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

User:   lacmarco@node503.cluster
Date:   Mon Mar 27 05:29:21 2023
Arch:   x86_64
Pid:    31654
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: -8387214.729386

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: 175.28 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          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 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 05:31:20  -144.261460
iter:   2 05:32:07  -134.396514  -1.35  -1.21
iter:   3 05:32:52  -140.693352  -1.27  -1.27
iter:   4 05:33:38  -145.726691  -0.88  -1.27
iter:   5 05:34:29  -126.546482  -0.78  -1.34
iter:   6 05:35:16  -115.679462  -1.73  -1.73
iter:   7 05:36:03  -113.321982  -2.07  -1.80
iter:   8 05:36:50  -114.253267  -2.27  -1.84
iter:   9 05:37:36  -112.658260  -2.47  -1.86
iter:  10 05:38:23  -111.718082  -2.49  -1.94
iter:  11 05:39:10  -111.987473  -2.48  -2.05
iter:  12 05:39:56  -111.946510c -2.83  -2.16
iter:  13 05:40:43  -111.723729c -3.38  -2.15
iter:  14 05:41:31  -111.516163  -3.19  -2.29
iter:  15 05:42:19  -111.565102c -3.33  -2.53
iter:  16 05:43:06  -111.491894c -4.02  -2.58
iter:  17 05:43:54  -111.466201c -3.79  -2.71
iter:  18 05:44:41  -111.449523c -3.85  -2.88
iter:  19 05:45:30  -111.445064c -4.30  -3.11
iter:  20 05:46:19  -111.443138c -4.95  -3.15
iter:  21 05:47:09  -111.442636c -5.05  -3.28
iter:  22 05:47:59  -111.442311c -5.21  -3.42
iter:  23 05:48:49  -111.442220c -5.87  -3.67
iter:  24 05:49:38  -111.443187c -5.92  -3.73
iter:  25 05:50:28  -111.442330c -6.19  -3.62
iter:  26 05:51:16  -111.442659c -6.34  -3.83
iter:  27 05:52:06  -111.442519c -6.79  -3.84
iter:  28 05:52:55  -111.442709c -6.36  -3.89
iter:  29 05:53:44  -111.442730c -6.79  -4.11c
iter:  30 05:54:33  -111.442789c -7.16  -4.31c
iter:  31 05:55:23  -111.442686c -7.23  -4.36c
iter:  32 05:56:12  -111.442720c -7.14  -4.25c
iter:  33 05:57:01  -111.442654c -7.39  -4.68c
iter:  34 05:57:50  -111.442671c -8.02c -4.76c

Converged after 34 iterations.

Dipole moment: (1.186096, 1.234573, -0.228062) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -178.781179
Potential:      +15.734058
External:        +0.000000
XC:             +55.497620
Entropy (-ST):   -2.140769
Local:           -2.822785
--------------------------
Free energy:   -112.513056
Extrapolated:  -111.442671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37769    1.32028
  0   291     -0.35354    1.20813
  0   292     -0.33085    1.09747
  0   293     -0.32052    1.04606

  1   290     -0.38341    1.34569
  1   291     -0.36560    1.26501
  1   292     -0.34822    1.18253
  1   293     -0.32246    1.05575


