter:  20 16:55:28  -109.109815c -6.22  -3.99
iter:  21 16:56:07  -109.109262c -6.51  -4.01c
iter:  22 16:56:46  -109.109600c -6.66  -4.06c
iter:  23 16:57:25  -109.109352c -6.83  -4.17c
iter:  24 16:58:04  -109.109487c -6.94  -4.31c
iter:  25 16:58:43  -109.109404c -6.88  -4.35c
iter:  26 16:59:22  -109.109460c -7.32  -4.55c
iter:  27 17:00:01  -109.109445c -7.33  -4.69c
iter:  28 17:00:39  -109.109399c -7.55c -4.77c

Converged after 28 iterations.

Dipole moment: (-1.416283, -0.334347, 0.050740) |e|*Ang

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

Kinetic:       -187.390671
Potential:      +26.617270
External:        +0.000000
XC:             +55.421334
Entropy (-ST):   -2.105792
Local:           -2.704436
--------------------------
Free energy:   -110.162295
Extrapolated:  -109.109399

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54624    1.54286
  0   283     -0.48860    1.30949
  0   284     -0.46220    1.18581
  0   285     -0.42472    1.00061

  1   282     -0.50120    1.36530
  1   283     -0.45877    1.16919
  1   284     -0.44129    1.08328
  1   285     -0.42199    0.98694


Fermi level: -0.42460

No gap

Forces in eV/Ang:
  0 Pd    0.13779    0.00212    0.24238
  1 Au    0.08750    0.00673   -0.01717
  2 Pd    0.03437    0.02116    0.00815
  3 Pd    0.01941   -0.00763   -0.01979
  4 Pd   -0.09500   -0.01683   -0.18333
  5 Pd   -0.06988    0.01698   -0.15310
  6 Pd   -0.10580    0.01000   -0.04542
  7 Pd   -0.08609    0.05194   -0.00081
  8 Au    0.09332   -0.02777   -0.06619
  9 Pd   -0.00502    0.00877   -0.05713
 10 Au   -0.05114    0.03064   -0.12085
 11 Pd    0.10715    0.08661   -0.08723
 12 Au    0.07454    0.08204    0.13848
 13 Pd   -0.01234   -0.00082   -0.03250
 14 Pd   -0.05643    0.00601    0.09235
 15 Pd   -0.02322   -0.00669   -0.08691
 16 Pd   -0.02788   -0.11220   -0.03445
 17 Pd    0.18724    0.01741   -0.14045
 18 Pd    0.08827    0.06495    0.07646
 19 Au    0.06446   -0.03404    0.24913
 20 Au    0.04258   -0.03498    0.17517
 21 Pd    0.00681   -0.05929   -0.00666
 22 Au   -0.06825    0.05784    0.11324
 23 Pd   -0.05269    0.02559   -0.09819
 24 Pd    0.02577   -0.00594    0.11024
 25 Pd    0.09330   -0.04963    0.03583
 26 Pd   -0.01568    0.03659   -0.05287
 27 Pd   -0.15976   -0.04979   -0.14144
 28 Pd   -0.02576    0.01617   -0.03864
 29 Pd   -0.05185   -0.11623   -0.06705
 30 Pd    0.04486   -0.06694    0.02480
 31 Pd   -0.01041    0.05713    0.03368
 32 Pd   -0.07644   -0.07337    0.09611
 33 Pd    0.04053    0.03351    0.08070
 34 Au    0.03533   -0.01077    0.10743
 35 Pd    0.07531   -0.02671    0.01787
 36 Pd   -0.00899    0.08898   -0.00535
 37 Pd   -0.25485   -0.01893   -0.10444

