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

User:   lacmarco@node503.cluster
Date:   Mon Mar 27 07:32:40 2023
Arch:   x86_64
Pid:    32356
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8007837.612181

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.62 MiB
  Calculator: 471.47 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PAu             Pd             
           Pd             Pd                   
                   Au     Au                   
             Pd     Pd             Pd          
              Pd      Au    PAu                
        Pd             Pd             Pd       
                PPd    Pd       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)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:34:43  -144.151110
iter:   2 07:35:33  -135.328000  -1.36  -1.21
iter:   3 07:36:22  -159.114588  -1.25  -1.27
iter:   4 07:37:12  -129.711016  -1.26  -1.19
iter:   5 07:38:01  -120.428732  -0.74  -1.36
iter:   6 07:38:51  -115.356203  -1.77  -1.73
iter:   7 07:39:41  -113.823198  -2.31  -1.81
iter:   8 07:40:31  -114.309263  -2.10  -1.84
iter:   9 07:41:20  -112.590786  -2.61  -1.87
iter:  10 07:42:10  -111.950759  -2.42  -1.94
iter:  11 07:42:59  -111.933550  -2.42  -2.03
iter:  12 07:43:48  -111.769264c -3.02  -2.10
iter:  13 07:44:38  -111.606933  -2.79  -2.20
iter:  14 07:45:27  -111.694767c -3.31  -2.50
iter:  15 07:46:18  -111.581284c -3.67  -2.49
iter:  16 07:47:07  -111.531370c -3.85  -2.67
iter:  17 07:47:57  -111.524003c -3.93  -2.98
iter:  18 07:48:47  -111.525338c -4.28  -3.19
iter:  19 07:49:37  -111.524149c -5.07  -3.30
iter:  20 07:50:26  -111.523691c -5.34  -3.34
iter:  21 07:51:15  -111.523054c -5.35  -3.45
iter:  22 07:52:06  -111.523335c -5.53  -3.47
iter:  23 07:52:55  -111.522446c -5.79  -3.52
iter:  24 07:53:45  -111.522606c -5.99  -3.66
iter:  25 07:54:34  -111.523017c -5.89  -3.77
iter:  26 07:55:24  -111.523112c -6.41  -3.92
iter:  27 07:56:14  -111.523456c -6.48  -4.03c
iter:  28 07:57:05  -111.523062c -6.42  -3.99
iter:  29 07:57:53  -111.523080c -7.05  -4.10c
iter:  30 07:58:43  -111.523046c -7.07  -4.23c
iter:  31 07:59:33  -111.522927c -6.99  -4.26c
iter:  32 08:00:22  -111.522885c -7.04  -4.36c
iter:  33 08:01:12  -111.522870c -7.28  -4.50c
iter:  34 08:02:01  -111.522981c -7.19  -4.63c
iter:  35 08:02:51  -111.522911c -8.01c -4.62c

Converged after 35 iterations.

Dipole moment: (1.240339, 1.186425, -0.139380) |e|*Ang

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

Kinetic:       -176.709318
Potential:      +10.694041
External:        +0.000000
XC:             +58.657138
Entropy (-ST):   -2.210954
Local:           -3.059295
--------------------------
Free energy:   -112.628388
Extrapolated:  -111.522911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.38250    1.48059
  0   293     -0.33722    1.28888
  0   294     -0.30449    1.13290
  0   295     -0.28626    1.04250

  1   292     -0.37035    1.43253
  1   293     -0.33678    1.28686
  1   294     -0.31051    1.16234
  1   295     -0.29349    1.07851


