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

User:   lacmarco@node418.cluster
Date:   Mon Mar 27 05:28:20 2023
Arch:   x86_64
Pid:    1665
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: -8766591.846592

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: 173.88 MiB
  Calculator: 464.56 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: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 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: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Au             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Au          
              Pd      Au    PPd                
        Pd             Pd             Au       
                PPd    Au       Au             
           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 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Pd     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 Pd     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 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 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 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 Au    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 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 Au     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 05:30:27  -145.810738
iter:   2 05:31:18  -136.876656  -1.26  -1.20
iter:   3 05:32:09  -133.589939  -1.65  -1.26
iter:   4 05:33:01  -166.941589  -0.88  -1.28
iter:   5 05:33:52  -131.267294  -0.77  -1.21
iter:   6 05:34:43  -121.617536  -1.47  -1.60
iter:   7 05:35:35  -115.642543  -1.72  -1.76
iter:   8 05:36:26  -114.419093  -2.37  -1.80
iter:   9 05:37:18  -114.017711  -1.87  -1.88
iter:  10 05:38:09  -112.543744  -2.70  -1.96
iter:  11 05:39:00  -112.396486  -2.76  -2.07
iter:  12 05:39:51  -112.467852c -3.19  -2.14
iter:  13 05:40:43  -112.268709c -3.43  -2.14
iter:  14 05:41:34  -112.097917  -2.86  -2.22
iter:  15 05:42:25  -112.098137c -3.37  -2.46
iter:  16 05:43:16  -112.072500c -3.80  -2.58
iter:  17 05:44:08  -112.107628c -3.89  -2.69
iter:  18 05:45:00  -112.127226c -3.65  -2.69
iter:  19 05:45:52  -112.058166c -4.19  -2.66
iter:  20 05:46:44  -112.050576c -4.52  -3.00
iter:  21 05:47:35  -112.049829c -4.78  -3.19
iter:  22 05:48:28  -112.049903c -5.14  -3.32
iter:  23 05:49:19  -112.050494c -5.34  -3.41
iter:  24 05:50:12  -112.050419c -5.60  -3.47
iter:  25 05:51:03  -112.050450c -5.49  -3.44
iter:  26 05:51:55  -112.049166c -5.85  -3.57
iter:  27 05:52:57  -112.049109c -5.88  -3.75
iter:  28 05:53:49  -112.048947c -6.24  -3.85
iter:  29 05:54:42  -112.048930c -6.41  -3.94
iter:  30 05:55:35  -112.048730c -6.41  -3.94
iter:  31 05:56:28  -112.048788c -6.66  -3.98
iter:  32 05:57:22  -112.048500c -6.59  -4.15c
iter:  33 05:58:15  -112.048574c -7.18  -4.35c
iter:  34 05:59:09  -112.048576c -7.44c -4.52c

Converged after 34 iterations.

Dipole moment: (0.948521, -0.036196, -0.048761) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -186.934366
Potential:      +24.912403
External:        +0.000000
XC:             +53.582972
Entropy (-ST):   -2.076978
Local:           -2.571096
--------------------------
Free energy:   -113.087065
Extrapolated:  -112.048576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41871    1.49088
  0   288     -0.38407    1.34878
  0   289     -0.37925    1.32744
  0   290     -0.35099    1.19609

  1   287     -0.38047    1.33285
  1   288     -0.34783    1.18083
  1   289     -0.33951    1.14030
  1   290     -0.30259    0.95669