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316931    0.006068   10.164372    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.086307    2.199434   10.061972    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596466    4.047966   10.883010    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808322    1.828864   10.886699    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258613    3.679729   11.646615    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474609    1.448168   11.638116    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949019    3.319864   12.512064    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154954    1.079954   12.504682    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.680276    2.928118   13.327259    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895539    0.705380   13.336040    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376862    2.569881   14.158656    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594944    0.338924   14.162891    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.093473    2.187513   14.969057    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279531   -0.032061   14.968778    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.812291    1.825455   15.798799    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580078    4.046468   15.816574    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488080    1.467538   16.618297    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271409    3.661379   16.641224    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175560    1.102335   17.488506    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.992648    3.301510   17.570324    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866924    0.716863   18.334181    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713636    2.943071   18.251593    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.591818    0.389343   19.145551    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370238    2.584798   19.021021    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874517    4.409946   10.108864    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679836    6.567403   10.094983    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.374442    6.233386   10.890320    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040960    5.847116   11.664851    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.756027    5.513808   12.514817    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487014    5.152927   13.333380    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181472    4.785171   14.135726    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660955    6.573568   14.968942    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882628    4.415515   14.970885    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374042    6.213894   15.764820    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.110809    5.889429   16.665586    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801931    5.489803   17.443464    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479613    5.112630   18.253322    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.109162    4.746486   19.031665    ( 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 17:01:37  -111.876477  -2.04
iter:   2 17:02:15  -131.428452  -1.51  -1.98
iter:   3 17:02:53  -111.159705  -2.06  -1.57
iter:   4 17:03:32  -109.315664  -2.57  -2.16
iter:   5 17:04:18  -109.223946  -3.40  -2.71
iter:   6 17:05:03  -109.203970c -3.74  -2.87
iter:   7 17:05:53  -109.197294c -4.40  -2.98
iter:   8 17:06:41  -109.190040c -4.62  -3.02
iter:   9 17:07:33  -109.186927c -4.59  -3.15
iter:  10 17:08:22  -109.184444c -4.95  -3.33
iter:  11 17:09:10  -109.184270c -5.52  -3.46
iter:  12 17:09:51  -109.187436c -5.17  -3.53
iter:  13 17:10:32  -109.183982c -5.38  -3.48
iter:  14 17:11:09  -109.183809c -5.76  -3.46
iter:  15 17:11:50  -109.183731c -5.97  -3.76
iter:  16 17:12:30  -109.183790c -5.97  -3.96
iter:  17 17:13:19  -109.183778c -6.37  -4.12c
iter:  18 17:14:05  -109.183511c -6.51  -4.22c
iter:  19 17:14:57  -109.183786c -6.99  -4.36c
iter:  20 17:15:42  -109.183530c -7.19  -4.36c
iter:  21 17:16:19  -109.183566c -7.21  -4.50c
iter:  22 17:17:23  -109.183605c -7.46c -4.63c

Converged after 22 iterations.

Dipole moment: (-1.923825, -0.270897, 0.039319) |e|*Ang

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

Kinetic:       -188.784450
Potential:      +27.675996
External:        +0.000000
XC:             +55.662916
Entropy (-ST):   -2.098536
Local:           -2.688798
--------------------------
Free energy:   -110.232873
Extrapolated:  -109.183605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55499    1.54316
  0   283     -0.49727    1.30954
  0   284     -0.47079    1.18548
  0   285     -0.43250    0.99617

  1   282     -0.50621    1.34938
  1   283     -0.46787    1.17134
  1   284     -0.44870    1.07702
  1   285     -0.43036    0.98550


Fermi level: -0.43326

No gap

Forces in eV/Ang:
  0 Pd    0.10962   -0.02393    0.02968
  1 Au    0.08301   -0.01460   -0.01396
  2 Pd    0.00038   -0.01291   -0.03205
  3 Pd   -0.01992    0.00902   -0.03135
  4 Pd   -0.04402   -0.04862   -0.11093
  5 Pd   -0.04177    0.03629   -0.09040
  6 Pd   -0.04090   -0.03640    0.03649
  7 Pd   -0.01207    0.10545    0.12845
  8 Au   -0.06052   -0.01205   -0.01011
  9 Pd   -0.00860    0.07219    0.02127
 10 Au    0.06055    0.00271   -0.06286
 11 Pd    0.01024    0.03309   -0.05680
 12 Au   -0.00715    0.01597    0.07295
 13 Pd    0.01253    0.04509    0.00521
 14 Pd   -0.04182   -0.01199    0.05120
 15 Pd    0.03245   -0.04055   -0.06798
 16 Pd    0.02080   -0.06436   -0.04208
 17 Pd    0.08552   -0.01392   -0.18785
 18 Pd    0.06618    0.02531    0.01639
 19 Au    0.03423    0.00055    0.14111
 20 Au    0.05521    0.00355    0.09004
 21 Pd    0.00797   -0.05318   -0.00257
 22 Au   -0.03559    0.03899    0.03468
 23 Pd   -0.05545   -0.01394   -0.06127
 24 Pd    0.03912   -0.03599    0.03411
 25 Pd    0.06712    0.01828   -0.01372
 26 Pd   -0.00748    0.02812   -0.05737
 27 Pd   -0.12251   -0.04387   -0.02482
 28 Pd   -0.05353   -0.01362    0.05072
 29 Pd    0.01181   -0.01402   -0.01481
 30 Pd   -0.01132   -0.03279    0.00738
 31 Pd   -0.00117    0.05419    0.04097
 32 Pd   -0.03278   -0.06282    0.06790
 33 Pd    0.03900    0.02828    0.05473
 34 Au    0.03162   -0.00038    0.05431
 35 Pd    0.00958   -0.02574    0.00685
 36 Pd   -0.02550    0.04489   -0.04528
 37 Pd   -0.15445    0.01329   -0.00033