Fermi level: -0.27775

No gap

Forces in eV/Ang:
  0 Pd    0.27722    0.09093    0.60093
  1 Pd    0.05992   -0.10858    0.33496
  2 Pd   -0.13432   -0.09427   -0.07896
  3 Pd    0.03716    0.12867   -0.04521
  4 Pd    0.00041   -0.12739   -0.51063
  5 Pd    0.00542    0.01416   -0.36341
  6 Au    0.02469    0.11946   -0.31398
  7 Pd   -0.15670   -0.26597   -0.37257
  8 Pd   -0.07780   -0.14858    0.00899
  9 Pd    0.05203    0.07755   -0.10661
 10 Au   -0.08179   -0.09651   -0.16457
 11 Pd    0.04186    0.01330    0.05673
 12 Au    0.07104    0.06847    0.19431
 13 Pd   -0.10166   -0.35522   -0.08778
 14 Pd    0.07696    0.17757    0.01590
 15 Pd   -0.21231    0.05870    0.25772
 16 Au   -0.09876   -0.07195    0.22998
 17 Pd    0.14732    0.26796    0.33734
 18 Pd    0.13345    0.06867    0.57176
 19 Pd    0.09612    0.09876    0.37161
 20 Pd    0.10362    0.01418    0.11168
 21 Pd   -0.11430    0.00639    0.00160
 22 Pd   -0.00730   -0.06525    0.02095
 23 Pd    0.06256    0.07767   -0.14925
 24 Pd    0.03521    0.06310    0.14138
 25 Pd   -0.16827   -0.01332    0.03245
 26 Au    0.13626    0.01407   -0.64013
 27 Pd   -0.03727    0.02249   -0.29069
 28 Pd   -0.16075    0.05452   -0.19059
 29 Au    0.01420   -0.04133    0.01778
 30 Pd    0.15332    0.38073    0.14905
 31 Au   -0.07747   -0.08808    0.19357
 32 Pd    0.02817    0.06298    0.09718
 33 Pd    0.09785   -0.07232    0.18493
 34 Pd    0.10438   -0.15296    0.15937
 35 Pd   -0.02057   -0.03855    0.35060
 36 Pd    0.01967   -0.05797   -0.09222
 37 Pd   -0.09683    0.02646   -0.47655
 38 Pd   -0.23352   -0.11306   -0.59421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307371    0.009093   10.129107    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080473    2.187354   10.102510    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573968    4.020628   10.880344    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796283    1.844710   10.883718    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279690    3.650947   11.656402    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485358    1.466890   11.671124    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.974367    3.309264   12.495292    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161395    1.072509   12.489433    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682204    2.916091   13.346814    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900354    0.740492   13.335254    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374053    2.554930   14.148683    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591586    0.367699   14.170813    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.081585    2.205059   15.003796    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269483   -0.035522   14.975587    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800263    1.849600   15.805180    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566169    4.035926   15.829362    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.474940    1.458280   16.645814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294381    3.690483   16.656550    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190410    1.105973   17.499217    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981509    3.307194   17.479202    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905514    0.734155   18.272434    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678554    2.931588   18.261427    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586670    0.359843   19.082586    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388488    2.572348   19.065567    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872835    4.402733   10.083152    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647319    6.593304   10.072259    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.395858    6.229675   10.824226    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.070754    5.864148   11.678395    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750655    5.500982   12.507630    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.486237    5.125029   13.347693    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192397    4.800866   14.180045    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.656400    6.585828   15.003722    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872131    4.402722   14.994083    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392017    6.221035   15.822084    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084919    5.846603   16.638753    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.764673    5.491675   17.477101    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486784    5.123364   18.252045    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.167382    4.765438   19.032836    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.948546    6.949699   19.021071    ( 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 08:04:08  -122.023507  -1.33
iter:   2 08:04:59  -157.394147  -1.06  -1.72
iter:   3 08:05:51  -117.283621  -1.51  -1.40
iter:   4 08:06:43  -113.655909  -2.21  -1.92
iter:   5 08:07:34  -112.466941  -2.65  -2.12
iter:   6 08:08:26  -112.097479  -3.59  -2.26
iter:   7 08:09:17  -111.915418  -2.85  -2.46
iter:   8 08:10:08  -111.841879c -3.95  -2.58
iter:   9 08:10:59  -111.823254c -3.52  -2.74
iter:  10 08:11:50  -111.807119c -4.08  -2.86
iter:  11 08:12:42  -111.813854c -4.55  -3.01
iter:  12 08:13:33  -111.803684c -4.85  -2.96
iter:  13 08:14:24  -111.801730c -4.58  -3.13
iter:  14 08:15:15  -111.801722c -4.68  -3.26
iter:  15 08:16:07  -111.801252c -5.32  -3.47
iter:  16 08:16:59  -111.801231c -5.26  -3.49
iter:  17 08:17:51  -111.800577c -5.39  -3.65
iter:  18 08:18:42  -111.800634c -5.63  -3.75
iter:  19 08:19:34  -111.800791c -6.05  -3.75
iter:  20 08:20:26  -111.800440c -6.22  -3.81
iter:  21 08:21:17  -111.800334c -6.31  -4.02c
iter:  22 08:22:09  -111.800219c -6.47  -4.18c
iter:  23 08:23:01  -111.800279c -6.86  -4.28c
iter:  24 08:23:55  -111.800323c -7.03  -4.38c
iter:  25 08:24:47  -111.800229c -7.14  -4.36c
iter:  26 08:25:37  -111.800371c -7.00  -4.34c
iter:  27 08:26:30  -111.800354c -7.42c -4.72c

Converged after 27 iterations.