Fermi level: -0.31126

No gap

Forces in eV/Ang:
  0 Pd    0.03889    0.09667    0.32968
  1 Pd    0.05754    0.09175    0.24749
  2 Pd    0.21323   -0.29852    0.03533
  3 Pd    0.09461    0.11211    0.04248
  4 Pd   -0.05153    0.02979   -0.17616
  5 Pd   -0.13025    0.14316   -0.21878
  6 Pd   -0.15797   -0.02156    0.12498
  7 Au   -0.31960    0.43034   -0.04724
  8 Pd    0.09905   -0.13464    0.10176
  9 Pd    0.24087    0.31592    0.38107
 10 Pd   -0.05106    0.15495    0.00810
 11 Pd    0.03168   -0.01554    0.09111
 12 Pd   -0.04566   -0.00523   -0.04260
 13 Pd   -0.06330   -0.07605    0.14558
 14 Pd   -0.01779    0.05505   -0.32221
 15 Pd   -0.07081    0.15502   -0.06333
 16 Au    0.03129    0.02460   -0.02232
 17 Pd    0.00749    0.12056   -0.03296
 18 Pd    0.13424    0.05559    0.13600
 19 Au   -0.03344    0.14123    0.51518
 20 Au    0.00923   -0.10798    0.48075
 21 Pd    0.13739    0.09465    0.03875
 22 Pd   -0.08131   -0.05190    0.05440
 23 Pd    0.01064    0.18254   -0.14738
 24 Au   -0.27244   -0.35924   -0.48571
 25 Au    0.27129    0.06278   -0.80578
 26 Au    0.27253   -0.08869   -0.38970
 27 Pd   -0.45783   -0.11321   -0.14022
 28 Au    0.04482   -0.21809    0.56576
 29 Pd    0.15803   -0.16646    0.28974
 30 Pd    0.03060    0.04007    0.03977
 31 Pd   -0.02873   -0.03405   -0.06066
 32 Pd   -0.00404   -0.01060   -0.09195
 33 Pd    0.00476   -0.24100   -0.17313
 34 Pd    0.01273   -0.13803   -0.11945
 35 Pd    0.17313   -0.05765    0.16983
 36 Pd    0.07372   -0.16417   -0.07330
 37 Pd   -0.24830   -0.00080   -0.30391
 38 Au   -0.10728   -0.00929   -0.10361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283537    0.009667   10.101982    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080236    2.207387   10.093763    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.608723    4.000203   10.891773    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802029    1.843055   10.892487    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274496    3.666665   11.689848    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471792    1.479790   11.685587    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956100    3.295162   12.539188    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.145105    1.142140   12.521966    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699889    2.917485   13.356091    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919238    0.764330   13.384022    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377127    2.580076   14.165950    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590568    0.364815   14.174251    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069916    2.197689   14.980106    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273319   -0.007605   14.998923    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790788    1.837348   15.771370    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580319    4.045557   15.797257    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487946    1.467935   16.620584    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280398    3.675743   16.619520    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190489    1.104665   17.455641    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.968554    3.311441   17.493559    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.896074    0.721940   18.309341    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703723    2.940414   18.265141    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579269    0.361179   19.085931    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383297    2.582834   19.065753    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.842070    4.360500   10.020443    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.691275    6.600914    9.988435    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.409485    6.219399   10.849269    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028698    5.850578   11.693442    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.771212    5.473721   12.583266    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500619    5.112515   13.374889    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180125    4.766800   14.169117    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661274    6.591231   14.978300    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868910    4.395364   14.975171    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382709    6.204167   15.786278    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.075754    5.848096   16.610871    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784043    5.489765   17.459024    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492189    5.112745   18.253936    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152236    4.762712   19.050101    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.961169    6.960076   19.070130    ( 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 06:00:28  -117.415822  -1.52
iter:   2 06:01:22  -142.713694  -1.31  -1.87
iter:   3 06:02:15  -115.570766  -1.94  -1.49
iter:   4 06:03:09  -112.676591  -2.36  -2.01
iter:   5 06:04:02  -112.430918  -2.97  -2.41
iter:   6 06:04:55  -112.359027  -3.17  -2.56
iter:   7 06:05:48  -112.420973c -3.52  -2.67
iter:   8 06:06:42  -112.311269c -3.65  -2.57
iter:   9 06:07:36  -112.293689c -4.10  -2.87
iter:  10 06:08:30  -112.293481c -4.59  -3.03
iter:  11 06:09:26  -112.288869c -4.69  -3.07
iter:  12 06:10:21  -112.288376c -4.57  -3.19
iter:  13 06:11:16  -112.288762c -5.03  -3.36
iter:  14 06:12:10  -112.289992c -5.34  -3.48
iter:  15 06:13:05  -112.289031c -5.24  -3.44
iter:  16 06:14:00  -112.287913c -5.42  -3.57
iter:  17 06:14:54  -112.287767c -5.70  -3.79
iter:  18 06:15:49  -112.287461c -6.16  -3.85
iter:  19 06:16:43  -112.287517c -6.23  -3.91
iter:  20 06:17:39  -112.287287c -6.45  -3.96
iter:  21 06:18:33  -112.287233c -6.45  -4.06c
iter:  22 06:19:26  -112.287271c -7.02  -4.10c
iter:  23 06:20:21  -112.287251c -6.88  -4.13c
iter:  24 06:21:15  -112.287304c -6.89  -4.26c
iter:  25 06:22:10  -112.287337c -7.11  -4.38c
iter:  26 06:23:03  -112.287327c -7.15  -4.45c
iter:  27 06:23:58  -112.287342c -7.30  -4.50c
iter:  28 06:24:52  -112.287298c -7.65c -4.50c

Converged after 28 iterations.