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348088    0.003199   10.196750    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.105938    2.197313   10.057529    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599437    4.050097   10.876486    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808708    1.829603   10.880283    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243684    3.674086   11.608928    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463090    1.451374   11.603105    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933940    3.318520   12.514095    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145680    1.095951   12.522621    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.670214    2.924603   13.319630    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893964    0.712546   13.336063    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384932    2.572358   14.142758    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601405    0.341401   14.149919    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098369    2.190396   14.982612    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281362   -0.030943   14.965461    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807499    1.822158   15.809436    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583580    4.042615   15.804872    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491641    1.453436   16.608940    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290069    3.658933   16.608025    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189418    1.109332   17.503434    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.004919    3.301525   17.629513    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871877    0.713123   18.370515    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.720253    2.934583   18.248898    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.584537    0.402739   19.168696    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356420    2.587362   18.994805    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883248    4.406306   10.126474    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697653    6.563430   10.099099    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371024    6.240470   10.879146    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007704    5.834830   11.647400    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743589    5.515748   12.520133    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488083    5.152185   13.326198    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181693    4.782233   14.131492    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659774    6.580274   14.973849    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877498    4.406406   14.982730    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380332    6.216783   15.768538    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.125095    5.894897   16.687295    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.813236    5.483290   17.445482    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473758    5.119569   18.243507    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.060272    4.744828   19.018266    ( 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 17:18:47  -110.372248  -1.93
iter:   2 17:19:33  -118.289547  -1.93  -2.17
iter:   3 17:20:16  -109.809165  -2.35  -1.78
iter:   4 17:20:53  -109.266146  -3.00  -2.38
iter:   5 17:21:32  -109.274710  -3.57  -2.87
iter:   6 17:22:11  -109.253627c -4.01  -2.80
iter:   7 17:22:50  -109.240218c -4.37  -2.98
iter:   8 17:23:29  -109.237699c -4.33  -3.14
iter:   9 17:24:09  -109.237864c -4.85  -3.30
iter:  10 17:24:47  -109.238169c -4.94  -3.39
iter:  11 17:25:21  -109.235865c -5.16  -3.25
iter:  12 17:25:54  -109.235077c -5.27  -3.61
iter:  13 17:26:28  -109.235010c -5.71  -3.73
iter:  14 17:27:09  -109.235045c -5.83  -3.81
iter:  15 17:27:52  -109.234840c -6.03  -3.97
iter:  16 17:28:36  -109.235532c -6.17  -4.02c
iter:  17 17:29:20  -109.234775c -6.50  -3.95
iter:  18 17:30:02  -109.234994c -6.62  -4.14c
iter:  19 17:30:41  -109.234917c -6.99  -4.24c
iter:  20 17:31:20  -109.234886c -7.04  -4.31c
iter:  21 17:31:59  -109.234889c -6.93  -4.44c
iter:  22 17:32:37  -109.234996c -7.28  -4.62c
iter:  23 17:33:15  -109.234914c -7.61c -4.90c

Converged after 23 iterations.