Dipole moment: (3.023197, 2.616461, -0.304760) |e|*Ang

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

Kinetic:       -180.264324
Potential:      +13.645798
External:        +0.000000
XC:             +58.979637
Entropy (-ST):   -2.205967
Local:           -3.058482
--------------------------
Free energy:   -112.903337
Extrapolated:  -111.800354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.38367    1.45580
  0   293     -0.35202    1.32187
  0   294     -0.31091    1.12749
  0   295     -0.29701    1.05862

  1   292     -0.38108    1.44548
  1   293     -0.34263    1.27919
  1   294     -0.31377    1.14157
  1   295     -0.29434    1.04531


Fermi level: -0.28527

No gap

Forces in eV/Ang:
  0 Pd    0.11540    0.02056    0.16304
  1 Pd    0.08176   -0.06259    0.05425
  2 Pd   -0.01560    0.01223   -0.02709
  3 Pd    0.05168    0.01819   -0.08486
  4 Pd   -0.06213    0.01405   -0.24661
  5 Pd   -0.07770    0.04365   -0.23284
  6 Au   -0.14742    0.02764    0.15398
  7 Pd   -0.02320    0.05725    0.16442
  8 Pd   -0.02624   -0.00174    0.01125
  9 Pd    0.00276   -0.03357   -0.01458
 10 Au    0.12602    0.01224    0.02541
 11 Pd   -0.05805   -0.03153   -0.08653
 12 Au   -0.11028   -0.00300    0.01986
 13 Pd    0.03742    0.04048    0.03319
 14 Pd   -0.03014   -0.00963    0.01818
 15 Pd    0.00463   -0.01817    0.07020
 16 Au    0.14428    0.00178   -0.00691
 17 Pd    0.00746   -0.07018   -0.09213
 18 Pd    0.13494    0.10093    0.18395
 19 Pd    0.10381   -0.01268    0.26322
 20 Pd    0.08069    0.00458    0.08625
 21 Pd   -0.06550   -0.00627    0.12018
 22 Pd   -0.07314    0.01368    0.07760
 23 Pd   -0.01568    0.06746   -0.00823
 24 Pd    0.03584   -0.00097   -0.06405
 25 Pd    0.09345   -0.05137   -0.01176
 26 Au    0.00300   -0.04252   -0.32299
 27 Pd   -0.22977   -0.05042   -0.11828
 28 Pd    0.03984    0.03735    0.03411
 29 Au    0.03816    0.01316   -0.10868
 30 Pd    0.00035   -0.02748   -0.02635
 31 Au   -0.01783    0.06043    0.05946
 32 Pd    0.01009   -0.03443    0.02168
 33 Pd   -0.02805   -0.01512    0.02706
 34 Pd    0.13623   -0.00488   -0.08274
 35 Pd    0.03807   -0.01002    0.27297
 36 Pd   -0.07654   -0.00643    0.02901
 37 Pd   -0.05656    0.02252   -0.11067
 38 Pd   -0.17703   -0.07343   -0.23975

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330032    0.014310   10.167064    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092652    2.176250   10.118973    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568155    4.019518   10.874630    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803961    1.850695   10.871560    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271740    3.649130   11.610300    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475556    1.472885   11.630967    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.956177    3.316198   12.506106    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153972    1.072293   12.499922    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676632    2.911649   13.348512    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902184    0.738392   13.330359    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.387879    2.553757   14.147265    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585337    0.364036   14.161336    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.069471    2.206619   15.011860    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271391   -0.040422   14.977347    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798587    1.853408   15.807961    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560732    4.035264   15.845677    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.490623    1.456464   16.651459    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299520    3.689100   16.654325    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211490    1.120856   17.539026    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997541    3.308374   17.523484    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918795    0.735145   18.286658    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666915    2.930966   18.276872    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577091    0.359743   19.093125    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388256    2.583198   19.060274    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878427    4.404401   10.078959    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.654516    6.586343   10.071673    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.400113    6.224626   10.764660    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040253    5.858326   11.654984    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751194    5.507316   12.506589    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.491530    5.125541   13.334271    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196796    4.808157   14.180901    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651915    6.591071   15.016838    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874223    4.400097   14.999622    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391201    6.217044   15.830803    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105340    5.841634   16.632676    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768967    5.489296   17.522035    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477534    5.120895   18.253143    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157384    4.769076   19.005122    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.919229    6.937079   18.973474    ( 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 08:27:48  -115.568685  -1.72
iter:   2 08:28:40  -134.975405  -1.47  -1.93
iter:   3 08:29:30  -113.982872  -1.93  -1.58
iter:   4 08:30:22  -112.311835  -2.59  -2.14
iter:   5 08:31:13  -112.012513  -3.20  -2.42
iter:   6 08:32:05  -111.973573  -3.97  -2.64
iter:   7 08:32:56  -111.932961c -3.76  -2.76
iter:   8 08:33:48  -111.924006c -4.23  -2.93
iter:   9 08:34:39  -111.917653c -4.22  -3.02
iter:  10 08:35:30  -111.916722c -4.73  -3.21
iter:  11 08:36:20  -111.916584c -5.20  -3.26
iter:  12 08:37:12  -111.914219c -4.68  -3.34
iter:  13 08:38:03  -111.915620c -5.27  -3.57
iter:  14 08:38:56  -111.914601c -5.64  -3.59
iter:  15 08:39:47  -111.913801c -5.76  -3.52
iter:  16 08:40:39  -111.913632c -5.71  -3.77
iter:  17 08:41:31  -111.913716c -6.03  -4.03c
iter:  18 08:42:23  -111.913696c -6.51  -4.14c
iter:  19 08:43:16  -111.913745c -6.82  -4.19c
iter:  20 08:44:08  -111.913747c -6.78  -4.28c
iter:  21 08:45:01  -111.913654c -6.73  -4.35c
iter:  22 08:45:53  -111.913741c -7.39  -4.44c
iter:  23 08:46:46  -111.913701c -7.50c -4.56c

Converged after 23 iterations.