Dipole moment: (-0.531174, -0.138864, -0.019502) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.564973
Potential:      +34.069556
External:        +0.000000
XC:             +54.849238
Entropy (-ST):   -2.072845
Local:           -2.604696
--------------------------
Free energy:   -113.323721
Extrapolated:  -112.287298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43043    1.47249
  0   288     -0.39952    1.34408
  0   289     -0.39638    1.33019
  0   290     -0.37188    1.21703

  1   287     -0.40049    1.34835
  1   288     -0.36535    1.18571
  1   289     -0.35779    1.14897
  1   290     -0.31819    0.95211


Fermi level: -0.32777

No gap

Forces in eV/Ang:
  0 Pd    0.07206    0.03189    0.25506
  1 Pd    0.01426    0.02292    0.10847
  2 Pd   -0.03683    0.06685    0.02375
  3 Pd    0.03141    0.02858    0.06656
  4 Pd   -0.09031    0.08840   -0.14711
  5 Pd   -0.10486    0.03856   -0.13160
  6 Pd   -0.01776    0.08921   -0.00004
  7 Au    0.01499   -0.24283    0.08146
  8 Pd    0.09683   -0.04605   -0.00138
  9 Pd   -0.02905   -0.11608   -0.13023
 10 Pd   -0.02591    0.04198    0.05058
 11 Pd    0.05963   -0.04197   -0.05298
 12 Pd   -0.05718    0.02289    0.14415
 13 Pd   -0.02926    0.02280   -0.02314
 14 Pd   -0.06737    0.04736    0.18231
 15 Pd   -0.08170    0.01243    0.02566
 16 Au   -0.01930    0.00073    0.02945
 17 Pd    0.04034   -0.04668   -0.10837
 18 Pd    0.12209    0.03463    0.06624
 19 Au    0.12683   -0.05312    0.24629
 20 Au    0.07546    0.01243    0.16003
 21 Pd    0.01944   -0.04030   -0.03555
 22 Pd   -0.04115    0.00212   -0.03576
 23 Pd    0.00253    0.04693   -0.07312
 24 Au    0.01055    0.04552   -0.09205
 25 Au    0.07159   -0.14242   -0.08983
 26 Au   -0.10607   -0.01340   -0.22020
 27 Pd    0.02885   -0.04866   -0.06045
 28 Au    0.02506    0.12703   -0.39363
 29 Pd    0.09388    0.00373   -0.08116
 30 Pd    0.05343   -0.01825   -0.03091
 31 Pd    0.02581    0.11289    0.18431
 32 Pd   -0.08813   -0.11286    0.20431
 33 Pd   -0.02924    0.04803    0.00897
 34 Pd    0.07494   -0.01405   -0.05761
 35 Pd    0.06030   -0.01912    0.09053
 36 Pd    0.01385   -0.05647   -0.03896
 37 Pd   -0.19145    0.06036   -0.12503
 38 Au   -0.12004   -0.00789   -0.11300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292034    0.015400   10.136824    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083155    2.212060   10.111244    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610166    3.999781   10.895132    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807660    1.848824   10.900498    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263777    3.676644   11.670100    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457598    1.487374   11.666401    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950324    3.303951   12.542286    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.138739    1.127440   12.529308    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712469    2.909330   13.358472    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922179    0.760038   13.379868    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373152    2.588309   14.171437    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597587    0.360042   14.170975    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062806    2.199952   14.994115    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268690   -0.007110   15.000118    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783305    1.843665   15.782428    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570022    4.050704   15.798367    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.486705    1.468622   16.623108    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284800    3.673857   16.607375    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206582    1.109664   17.465940    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980981    3.309394   17.532089    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.904190    0.720559   18.338001    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709166    2.938551   18.262387    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572950    0.360112   19.083544    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383825    2.592270   19.054453    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.836411    4.356342    9.998765    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.705492    6.587586    9.959047    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.405162    6.215797   10.816581    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020350    5.842682   11.683644    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.774944    5.481585   12.556165    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514354    5.108774   13.373598    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186469    4.765887   14.166874    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663259    6.602185   14.996059    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859599    4.383305   14.994244    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379770    6.203205   15.782919    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083903    5.843202   16.601884    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794643    5.486335   17.472701    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.495466    5.102768   18.248045    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126062    4.769002   19.029489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.945960    6.959020   19.055747    ( 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 06:26:12  -114.738078  -2.07
iter:   2 06:27:06  -131.652731  -1.54  -2.01
iter:   3 06:28:00  -114.597531  -2.09  -1.61
iter:   4 06:28:54  -112.714627  -2.65  -2.14
iter:   5 06:29:49  -112.419864  -3.22  -2.54
iter:   6 06:30:43  -112.424149  -3.83  -2.84
iter:   7 06:31:38  -112.382138c -4.19  -2.84
iter:   8 06:32:32  -112.376096c -4.42  -3.08
iter:   9 06:33:27  -112.373619c -4.48  -3.20
iter:  10 06:34:22  -112.372584c -5.13  -3.35
iter:  11 06:35:17  -112.371978c -5.20  -3.47
iter:  12 06:36:12  -112.372014c -5.50  -3.65
iter:  13 06:37:07  -112.372762c -5.61  -3.75
iter:  14 06:38:02  -112.372064c -6.01  -3.57
iter:  15 06:38:57  -112.371840c -6.13  -3.86
iter:  16 06:39:52  -112.371921c -6.28  -3.96
iter:  17 06:40:47  -112.371769c -6.29  -4.10c
iter:  18 06:41:42  -112.371708c -6.67  -4.28c
iter:  19 06:42:36  -112.371698c -7.01  -4.33c
iter:  20 06:43:31  -112.371721c -7.10  -4.39c
iter:  21 06:44:26  -112.371663c -7.22  -4.37c
iter:  22 06:45:21  -112.371721c -7.38  -4.63c
iter:  23 06:46:16  -112.371706c -7.73c -4.70c