Dipole moment: (-2.303944, 0.011320, 0.002411) |e|*Ang

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

Kinetic:       -190.903493
Potential:      +29.377191
External:        +0.000000
XC:             +56.012753
Entropy (-ST):   -2.082365
Local:           -2.680182
--------------------------
Free energy:   -110.276096
Extrapolated:  -109.234914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56524    1.53421
  0   283     -0.51216    1.31908
  0   284     -0.48243    1.17996
  0   285     -0.44074    0.97352

  1   282     -0.51470    1.33045
  1   283     -0.48023    1.16932
  1   284     -0.45955    1.06743
  1   285     -0.44097    0.97466


Fermi level: -0.44604

No gap

Forces in eV/Ang:
  0 Pd    0.06850   -0.02330   -0.06270
  1 Au    0.02600   -0.03434    0.00662
  2 Pd   -0.03754   -0.01696   -0.01739
  3 Pd   -0.02188    0.01091   -0.03525
  4 Pd    0.00799   -0.05947   -0.03726
  5 Pd    0.01937    0.02450    0.01062
  6 Pd   -0.01525   -0.01708    0.05224
  7 Pd    0.03627    0.00439    0.02981
  8 Au    0.00026    0.02524    0.03376
  9 Pd   -0.02623    0.01718    0.05254
 10 Au   -0.06429    0.00146   -0.06433
 11 Pd   -0.03513    0.04181   -0.01261
 12 Au    0.01571   -0.00588    0.07566
 13 Pd   -0.01688   -0.00476    0.05876
 14 Pd   -0.00504   -0.01357    0.03101
 15 Pd    0.04226   -0.05124   -0.05509
 16 Pd    0.03160   -0.01105   -0.05277
 17 Pd    0.00987    0.00418   -0.04367
 18 Pd    0.04790    0.00433   -0.01063
 19 Au   -0.05280    0.03639    0.01956
 20 Au    0.00993    0.04073    0.00027
 21 Pd   -0.00683   -0.01340   -0.01581
 22 Au    0.01431   -0.01362   -0.02616
 23 Pd   -0.00566   -0.02877   -0.03720
 24 Pd    0.03075   -0.01460   -0.01410
 25 Pd   -0.00870    0.05254    0.01337
 26 Pd   -0.01749    0.00706   -0.04580
 27 Pd    0.01709    0.00663    0.03992
 28 Pd   -0.02378    0.00509    0.04697
 29 Pd   -0.00402    0.02276   -0.00272
 30 Pd   -0.00147    0.03879   -0.00456
 31 Pd    0.02202   -0.01184    0.05604
 32 Pd   -0.01282   -0.00675    0.06239
 33 Pd    0.02756    0.02171    0.02511
 34 Au   -0.00669   -0.01986    0.00888
 35 Pd   -0.01884   -0.01064   -0.00672
 36 Pd   -0.02901   -0.02374   -0.07572
 37 Pd   -0.01637    0.02052    0.03847

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.362815    0.000230   10.198742    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.112919    2.193083   10.057301    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596027    4.049089   10.873374    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806789    1.830850   10.875023    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241073    3.666632   11.595861    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462793    1.454363   11.595985    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928488    3.317007   12.519758    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147258    1.098783   12.528260    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.669071    2.926715   13.321402    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890655    0.714973   13.341497    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378231    2.573266   14.131824    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599278    0.346494   14.145782    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.101976    2.190441   14.994031    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279601   -0.032189   14.971115    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806312    1.819944   15.815191    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588664    4.036473   15.796419    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495752    1.449247   16.601012    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295180    3.659097   16.597339    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197690    1.111455   17.506293    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.001704    3.305623   17.646130    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.873331    0.716597   18.379350    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721169    2.931629   18.246341    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.584714    0.404255   19.171784    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352935    2.585145   18.984149    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888485    4.404372   10.129403    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700473    6.567830   10.102233    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368148    6.242778   10.871794    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002524    5.832953   11.647199    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738438    5.517242   12.525816    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487482    5.154543   13.323968    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181986    4.786413   14.129688    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661987    6.579769   14.980925    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875046    4.404217   14.992102    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384562    6.219593   15.771542    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.127755    5.894107   16.693583    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814272    5.480708   17.445177    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469285    5.118065   18.232956    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.047206    4.746381   19.018614    ( 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 17:34:13  -109.289797  -2.81
iter:   2 17:34:52  -109.702707  -3.31  -2.85
iter:   3 17:35:31  -109.263929  -3.64  -2.39
iter:   4 17:36:08  -109.250519  -4.39  -3.03
iter:   5 17:36:50  -109.249417c -4.87  -3.35
iter:   6 17:37:29  -109.248552c -5.01  -3.43
iter:   7 17:38:07  -109.248263c -5.15  -3.56
iter:   8 17:38:47  -109.248157c -5.49  -3.73
iter:   9 17:39:26  -109.248062c -5.64  -3.88
iter:  10 17:40:05  -109.248162c -5.97  -4.05c
iter:  11 17:40:44  -109.247676c -6.27  -4.14c
iter:  12 17:41:27  -109.248274c -6.47  -4.00
iter:  13 17:42:11  -109.247933c -6.56  -4.15c
iter:  14 17:42:51  -109.247875c -6.77  -4.45c
iter:  15 17:43:31  -109.247861c -7.13  -4.60c
iter:  16 17:44:10  -109.247878c -7.44c -4.65c