Dipole moment: (3.276766, 2.993900, -0.347525) |e|*Ang

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

Kinetic:       -183.823760
Potential:      +16.515147
External:        +0.000000
XC:             +59.545236
Entropy (-ST):   -2.185059
Local:           -3.057794
--------------------------
Free energy:   -113.006230
Extrapolated:  -111.913701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39216    1.44411
  0   293     -0.36743    1.33964
  0   294     -0.31967    1.11437
  0   295     -0.30836    1.05823

  1   292     -0.39255    1.44566
  1   293     -0.35359    1.27704
  1   294     -0.32648    1.14785
  1   295     -0.30149    1.02396


Fermi level: -0.29670

No gap

Forces in eV/Ang:
  0 Pd    0.05007   -0.00991   -0.02478
  1 Pd    0.09544   -0.03026    0.00458
  2 Pd    0.00724    0.04154   -0.01787
  3 Pd   -0.02878    0.02049   -0.01328
  4 Pd   -0.08589   -0.00629   -0.11032
  5 Pd   -0.03638    0.04554   -0.05622
  6 Au   -0.02791    0.02210    0.07832
  7 Pd   -0.00279    0.06882    0.19927
  8 Pd    0.03730    0.04077   -0.00076
  9 Pd    0.00168   -0.02372   -0.02258
 10 Au   -0.06929    0.05304   -0.07727
 11 Pd   -0.00902    0.01894   -0.10151
 12 Au    0.04236   -0.01986    0.10000
 13 Pd    0.01750    0.05497    0.01062
 14 Pd   -0.01901   -0.05223    0.03866
 15 Pd    0.03458   -0.01554   -0.03334
 16 Au    0.03776   -0.03068   -0.03012
 17 Pd    0.00021   -0.05673   -0.12609
 18 Pd    0.14899    0.09937    0.00574
 19 Pd    0.03317   -0.02129    0.09329
 20 Pd    0.04070   -0.01887    0.06086
 21 Pd    0.04561   -0.04483    0.09134
 22 Pd   -0.06466    0.03557   -0.00797
 23 Pd   -0.05432    0.04717    0.02782
 24 Pd   -0.00392   -0.03720    0.01464
 25 Pd    0.11308   -0.01993    0.00425
 26 Au   -0.05149   -0.01932   -0.16932
 27 Pd   -0.11101   -0.03812    0.00140
 28 Pd   -0.01539   -0.01398    0.04235
 29 Au    0.01956   -0.01463   -0.06356
 30 Pd   -0.05830   -0.04138   -0.05082
 31 Au    0.01686    0.00464    0.06005
 32 Pd    0.03286   -0.03783    0.06251
 33 Pd    0.00202    0.01551   -0.03523
 34 Pd    0.03055   -0.01671   -0.19113
 35 Pd    0.06299    0.00325    0.10224
 36 Pd   -0.04645   -0.00240    0.04827
 37 Pd   -0.05682    0.01649    0.00505
 38 Pd   -0.12896   -0.02073    0.03826