Converged after 23 iterations.

Dipole moment: (-1.437831, -0.540996, 0.032969) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -199.734636
Potential:      +35.785451
External:        +0.000000
XC:             +55.175600
Entropy (-ST):   -2.062605
Local:           -2.566820
--------------------------
Free energy:   -113.403009
Extrapolated:  -112.371706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43539    1.46279
  0   288     -0.40641    1.34163
  0   289     -0.39796    1.30379
  0   290     -0.38227    1.23100

  1   287     -0.40793    1.34833
  1   288     -0.37418    1.19235
  1   289     -0.36415    1.14362
  1   290     -0.32527    0.95030


Fermi level: -0.33522

No gap

Forces in eV/Ang:
  0 Pd    0.04709    0.01485    0.09962
  1 Pd    0.01590   -0.01933    0.10316
  2 Pd   -0.07709    0.08354   -0.02075
  3 Pd   -0.05402    0.02492    0.04062
  4 Pd   -0.02072   -0.03820   -0.04812
  5 Pd   -0.00164   -0.01532   -0.02766
  6 Pd    0.02222    0.02323    0.02996
  7 Au    0.03765   -0.03199    0.12491
  8 Pd   -0.03038    0.05928    0.03193
  9 Pd   -0.03502   -0.07626   -0.06560
 10 Pd    0.01467   -0.01545   -0.02329
 11 Pd    0.00308   -0.02125   -0.07877
 12 Pd   -0.00511   -0.01317    0.06891
 13 Pd    0.05358   -0.02223   -0.01659
 14 Pd   -0.03607   -0.02567    0.11567
 15 Pd   -0.03633   -0.00329   -0.01095
 16 Au    0.00813   -0.02549    0.00058
 17 Pd    0.04441   -0.04128   -0.07673
 18 Pd    0.05137    0.01642    0.05125
 19 Au    0.04502   -0.01238    0.18023
 20 Au    0.03996    0.00549    0.11310
 21 Pd    0.01425   -0.04654    0.01497
 22 Pd   -0.00180    0.01957   -0.04161
 23 Pd    0.00819   -0.02246   -0.03536
 24 Au    0.04462    0.04289   -0.02338
 25 Au    0.03090   -0.06296   -0.04844
 26 Au   -0.05303    0.02169   -0.12336
 27 Pd    0.00297   -0.02727   -0.01796
 28 Au    0.02198    0.01705   -0.08446
 29 Pd   -0.01530    0.06975   -0.08461
 30 Pd    0.02723   -0.01298   -0.05263
 31 Pd   -0.02348    0.00272    0.02464
 32 Pd    0.02480   -0.00004    0.00568
 33 Pd   -0.00446    0.06493    0.01605
 34 Pd    0.05109    0.00157   -0.02105
 35 Pd    0.00952    0.01710    0.07348
 36 Pd   -0.02914   -0.00282   -0.04320
 37 Pd   -0.09674    0.05194   -0.06650
 38 Au   -0.09269   -0.00385   -0.08319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303036    0.021124   10.169424    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087523    2.211885   10.137280    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601383    4.008724   10.893470    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802305    1.856393   10.910349    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256050    3.674381   11.653109    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450606    1.489573   11.652267    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949634    3.310370   12.549929    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.138001    1.123447   12.551127    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713340    2.914089   13.365854    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921037    0.750895   13.373410    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373405    2.590880   14.169709    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600940    0.354785   14.158557    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058898    2.198546   15.009330    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274766   -0.011584   14.999958    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774715    1.842513   15.800106    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559667    4.054161   15.796089    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.488028    1.465133   16.623746    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293519    3.668334   16.590467    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222238    1.114801   17.479617    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991962    3.308735   17.581503    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.913496    0.719417   18.372801    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715279    2.931824   18.264392    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569331    0.362134   19.076849    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385469    2.594527   19.042812    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.837706    4.356632    9.980638    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.719193    6.573845    9.929683    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.399102    6.216761   10.780062    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011407    5.833992   11.675403    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.780381    5.483885   12.541469    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518878    5.116264   13.363771    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193438    4.764072   14.158256    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659772    6.605888   15.005219    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860316    4.379012   15.000373    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378118    6.209809   15.781854    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095051    5.839798   16.593726    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802279    5.487068   17.491576    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492986    5.096545   18.238066    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.098060    4.779454   19.007433    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.924384    6.957909   19.036026    ( 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 06:47:37  -113.218489  -2.17
iter:   2 06:48:31  -117.104138  -2.13  -2.24
iter:   3 06:49:26  -113.076620  -2.48  -1.94
iter:   4 06:50:21  -112.471393  -3.22  -2.35
iter:   5 06:51:16  -112.433863  -3.69  -2.87
iter:   6 06:52:11  -112.424165c -4.25  -2.95
iter:   7 06:53:07  -112.418708c -4.49  -3.13
iter:   8 06:54:02  -112.417812c -4.71  -3.25
iter:   9 06:54:57  -112.417972c -5.08  -3.37
iter:  10 06:55:53  -112.417482c -5.24  -3.42
iter:  11 06:56:49  -112.416452c -5.41  -3.53
iter:  12 06:57:44  -112.416635c -5.59  -3.70
iter:  13 06:58:40  -112.416578c -5.94  -3.79
iter:  14 06:59:35  -112.416620c -6.14  -3.90
iter:  15 07:00:30  -112.416390c -6.05  -3.93
iter:  16 07:01:26  -112.416223c -6.38  -4.10c
iter:  17 07:02:23  -112.416361c -6.72  -4.17c
iter:  18 07:03:19  -112.416197c -6.88  -4.10c
iter:  19 07:04:15  -112.416196c -7.02  -4.28c
iter:  20 07:05:11  -112.416214c -7.11  -4.37c
iter:  21 07:06:07  -112.416227c -7.32  -4.50c
iter:  22 07:07:03  -112.416252c -7.49c -4.59c