Converged after 16 iterations.

Dipole moment: (-2.369327, 0.313101, -0.031896) |e|*Ang

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

Kinetic:       -191.093351
Potential:      +29.496824
External:        +0.000000
XC:             +56.055997
Entropy (-ST):   -2.076262
Local:           -2.669218
--------------------------
Free energy:   -110.286009
Extrapolated:  -109.247878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56739    1.53187
  0   283     -0.51634    1.32526
  0   284     -0.48424    1.17519
  0   285     -0.44233    0.96751

  1   282     -0.51709    1.32861
  1   283     -0.48288    1.16861
  1   284     -0.46143    1.06290
  1   285     -0.44318    0.97174


Fermi level: -0.44884

No gap

Forces in eV/Ang:
  0 Pd    0.01632   -0.01958   -0.04549
  1 Au    0.01343   -0.01172    0.00385
  2 Pd   -0.02486   -0.00246    0.00106
  3 Pd    0.00702    0.00933    0.00899
  4 Pd    0.01399   -0.01518   -0.01130
  5 Pd    0.02066   -0.01060    0.00429
  6 Pd    0.00888   -0.00779    0.03237
  7 Pd    0.01826   -0.01214    0.02272
  8 Au   -0.04787    0.01815   -0.01145
  9 Pd   -0.00465    0.01125    0.02608
 10 Au    0.03130   -0.00199   -0.03618
 11 Pd   -0.04167    0.00801   -0.01982
 12 Au   -0.03613   -0.00641    0.01857
 13 Pd    0.00311    0.01628    0.03471
 14 Pd    0.00627    0.00173    0.02490
 15 Pd    0.01887   -0.01956   -0.01216
 16 Pd    0.02791    0.00786   -0.02079
 17 Pd   -0.01961    0.00271   -0.00346
 18 Pd    0.00091   -0.01357   -0.00272
 19 Au   -0.03543    0.03009    0.00872
 20 Au    0.00494    0.02453   -0.00925
 21 Pd   -0.01270    0.00118   -0.02644
 22 Au    0.01438   -0.01912   -0.04115
 23 Pd    0.01409   -0.01982   -0.03217
 24 Pd    0.01038   -0.00761   -0.00405
 25 Pd   -0.00152    0.02031    0.02522
 26 Pd   -0.00714   -0.00170   -0.01262
 27 Pd    0.03394    0.02184    0.01682
 28 Pd   -0.00772   -0.00707    0.03311
 29 Pd    0.01137    0.03119   -0.02590
 30 Pd   -0.02529    0.00917   -0.01102
 31 Pd    0.01841   -0.03180    0.04089
 32 Pd    0.00499   -0.00265    0.03640
 33 Pd    0.01328    0.01031    0.00687
 34 Au   -0.01618    0.00404    0.01070
 35 Pd   -0.00598   -0.00621   -0.00335
 36 Pd   -0.01351   -0.02838   -0.06264
 37 Pd   -0.00038    0.01181    0.03921