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350212    0.016195   10.186859    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112280    2.165972   10.131153    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564911    4.023761   10.868596    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802926    1.858077   10.864570    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256059    3.645351   11.568897    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466777    1.482065   11.602315    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946103    3.323993   12.516219    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148273    1.077986   12.527127    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678976    2.913683   13.349140    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903970    0.735433   13.323421    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380815    2.559672   14.132290    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582538    0.365851   14.143746    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072886    2.205351   15.033072    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272930   -0.039980   14.978038    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796473    1.849930   15.815021    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560388    4.033709   15.850759    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500033    1.449970   16.652852    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303877    3.684708   16.640393    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.243537    1.142164   17.563555    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009749    3.307283   17.559291    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.931315    0.732891   18.302679    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667781    2.924109   18.296004    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563909    0.363938   19.095935    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381076    2.595402   19.060051    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880382    4.400465   10.082157    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671131    6.580702   10.072672    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.396185    6.220211   10.707469    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012329    5.850959   11.642065    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746284    5.508346   12.509312    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.496554    5.122801   13.320359    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192188    4.811030   14.176119    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651563    6.592062   15.033769    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880384    4.394579   15.012635    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392915    6.216749   15.831712    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118816    5.834753   16.604539    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779585    5.488295   17.559052    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467676    5.118677   18.259199    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143690    4.773277   18.988051    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.885619    6.927634   18.952487    ( 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 08:48:03  -113.309566  -1.89
iter:   2 08:48:56  -116.808214  -2.06  -2.14
iter:   3 08:49:48  -114.035625  -2.33  -1.93
iter:   4 08:50:40  -112.029606  -3.13  -2.10
iter:   5 08:51:32  -112.011089  -3.53  -2.80
iter:   6 08:52:24  -111.986847c -4.15  -2.82
iter:   7 08:53:15  -111.979966c -4.29  -2.99
iter:   8 08:54:07  -111.976989c -4.26  -3.11
iter:   9 08:55:00  -111.981755c -4.78  -3.25
iter:  10 08:55:51  -111.976343c -5.17  -3.16
iter:  11 08:56:43  -111.974435c -4.84  -3.31
iter:  12 08:57:34  -111.973488c -5.17  -3.61
iter:  13 08:58:26  -111.973822c -5.66  -3.63
iter:  14 08:59:17  -111.973527c -5.77  -3.76
iter:  15 09:00:08  -111.974288c -5.71  -3.85
iter:  16 09:01:00  -111.973521c -6.29  -3.72
iter:  17 09:01:54  -111.973313c -6.21  -3.94
iter:  18 09:02:47  -111.973393c -6.34  -4.10c
iter:  19 09:03:40  -111.973221c -6.74  -4.19c
iter:  20 09:04:32  -111.973279c -6.84  -4.27c
iter:  21 09:05:25  -111.973267c -7.10  -4.53c
iter:  22 09:06:18  -111.973327c -7.32  -4.70c
iter:  23 09:07:09  -111.973303c -7.58c -4.65c

Converged after 23 iterations.

Dipole moment: (2.993229, 3.184406, -0.370305) |e|*Ang

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

Kinetic:       -187.429207
Potential:      +19.485843
External:        +0.000000
XC:             +60.101687
Entropy (-ST):   -2.162451
Local:           -3.050401
--------------------------
Free energy:   -113.054528
Extrapolated:  -111.973303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40458    1.44076
  0   293     -0.38535    1.36009
  0   294     -0.33193    1.10948
  0   295     -0.32068    1.05360

  1   292     -0.40459    1.44077
  1   293     -0.36799    1.28231
  1   294     -0.34153    1.15662
  1   295     -0.31246    1.01255


Fermi level: -0.30995

No gap

Forces in eV/Ang:
  0 Pd    0.03021   -0.01048   -0.04243
  1 Pd    0.03866   -0.02073    0.00409
  2 Pd   -0.00341    0.03533   -0.03409
  3 Pd   -0.01948    0.00835    0.02693
  4 Pd   -0.01588   -0.02312   -0.03461
  5 Pd   -0.00284   -0.02169    0.00633
  6 Au   -0.00920   -0.01304    0.07618
  7 Pd    0.02093    0.03667    0.07200
  8 Pd   -0.02897    0.04141   -0.01141
  9 Pd   -0.00198   -0.00887    0.01466
 10 Au   -0.02403    0.01454   -0.01550
 11 Pd   -0.00915    0.01307   -0.07832
 12 Au    0.03581    0.00557    0.01002
 13 Pd    0.00850    0.05860   -0.01124
 14 Pd    0.03930   -0.05367    0.03185
 15 Pd    0.04623   -0.03063   -0.02538
 16 Au    0.02478    0.00030   -0.04585
 17 Pd   -0.04510   -0.03039   -0.06834
 18 Pd    0.00615    0.01750    0.01070
 19 Pd    0.01905    0.03760    0.02234
 20 Pd    0.00407   -0.02302    0.05656
 21 Pd    0.07475   -0.02174    0.03764
 22 Pd   -0.01996    0.00829   -0.03860
 23 Pd   -0.03134   -0.00140    0.01263
 24 Pd   -0.02113   -0.00865    0.02909
 25 Pd    0.00883    0.00801    0.01195
 26 Au    0.00032    0.00401   -0.04776
 27 Pd   -0.02079    0.00401    0.02430
 28 Pd   -0.01530   -0.00669    0.04739
 29 Au   -0.01643    0.07500   -0.04414
 30 Pd   -0.04035   -0.06634   -0.07734
 31 Au    0.03339   -0.05459    0.00267
 32 Pd    0.03511   -0.02834    0.03195
 33 Pd    0.00036    0.00295   -0.05889
 34 Pd    0.00066    0.00331   -0.05530
 35 Pd   -0.00076    0.01461    0.00762
 36 Pd    0.00606   -0.00318    0.02889
 37 Pd   -0.04541    0.01448    0.01340
 38 Pd   -0.06250    0.01910    0.07527