Converged after 22 iterations.

Dipole moment: (-1.954636, -0.586489, 0.045054) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -200.822835
Potential:      +36.611603
External:        +0.000000
XC:             +55.372110
Entropy (-ST):   -2.051277
Local:           -2.551491
--------------------------
Free energy:   -113.441891
Extrapolated:  -112.416252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44318    1.45523
  0   288     -0.41557    1.33926
  0   289     -0.40006    1.26893
  0   290     -0.39443    1.24259

  1   287     -0.41579    1.34021
  1   288     -0.38461    1.19589
  1   289     -0.37139    1.13156
  1   290     -0.33447    0.94778


Fermi level: -0.34492

No gap

Forces in eV/Ang:
  0 Pd    0.03347    0.01359   -0.01654
  1 Pd    0.01174   -0.03121    0.04659
  2 Pd   -0.04219    0.01529   -0.03338
  3 Pd   -0.04753    0.01860    0.01796
  4 Pd   -0.01944   -0.03726    0.00767
  5 Pd    0.01996   -0.00320    0.03844
  6 Pd    0.03839   -0.01133    0.02477
  7 Au    0.05208    0.02386    0.05775
  8 Pd   -0.04280    0.01574    0.02973
  9 Pd   -0.00531   -0.00259   -0.00290
 10 Pd   -0.03160   -0.00619   -0.03363
 11 Pd   -0.02204    0.02909   -0.04766
 12 Pd    0.07845    0.00839    0.04357
 13 Pd    0.01714   -0.02167    0.00661
 14 Pd   -0.02031   -0.04228    0.02736
 15 Pd    0.04302   -0.02797   -0.01872
 16 Au    0.03618   -0.01647   -0.08875
 17 Pd    0.01302   -0.00046   -0.03254
 18 Pd    0.02098    0.00510    0.00009
 19 Au   -0.00696    0.03460    0.04680
 20 Au   -0.04039    0.00107    0.02918
 21 Pd    0.01446   -0.01277    0.02795
 22 Pd    0.00721    0.02146   -0.01714
 23 Pd    0.01142   -0.01751   -0.00295
 24 Au    0.02335    0.02048    0.02264
 25 Au   -0.04359    0.01693   -0.01881
 26 Au    0.04206    0.00251   -0.02680
 27 Pd    0.00437   -0.00921    0.00048
 28 Au   -0.02685   -0.00649    0.00374
 29 Pd   -0.00924    0.04021   -0.04324
 30 Pd   -0.02959    0.00693   -0.02494
 31 Pd    0.00414   -0.02864    0.00646
 32 Pd    0.02042   -0.00394    0.01771
 33 Pd    0.00732    0.00858   -0.02300
 34 Pd    0.01721   -0.03774   -0.04194
 35 Pd   -0.02667    0.00967    0.02002
 36 Pd   -0.04519    0.00129   -0.04085
 37 Pd   -0.01949    0.01860    0.00140
 38 Au   -0.03178   -0.00358    0.01089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310110    0.024510   10.177282    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090102    2.208573   10.149738    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594865    4.012036   10.889456    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796177    1.860733   10.915247    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251025    3.670549   11.648711    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450148    1.490495   11.652224    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953532    3.311114   12.554739    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.143458    1.124133   12.562941    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709701    2.915878   13.371138    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920605    0.748575   13.371562    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369065    2.591578   14.165890    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599632    0.356895   14.150132    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067063    2.199597   15.019005    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277395   -0.015019   15.000936    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769818    1.837839   15.807773    