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.373023   -0.003992   10.195315    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.118839    2.189571   10.057606    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591138    4.048555   10.872305    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807310    1.832724   10.873994    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241107    3.661037   11.586594    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465116    1.454106   11.591908    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926420    3.315343   12.526616    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149793    1.098558   12.534032    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.662163    2.930112   13.319655    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888496    0.717724   13.347184    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.379671    2.573671   14.120399    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593081    0.350681   14.140097    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098749    2.190283   15.003067    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279206   -0.030314   14.978467    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806262    1.819325   15.822375    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593447    4.030858   15.790144    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501500    1.447563   16.594113    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296192    3.659761   16.590963    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202200    1.110929   17.507987    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.995600    3.311648   17.657345    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.875050    0.721436   18.383623    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719731    2.930004   18.241096    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586325    0.402593   19.168076    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353079    2.581480   18.973547    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892558    4.402370   10.131246    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702411    6.572223   10.107883    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365655    6.243871   10.866230    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.003872    5.834987   11.648141    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734799    5.517002   12.532868    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488450    5.159215   13.318317    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178689    4.788970   14.127403    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665641    6.575172   14.990501    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874041    4.402201   15.002593    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388774    6.222665   15.774575    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.126835    5.894361   16.699087    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814655    5.478381   17.444719    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465220    5.113916   18.218795    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.038880    4.748613   19.023595    ( 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 17:45:08  -109.396591  -2.86
iter:   2 17:45:51  -112.137056  -2.65  -2.57
iter:   3 17:46:29  -109.312932  -3.07  -2.00
iter:   4 17:47:09  -109.258891  -3.90  -2.91
iter:   5 17:47:48  -109.257049c -4.65  -3.38
iter:   6 17:48:28  -109.256797c -5.11  -3.39
iter:   7 17:49:06  -109.255821c -5.06  -3.56
iter:   8 17:49:47  -109.255989c -5.55  -3.72
iter:   9 17:50:30  -109.256362c -5.82  -3.89
iter:  10 17:51:21  -109.255783c -5.98  -3.94
iter:  11 17:52:06  -109.256224c -6.17  -4.07c
iter:  12 17:52:56  -109.255630c -6.36  -4.08c
iter:  13 17:53:48  -109.255936c -6.82  -4.26c
iter:  14 17:54:37  -109.255710c -6.81  -4.34c
iter:  15 17:55:17  -109.255632c -6.94  -4.46c
iter:  16 17:55:56  -109.255795c -7.18  -4.46c
iter:  17 17:56:37  -109.255683c -7.57c -4.66c

Converged after 17 iterations.

Dipole moment: (-2.560490, 0.558759, -0.059799) |e|*Ang

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

Kinetic:       -190.992616
Potential:      +29.410917
External:        +0.000000
XC:             +56.034324
Entropy (-ST):   -2.072243
Local:           -2.672187
--------------------------
Free energy:   -110.291805
Extrapolated:  -109.255683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56866    1.53299
  0   283     -0.51833    1.32987
  0   284     -0.48423    1.17048
  0   285     -0.44287    0.96539

  1   282     -0.51878    1.33185
  1   283     -0.48397    1.16920
  1   284     -0.46074    1.05468
  1   285     -0.44325    0.96726


Fermi level: -0.44980

No gap

Forces in eV/Ang:
  0 Pd   -0.00893   -0.00682   -0.01023
  1 Au    0.00051    0.00590    0.00889
  2 Pd    0.00665    0.00480    0.00427
  3 Pd    0.01688   -0.00356    0.01832
  4 Pd    0.01915    0.02359   -0.00503
  5 Pd    0.01111   -0.02045   -0.00057
  6 Pd   -0.00745    0.01165    0.00880
  7 Pd    0.00981   -0.02769   -0.01624
  8 Au   -0.00457    0.00678    0.00864
  9 Pd   -0.01070    0.00122    0.02822
 10 Au    0.00539    0.00540   -0.01173
 11 Pd   -0.00244    0.00349   -0.00139
 12 Au   -0.00364   -0.01446   -0.00760
 13 Pd    0.00282   -0.00957    0.00506
 14 Pd   -0.00506    0.00426   -0.01218
 15 Pd    0.00754   -0.00602   -0.02338
 16 Pd    0.00374    0.01907   -0.02025
 17 Pd   -0.02231    0.00595    0.01633
 18 Pd   -0.01130   -0.02055    0.01075
 19 Au   -0.01790    0.00540    0.00616
 20 Au   -0.00896    0.00409   -0.00054
 21 Pd   -0.00265    0.00404   -0.00764
 22 Au    0.00171   -0.00257   -0.02445
 23 Pd    0.01160   -0.00639   -0.00778
 24 Pd   -0.00978    0.00273    0.00971
 25 Pd   -0.00484   -0.00648    0.02783
 26 Pd    0.01473   -0.00992    0.00450
 27 Pd    0.02114    0.01119    0.00986
 28 Pd   -0.00155    0.00397    0.02441
 29 Pd    0.00527    0.00517   -0.00838
 30 Pd   -0.00495    0.01360   -0.01191
 31 Pd    0.01147   -0.01266    0.00038
 32 Pd   -0.00801   -0.00015    0.00308
 33 Pd   -0.00185    0.00107   -0.03471
 34 Au   -0.00448    0.00729    0.00266
 35 Pd    0.00095    0.00681    0.01255
 36 Pd    0.00714   -0.01290   -0.01625
 37 Pd   -0.01054    0.00419    0.03416