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.361812    0.016062   10.191445    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.122972    2.159545   10.137321    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562615    4.028864   10.861859    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800874    1.861915   10.865503    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249920    3.640636   11.549106    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463761    1.481667   11.591995    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.941390    3.325069   12.527907    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148483    1.082782   12.541613    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674751    2.918592   13.347918    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904496    0.733829   13.322973    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376731    2.562321   14.126031    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580425    0.367780   14.128960    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.077850    2.206296   15.040610    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274039   -0.034187   14.976368    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801564    1.843158   15.821127    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565030    4.029497   15.851027    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.506127    1.448103   16.648593    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299897    3.680923   16.629731    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.253604    1.150627   17.576309    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016690    3.312701   17.575376    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.936130    0.729457   18.315427    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676533    2.919689   18.306414    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557594    0.365619   19.092280    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375610    2.599090   19.060529    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878578    4.398905   10.087149    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675611    6.579949   10.074613    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.396408    6.219474   10.680791    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.000928    5.849567   11.639237    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742395    5.508442   12.515227    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.495913    5.132134   13.310457    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186889    4.805225   14.165504    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.655235    6.584895   15.039788    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886744    4.389690   15.020667    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393765    6.216402   15.825606    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.123943    5.832549   16.591365    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782003    5.489663   17.573363    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465741    5.117283   18.264010    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133352    4.776551   18.981581    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.866479    6.926603   18.951340    ( 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 09:08:27  -112.154254  -2.52
iter:   2 09:09:20  -112.124859  -3.02  -2.61
iter:   3 09:10:12  -112.316021c -3.47  -2.69
iter:   4 09:11:04  -112.012899  -3.82  -2.41
iter:   5 09:11:56  -111.995066  -4.60  -3.00
iter:   6 09:12:49  -111.993358c -4.80  -3.27
iter:   7 09:13:41  -111.991830c -4.85  -3.37
iter:   8 09:14:33  -111.991087c -5.12  -3.52
iter:   9 09:15:26  -111.991440c -5.56  -3.65
iter:  10 09:16:19  -111.991383c -5.40  -3.67
iter:  11 09:17:12  -111.990071c -5.93  -3.74
iter:  12 09:18:03  -111.990515c -6.09  -3.89
iter:  13 09:18:56  -111.990430c -6.35  -4.10c
iter:  14 09:19:49  -111.990466c -6.42  -4.24c
iter:  15 09:20:42  -111.990410c -6.61  -4.37c
iter:  16 09:21:34  -111.990399c -7.11  -4.39c
iter:  17 09:22:26  -111.990399c -7.37  -4.52c
iter:  18 09:23:16  -111.990355c -7.36  -4.55c
iter:  19 09:24:06  -111.990434c -7.57c -4.78c

Converged after 19 iterations.

Dipole moment: (2.801468, 2.997552, -0.349194) |e|*Ang

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

Kinetic:       -188.843252
Potential:      +20.640210
External:        +0.000000
XC:             +60.337464
Entropy (-ST):   -2.152679
Local:           -3.048517
--------------------------
Free energy:   -113.066773
Extrapolated:  -111.990434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41209    1.44595
  0   293     -0.39428    1.37189
  0   294     -0.33724    1.10504
  0   295     -0.32577    1.04802

  1   292     -0.40910    1.43391
  1   293     -0.37503    1.28614
  1   294     -0.34767    1.15627
  1   295     -0.31792    1.00882


Fermi level: -0.31616

No gap

Forces in eV/Ang:
  0 Pd    0.00936   -0.00481   -0.01755
  1 Pd    0.00464   -0.00166    0.00756
  2 Pd   -0.00181    0.01200   -0.01152
  3 Pd   -0.00369    0.00812    0.03934
  4 Pd    0.00391   -0.01585    0.00333
  5 Pd    0.01570   -0.01651    0.02284
  6 Au    0.00094   -0.00815    0.00775
  7 Pd    0.01227    0.00162   -0.01638
  8 Pd   -0.00244    0.02965   -0.00648
  9 Pd   -0.00604    0.01095    0.01804
 10 Au   -0.02515    0.02831   -0.02966
 11 Pd    0.00872    0.01475   -0.03738
 12 Au    0.03268   -0.01772    0.03805
 13 Pd    0.00246    0.00574    0.00574
 14 Pd    0.02478   -0.03030    0.03071
 15 Pd    0.02399   -0.01981   -0.00940
 16 Au    0.01064   -0.01691   -0.02793
 17 Pd   -0.00951    0.00344   -0.00893
 18 Pd   -0.02265   -0.01573   -0.00043
 19 Pd    0.00469    0.02424   -0.01317
 20 Pd   -0.02829   -0.00683    0.01170
 21 Pd    0.03722    0.00106   -0.01057
 22 Pd    0.00833   -0.01117   -0.04798
 23 Pd   -0.00020   -0.02024    0.00452
 24 Pd   -0.03161    0.00370    0.04210
 25 Pd   -0.02837    0.01026    0.02169
 26 Au    0.01525   -0.00143   -0.00000
 27 Pd    0.03466    0.00832    0.01335
 28 Pd   -0.02233   -0.00047    0.02034
 29 Au   -0.00758    0.01077   -0.04386
 30 Pd   -0.01600   -0.01072   -0.03742
 31 Au   -0.00502   -0.00351    0.01749
 32 Pd    0.00795   -0.00323    0.02884
 33 Pd    0.02048   -0.00664   -0.03552
 34 Pd   -0.02058    0.00011    0.00372
 35 Pd   -0.01913    0.01701   -0.02366
 36 Pd    0.01275    0.00188   -0.00342
 37 Pd   -0.02488    0.00273   -0.00156
 38 Pd   -0.01652    0.02059    0.05368