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561939    4.051965   15.793481    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.492599    1.462572   16.613177    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297177    3.667128   16.582046    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229504    1.116936   17.483278    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.994468    3.312706   17.600639    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.911089    0.719151   18.386028    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718822    2.928878   18.267893    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568823    0.365000   19.073294    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387235    2.593921   19.039034    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.840068    4.358607    9.977557    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.717964    6.571991    9.918497    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.402824    6.216792   10.766389    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009245    5.830368   11.672825    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.778470    5.484326   12.536389    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.520183    5.122059   13.356647    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191756    4.764517   14.153410    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659892    6.604262   15.009672    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861881    4.376364   15.005826    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378391    6.211837   15.778375    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100091    5.833918   16.586022    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801619    5.487973   17.499020    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487371    5.094394   18.230552    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.087596    4.784323   19.001224    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.914854    6.957145   19.032194    ( 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 07:08:25  -112.456891  -2.86
iter:   2 07:09:19  -112.454692  -3.58  -2.94
iter:   3 07:10:14  -112.434372c -4.19  -3.01
iter:   4 07:11:09  -112.437188c -4.54  -3.25
iter:   5 07:12:04  -112.429763c -4.88  -3.15
iter:   6 07:13:00  -112.428498c -4.96  -3.43
iter:   7 07:13:55  -112.428229c -5.24  -3.60
iter:   8 07:14:50  -112.428119c -5.55  -3.72
iter:   9 07:15:44  -112.427984c -5.78  -3.89
iter:  10 07:16:39  -112.428186c -6.02  -3.98
iter:  11 07:17:34  -112.428250c -6.13  -3.89
iter:  12 07:18:30  -112.428021c -6.51  -4.01c
iter:  13 07:19:25  -112.428000c -6.70  -4.21c
iter:  14 07:20:20  -112.427960c -6.72  -4.35c
iter:  15 07:21:14  -112.427906c -6.97  -4.54c
iter:  16 07:22:04  -112.427915c -7.30  -4.66c
iter:  17 07:23:01  -112.427944c -7.53c -4.61c

Converged after 17 iterations.

Dipole moment: (-1.932575, -0.603939, 0.047350) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -200.648267
Potential:      +36.412249
External:        +0.000000
XC:             +55.384565
Entropy (-ST):   -2.047256
Local:           -2.552863
--------------------------
Free energy:   -113.451572
Extrapolated:  -112.427944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44594    1.45234
  0   288     -0.41906    1.33926
  0   289     -0.40047    1.25456
  0   290     -0.39815    1.24369

  1   287     -0.41862    1.33730
  1   288     -0.38816    1.19615
  1   289     -0.37383    1.12641
  1   290     -0.33783    0.94713