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.669    24.668   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     79.183    79.183   1.3% ||
Hamiltonian:                                15.658     0.064   0.0% |
 Atomic:                                     5.073     4.150   0.1% |
  XC Correction:                             0.923     0.923   0.0% |
 Calculate atomic Hamiltonians:              5.742     5.742   0.1% |
 Communicate:                                0.294     0.294   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 4.439     4.439   0.1% |
LCAO initialization:                        62.235     0.313   0.0% |
 LCAO eigensolver:                           3.884     0.002   0.0% |
  Calculate projections:                     0.025     0.025   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.244     0.244   0.0% |
  Potential matrix:                          3.555     3.555   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              57.096    57.096   0.9% |
 Set positions (LCAO WFS):                   0.943     0.189   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.512     0.512   0.0% |
  ST tci:                                    0.185     0.185   0.0% |
  mktci:                                     0.055     0.055   0.0% |
PWDescriptor:                                0.842     0.842   0.0% |
Redistribute:                                0.343     0.343   0.0% |
SCF-cycle:                                5922.346   497.655   8.1% |--|
 Davidson:                                4647.731   920.735  15.0% |-----|
  Apply H:                                 515.072   503.887   8.2% |--|
   HMM T:                                   11.184    11.184   0.2% |
  Subspace diag:                           818.673     0.040   0.0% |
   calc_h_matrix:                          618.006   127.933   2.1% ||
    Apply H:                               490.073   478.105   7.8% |--|
     HMM T:                                 11.968    11.968   0.2% |
   diagonalize:                             24.138    24.138   0.4% |
   rotate_psi:                             176.489   176.489   2.9% ||
  calc. matrices:                         1803.912   812.488  13.2% |----|
   Apply H:                                991.424   968.872  15.8% |-----|
    HMM T:                                  22.552    22.552   0.4% |
  diagonalize:                             232.299   232.299   3.8% |-|
  rotate_psi:                              357.040   357.040   5.8% |-|
 Density:                                  455.966     0.007   0.0% |
  Atomic density matrices:                   1.237     1.237   0.0% |
  Mix:                                     169.907   169.907   2.8% ||
  Multipole moments:                         0.101     0.101   0.0% |
  Pseudo density:                          284.715   284.707   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              305.394     1.529   0.0% |
  Atomic:                                   64.517    44.531   0.7% |
   XC Correction:                           19.986    19.986   0.3% |
  Calculate atomic Hamiltonians:           132.584   132.584   2.2% ||
  Communicate:                               2.787     2.787   0.0% |
  Poisson:                                   1.031     1.031   0.0% |
  XC 3D grid:                              102.946   102.946   1.7% ||
 Orthonormalize:                            15.600     0.003   0.0% |
  calc_s_matrix:                             2.662     2.662   0.0% |
  inverse-cholesky:                          0.205     0.205   0.0% |
  projections:                               8.676     8.676   0.1% |
  rotate_psi_s:                              4.054     4.054   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.969    29.969   0.5% |
-------------------------------------------------------------------
Total:                                              6135.246 100.0%

Memory usage: 899.10 MiB
Date: Sat Mar 25 17:56:50 2023