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365266    0.015419   10.190074    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125779    2.158024   10.139263    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562039    4.031449   10.859148    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800158    1.863573   10.870299    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249038    3.637959   11.545472    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464866    1.479678   11.592462    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.940109    3.324235   12.531904    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150120    1.084347   12.543253    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673631    2.923321   13.346914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903809    0.734685   13.325172    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373351    2.566442   14.121443    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580865    0.369847   14.121206    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.082390    2.204221   15.046586    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274776   -0.031884   14.976948    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805416    1.837926   15.826112    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569099    4.026137   15.849887    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509161    1.445749   16.644087    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297837    3.680129   16.625966    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.253020    1.150552   17.578702    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018826    3.316583   17.577287    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933719    0.727961   18.319462    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682690    2.918952   18.307478    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557191    0.364673   19.085904    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374432    2.597436   19.061299    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874422    4.398999   10.092932    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673435    6.580919   10.077582    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.398204    6.219009   10.675325    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002326    5.850145   11.640257    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739197    5.508468   12.519161    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.494962    5.135335   13.302805    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183757    4.802322   14.158636    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.655341    6.583372   15.043077    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888939    4.388186   15.025715    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396256    6.215542   15.819968    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122718    5.832284   16.588897    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780247    5.492025   17.573694    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466680    5.117286   18.264691    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128235    4.777557   18.980282    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.860470    6.928823   18.957561    ( 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 09:25:22  -112.178655  -3.22
iter:   2 09:26:13  -117.408368  -2.50  -2.53
iter:   3 09:27:03  -112.117649  -2.94  -1.88
iter:   4 09:27:54  -112.001477  -3.79  -2.68
iter:   5 09:28:45  -111.995720c -4.53  -3.29
iter:   6 09:29:35  -111.995535c -5.37  -3.59
iter:   7 09:30:26  -111.995363c -5.54  -3.67
iter:   8 09:31:15  -111.994876c -5.78  -3.85
iter:   9 09:32:05  -111.994988c -6.18  -4.04c
iter:  10 09:32:54  -111.994659c -6.22  -4.15c
iter:  11 09:33:43  -111.994683c -6.67  -4.29c
iter:  12 09:34:32  -111.994612c -6.61  -4.41c
iter:  13 09:35:22  -111.994556c -7.25  -4.34c
iter:  14 09:36:11  -111.994608c -7.36  -4.56c
iter:  15 09:36:59  -111.994585c -7.35  -4.59c
iter:  16 09:37:47  -111.994625c -7.82c -4.90c

Converged after 16 iterations.

Dipole moment: (2.871169, 2.826216, -0.329109) |e|*Ang

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

Kinetic:       -188.869969
Potential:      +20.656793
External:        +0.000000
XC:             +60.338850
Entropy (-ST):   -2.152586
Local:           -3.044006
--------------------------
Free energy:   -113.070918
Extrapolated:  -111.994625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41421    1.45013
  0   293     -0.39630    1.37597
  0   294     -0.33743    1.10067
  0   295     -0.32633    1.04545

  1   292     -0.40910    1.42954
  1   293     -0.37593    1.28533
  1   294     -0.34809    1.15308
  1   295     -0.31931    1.01039