Fermi level: -0.34841

No gap

Forces in eV/Ang:
  0 Pd    0.00006    0.01748   -0.01841
  1 Pd    0.00745    0.00318    0.01781
  2 Pd   -0.01316    0.00443   -0.02275
  3 Pd   -0.00796   -0.00583    0.01138
  4 Pd   -0.00411   -0.02350    0.01446
  5 Pd    0.01723    0.00665    0.03017
  6 Pd    0.00744    0.00079    0.02654
  7 Au    0.01894    0.03141    0.03468
  8 Pd   -0.03073    0.02343    0.01138
  9 Pd   -0.00029   -0.00498    0.00505
 10 Pd    0.01196    0.00134   -0.03541
 11 Pd   -0.01303    0.01565   -0.02756
 12 Pd    0.03021    0.00232    0.01080
 13 Pd    0.02348   -0.00887   -0.00394
 14 Pd    0.01237   -0.02256    0.03565
 15 Pd    0.02456   -0.01863   -0.00232
 16 Au    0.01947   -0.01059   -0.01976
 17 Pd   -0.00270    0.00380    0.00639
 18 Pd   -0.01750   -0.00284    0.00694
 19 Au   -0.00418    0.02192    0.03493
 20 Au   -0.02475    0.00701    0.01642
 21 Pd    0.00809   -0.01587    0.00703
 22 Pd   -0.00740    0.01419   -0.04328
 23 Pd    0.00607   -0.01239   -0.02703
 24 Au   -0.00213    0.00092    0.02448
 25 Au    0.00727    0.01195    0.00715
 26 Au    0.00722   -0.00204   -0.01871
 27 Pd    0.01479   -0.00339   -0.00034
 28 Au   -0.01359   -0.00844    0.04164
 29 Pd   -0.02671    0.01209   -0.03428
 30 Pd   -0.01940   -0.00605   -0.02684
 31 Pd    0.00133   -0.04444   -0.00325
 32 Pd    0.03261    0.00118    0.00566
 33 Pd    0.01027    0.00602   -0.00187
 34 Pd   -0.01109    0.00155    0.00050
 35 Pd   -0.02083   -0.00059    0.01466
 36 Pd   -0.02202    0.00645   -0.02981
 37 Pd   -0.01053    0.00903    0.00769
 38 Au   -0.00497   -0.00729    0.00523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314438    0.029505   10.182027    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092826    2.207984   10.160500    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589415    4.014876   10.884229    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792448    1.862405   10.920366    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246845    3.665941   11.646738    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451221    1.492648   11.654937    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956047    3.312723   12.561597    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148678    1.127341   12.575364    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704288    2.919988   13.375687    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920313    0.745570   13.370421    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368771    2.592833   14.158939    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597732    0.359714   14.141049    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074763    2.200624   15.027042    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282195   -0.017980   15.000651    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768630    1.832645   15.819121    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565607    4.048415   15.792073    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.497655    1.459636   16.605624    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299096    3.666670   16.577585    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231876    1.118033   17.487378    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.996591    3.317601   17.619753    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.907152    0.720133   18.398051    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722290    2.924449   18.270315    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566728    0.368599   19.064139    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389097    2.592444   19.031601    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.840583    4.359680    9.977961    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.720191    6.571189    9.911747    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.404624    6.216256   10.753207    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010126    5.827255   11.670526    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.775934    5.484317   12.536902    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517769    5.126675   13.347081    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188716    4.763519   14.146326    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660277    6.597611   15.013320    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866954    4.374022   15.011429    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379817    6.214157   15.776385    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101715    5.831144   16.581662    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799069    5.488027   17.506523    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481471    5.093471   18.221538    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.077939    4.788947   18.997253    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.907676    6.955488   19.029325    ( 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 07:24:21  -112.530929  -2.86
iter:   2 07:25:16  -113.939433  -2.88  -2.69
iter:   3 07:26:10  -112.469659  -3.29  -2.14
iter:   4 07:27:05  -112.436422  -4.12  -2.96
iter:   5 07:28:00  -112.434846c -4.74  -3.37
iter:   6 07:28:54  -112.434153c -5.07  -3.44
iter:   7 07:29:49  -112.433993c -5.18  -3.58
iter:   8 07:30:44  -112.434157c -5.58  -3.76
iter:   9 07:31:38  -112.434316c -5.85  -3.76
iter:  10 07:32:33  -112.433944c -5.94  -3.79
iter:  11 07:33:28  -112.433724c -6.18  -4.01c
iter:  12 07:34:22  -112.433759c -6.39  -4.09c
iter:  13 07:35:17  -112.433659c -6.67  -4.19c
iter:  14 07:36:13  -112.433595c -6.72  -4.34c
iter:  15 07:37:08  -112.433661c -6.98  -4.53c
iter:  16 07:38:02  -112.433597c -7.23  -4.36c
iter:  17 07:38:57  -112.433587c -7.58c -4.65c

Converged after 17 iterations.

Dipole moment: (-2.008228, -0.625107, 0.051764) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -200.649806
Potential:      +36.396005
External:        +0.000000
XC:             +55.391215
Entropy (-ST):   -2.044056
Local:           -2.548972
--------------------------
Free energy:   -113.455615
Extrapolated:  -112.433587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44872    1.45155
  0   288     -0.42222    1.34004
  0   289     -0.40325    1.25364
  0   290     -0.39918    1.23450

  1   287     -0.42099    1.33456
  1   288     -0.39093    1.19515
  1   289     -0.37603    1.12256
  1   290     -0.34044    0.94526


Fermi level: -0.35139

No gap

Forces in eV/Ang:
  0 Pd   -0.00913    0.01968   -0.00712
  1 Pd   -0.00382    0.01436   -0.00718
  2 Pd    0.00900   -0.01460   -0.00709
  3 Pd    0.02195   -0.00903    0.00049
  4 Pd    0.00706    0.01110   -0.00387
  5 Pd    0.00313    0.00368    0.00930
  6 Pd   -0.00615   -0.00060    0.01012
  7 Au    0.00225    0.00576   -0.03062
  8 Pd   -0.00226    0.00199   -0.00304
  9 Pd    0.00757    0.00786    0.02569
 10 Pd    0.00792    0.01013   -0.00072
 11 Pd    0.00057   -0.00068   -0.00062
 12 Pd    0.00675    0.00007    0.00869
 13 Pd   -0.00299   -0.00407    0.00244
 14 Pd    0.01565   -0.00780    0.00028
 15 Pd    0.01608   -0.01210   -0.00541
 16 Au    0.00968    0.00047   -0.02064
 17 Pd    0.00342    0.00618    0.00313
 18 Pd   -0.01042   -0.00730   -0.01245
 19 Au   -0.01579    0.00101    0.00323
 20 Au   -0.02830    0.00524   -0.00622
 21 Pd   -0.00235    0.00149   -0.00665
 22 Pd   -0.00078   -0.00570   -0.02328
 23 Pd   -0.00108   -0.00184   -0.01286
 24 Au   -0.01315   -0.00126    0.01928
 25 Au    0.00040    0.01239    0.02068
 26 Au    0.02118   -0.01242    0.00147
 27 Pd   -0.00242    0.01079   -0.00767
 28 Au    0.00009   -0.00536    0.02834
 29 Pd   -0.01437   -0.01100   -0.00634
 30 Pd   -0.00342    0.00714   -0.00095
 31 Pd    0.00800   -0.01904   -0.00049
 32 Pd    0.00220   -0.00235    0.01188
 33 Pd    0.00113   -0.01349   -0.02439
 34 Pd   -0.01627    0.00006    0.00321
 35 Pd   -0.00737   -0.00687   -0.00500
 36 Pd   -0.00132    0.00681   -0.00689
 37 Pd   -0.00441    0.00966    0.01407
 38 Au    0.00239   -0.00329    0.01730

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.581    18.581   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.631    97.631   1.2% |
Hamiltonian:                                15.814     0.069   0.0% |
 Atomic:                                     3.445     2.337   0.0% |
  XC Correction:                             1.108     1.108   0.0% |
 Calculate atomic Hamiltonians:              7.510     7.510   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 4.734     4.734   0.1% |
LCAO initialization:                        64.664     0.475   0.0% |
 LCAO eigensolver:                           5.783     0.001   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.564     0.564   0.0% |
  Orbital Layouts:                           0.317     0.317   0.0% |
  Potential matrix:                          4.782     4.782   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              56.694    56.694   0.7% |
 Set positions (LCAO WFS):                   1.711     0.376   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.817     0.817   0.0% |
  ST tci:                                    0.389     0.389   0.0% |
  mktci:                                     0.125     0.125   0.0% |
PWDescriptor:                                0.456     0.456   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                7617.435   302.957   3.9% |-|
 Davidson:                                6435.978  1394.613  17.8% |------|
  Apply H:                                 542.264   531.618   6.8% |--|
   HMM T:                                   10.646    10.646   0.1% |
  Subspace diag:                          1080.243     0.040   0.0% |
   calc_h_matrix:                          746.752   201.182   2.6% ||
    Apply H:                               545.570   534.762   6.8% |--|
     HMM T:                                 10.808    10.808   0.1% |
   diagonalize:                             22.408    22.408   0.3% |
   rotate_psi:                             311.043   311.043   4.0% |-|
  calc. matrices:                         2345.011  1273.531  16.2% |-----|
   Apply H:                               1071.480  1050.351  13.4% |----|
    HMM T:                                  21.129    21.129   0.3% |
  diagonalize:                             443.864   443.864   5.7% |-|
  rotate_psi:                              629.983   629.983   8.0% |--|
 Density:                                  490.071     0.007   0.0% |
  Atomic density matrices:                   1.560     1.560   0.0% |
  Mix:                                     194.934   194.934   2.5% ||
  Multipole moments:                         0.157     0.157   0.0% |
  Pseudo density:                          293.412   293.405   3.7% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              362.938     1.634   0.0% |
  Atomic:                                   72.055    46.792   0.6% |
   XC Correction:                           25.263    25.263   0.3% |
  Calculate atomic Hamiltonians:           176.111   176.111   2.2% ||
  Communicate:                               3.306     3.306   0.0% |
  Poisson:                                   1.254     1.254   0.0% |
  XC 3D grid:                              108.580   108.580   1.4% ||
 Orthonormalize:                            25.490     0.003   0.0% |
  calc_s_matrix:                             4.315     4.315   0.1% |
  inverse-cholesky:                          0.451     0.451   0.0% |
  projections:                              13.932    13.932   0.2% |
  rotate_psi_s:                              6.790     6.790   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      38.356    38.356   0.5% |
-------------------------------------------------------------------
Total:                                              7852.971 100.0%

Memory usage: 950.15 MiB
Date: Mon Mar 27 07:39:13 2023