Fermi level: -0.31723

No gap

Forces in eV/Ang:
  0 Pd   -0.00688   -0.00031   -0.00909
  1 Pd   -0.00530    0.00491   -0.00013
  2 Pd   -0.00310   -0.00348   -0.01418
  3 Pd    0.00812    0.00016    0.02719
  4 Pd    0.01097   -0.00274   -0.00515
  5 Pd    0.01015   -0.00285    0.00331
  6 Au   -0.00119   -0.00659    0.00725
  7 Pd   -0.00106   -0.00428   -0.01408
  8 Pd   -0.00597    0.00888    0.00409
  9 Pd   -0.00121    0.01168    0.01443
 10 Au    0.01415    0.00289   -0.01873
 11 Pd    0.00818    0.00891   -0.01459
 12 Au   -0.00008    0.00109    0.01566
 13 Pd   -0.00560   -0.00910   -0.00525
 14 Pd    0.01440   -0.00568    0.00892
 15 Pd    0.00127    0.00622   -0.00557
 16 Au    0.00848   -0.00558   -0.01807
 17 Pd    0.00990    0.00491    0.00744
 18 Pd   -0.02310   -0.01075    0.00980
 19 Pd    0.00045    0.00209   -0.00354
 20 Pd   -0.01395    0.00475    0.00360
 21 Pd    0.00439    0.00599   -0.01629
 22 Pd   -0.00077   -0.00809   -0.03244
 23 Pd    0.00450   -0.01077   -0.00167
 24 Pd   -0.01771    0.00212    0.02396
 25 Pd   -0.00775    0.00087    0.02205
 26 Au    0.00879   -0.00168   -0.00125
 27 Pd    0.02642    0.00720    0.00005
 28 Pd   -0.00997    0.00501    0.01142
 29 Au   -0.00931    0.01145   -0.02209
 30 Pd    0.00957    0.00874   -0.00902
 31 Au    0.00568   -0.01409    0.01034
 32 Pd   -0.00589   -0.00369    0.00870
 33 Pd    0.00142   -0.01372   -0.02516
 34 Pd   -0.01362   -0.00635    0.02150
 35 Pd   -0.00728    0.00526   -0.00813
 36 Pd   -0.00327    0.00456   -0.01479
 37 Pd   -0.00877   -0.00347   -0.00286
 38 Pd   -0.00123    0.00747    0.02444

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.929    16.929   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     94.562    94.562   1.3% ||
Hamiltonian:                                14.738     0.071   0.0% |
 Atomic:                                     2.027     0.924   0.0% |
  XC Correction:                             1.103     1.103   0.0% |
 Calculate atomic Hamiltonians:              7.947     7.947   0.1% |
 Communicate:                                0.113     0.113   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 4.527     4.527   0.1% |
LCAO initialization:                        64.370     0.415   0.0% |
 LCAO eigensolver:                           5.651     0.002   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.045     0.045   0.0% |
  Distribute overlap matrix:                 0.526     0.526   0.0% |
  Orbital Layouts:                           0.368     0.368   0.0% |
  Potential matrix:                          4.619     4.619   0.1% |
  Sum over cells:                            0.042     0.042   0.0% |
 LCAO to grid:                              56.810    56.810   0.8% |
 Set positions (LCAO WFS):                   1.494     0.373   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.705     0.705   0.0% |
  ST tci:                                    0.323     0.323   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.441     0.441   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                7293.279   203.129   2.7% ||
 Davidson:                                6255.741  1318.790  17.5% |------|
  Apply H:                                 514.051   504.560   6.7% |--|
   HMM T:                                    9.491     9.491   0.1% |
  Subspace diag:                          1033.750     0.035   0.0% |
   calc_h_matrix:                          715.313   194.982   2.6% ||
    Apply H:                               520.331   510.109   6.8% |--|
     HMM T:                                 10.222    10.222   0.1% |
   diagonalize:                             17.726    17.726   0.2% |
   rotate_psi:                             300.676   300.676   4.0% |-|
  calc. matrices:                         2285.835  1235.545  16.4% |------|
   Apply H:                               1050.290  1030.441  13.7% |----|
    HMM T:                                  19.850    19.850   0.3% |
  diagonalize:                             492.857   492.857   6.6% |--|
  rotate_psi:                              610.459   610.459   8.1% |--|
 Density:                                  487.103     0.007   0.0% |
  Atomic density matrices:                   1.482     1.482   0.0% |
  Mix:                                     200.390   200.390   2.7% ||
  Multipole moments:                         0.142     0.142   0.0% |
  Pseudo density:                          285.083   285.076   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              323.055     1.677   0.0% |
  Atomic:                                   45.535    21.251   0.3% |
   XC Correction:                           24.283    24.283   0.3% |
  Calculate atomic Hamiltonians:           172.536   172.536   2.3% ||
  Communicate:                               0.711     0.711   0.0% |
  Poisson:                                   1.151     1.151   0.0% |
  XC 3D grid:                              101.446   101.446   1.3% ||
 Orthonormalize:                            24.251     0.003   0.0% |
  calc_s_matrix:                             4.171     4.171   0.1% |
  inverse-cholesky:                          0.340     0.340   0.0% |
  projections:                              13.132    13.132   0.2% |
  rotate_psi_s:                              6.606     6.606   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.509    36.509   0.5% |
-------------------------------------------------------------------
Total:                                              7520.858 100.0%

Memory usage: 927.19 MiB
Date: Mon Mar 27 09:38:01 2023