Fermi level: -0.31130

No gap

Forces in eV/Ang:
  0 Pd    0.26312    0.08646    0.58944
  1 Pd    0.06086   -0.10768    0.33133
  2 Pd   -0.13913   -0.10064   -0.08506
  3 Pd    0.03719    0.12946   -0.05398
  4 Pd    0.00585   -0.12967   -0.49556
  5 Pd    0.00631    0.01763   -0.36600
  6 Au    0.02538    0.11277   -0.31391
  7 Pd   -0.15368   -0.26583   -0.37415
  8 Pd   -0.07696   -0.14663    0.00779
  9 Pd    0.05475    0.08457   -0.10980
 10 Au   -0.08444   -0.10127   -0.16636
 11 Pd    0.04325    0.01187    0.06525
 12 Au    0.06637    0.07152    0.20568
 13 Pd   -0.10537   -0.35621   -0.10632
 14 Pd    0.07365    0.17024    0.01968
 15 Pd   -0.20654    0.06996    0.25309
 16 Au   -0.11213   -0.04946    0.20373
 17 Pd    0.13192    0.25768    0.33055
 18 Pd    0.19602    0.14639    0.43861
 19 Pd    0.08993    0.05894    0.33587
 20 Pd    0.13813    0.01966    0.10592
 21 Pd   -0.10954   -0.00955   -0.00445
 22 Pd   -0.19180   -0.02811    0.00314
 23 Pd    0.03726    0.20051   -0.15134
 24 Pd    0.04166    0.06372    0.13843
 25 Pd   -0.16807   -0.01647    0.03473
 26 Au    0.13571    0.01733   -0.64006
 27 Pd   -0.03280    0.02067   -0.29459
 28 Pd   -0.16566    0.05548   -0.17712
 29 Au    0.01220   -0.04620    0.01315
 30 Pd    0.15689    0.38709    0.13764
 31 Au   -0.08141   -0.09580    0.19298
 32 Pd    0.03323    0.05937    0.08427
 33 Pd    0.08442   -0.06314    0.18094
 34 Pd    0.02485   -0.26078   -0.02586
 35 Pd    0.09091   -0.09613    0.31868
 36 Pd    0.02885   -0.05499   -0.10024
 37 Pd   -0.15432   -0.07166   -0.40713
 38 Au   -0.05939   -0.04159   -0.12212

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         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     6.305961    0.008646   10.127958    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080567    2.187444   10.102147    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573486    4.019991   10.879733    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796287    1.844790   10.882841    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280234    3.650720   11.657908    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485447    1.467238   11.670865    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.974436    3.308595   12.495299    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161697    1.072523   12.489275    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682288    2.916286   13.346694    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900626    0.741195   13.334935    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373789    2.554454   14.148504    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591725    0.367555   14.171665    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.081119    2.205364   15.004933    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269112   -0.035621   14.973733    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799933    1.848867   15.805559    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566746    4.037052   15.828900    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.473603    1.460529   16.643189    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292841    3.689455   16.655871    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196667    1.113745   17.485902    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980890    3.303212   17.475628    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908964    0.734703   18.271858    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679030    2.929995   18.260822    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568220    0.363558   19.080806    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385959    2.584632   19.065358    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873480    4.402796   10.082857    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647339    6.592989   10.072487    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.395804    6.230001   10.824233    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.071202    5.863966   11.678006    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750164    5.501078   12.508977    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.486036    5.124541   13.347230    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192755    4.801501   14.178904    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.656006    6.585056   15.003664    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872637    4.402361   14.992792    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390674    6.221953   15.821685    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.076967    5.835820   16.620230    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775821    5.485917   17.473910    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487702    5.123663   18.251243    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161633    4.755627   19.039779    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.965958    6.956846   19.068279    ( 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 05:59:04  -118.357136  -1.41
iter:   2 05:59:55  -114.328517  -1.56  -1.80
iter:   3 06:00:46  -112.132726  -2.51  -2.07
iter:   4 06:01:36  -111.888955  -3.16  -2.37
iter:   5 06:02:27  -111.763118  -2.84  -2.52
iter:   6 06:03:16  -111.968890c -3.38  -2.62
iter:   7 06:04:06  -111.698106c -3.83  -2.41
iter:   8 06:04:55  -111.686271c -3.80  -2.84
iter:   9 06:05:45  -111.682367c -4.27  -2.96
iter:  10 06:06:35  -111.682002c -4.79  -3.06
iter:  11 06:07:26  -111.680258c -4.36  -3.14
iter:  12 06:08:16  -111.682691c -4.86  -3.32
iter:  13 06:09:07  -111.680051c -5.17  -3.25
iter:  14 06:09:57  -111.679098c -5.44  -3.48
iter:  15 06:10:49  -111.678984c -5.06  -3.60
iter:  16 06:11:39  -111.678378c -5.69  -3.76
iter:  17 06:12:31  -111.678519c -5.91  -3.84
iter:  18 06:13:23  -111.678825c -6.32  -3.87
iter:  19 06:14:14  -111.678389c -6.51  -3.79
iter:  20 06:15:06  -111.678308c -6.33  -3.90
iter:  21 06:15:58  -111.678204c -6.43  -4.05c
iter:  22 06:16:50  -111.678420c -6.55  -4.13c
iter:  23 06:17:43  -111.678269c -6.74  -4.26c
iter:  24 06:18:34  -111.678347c -6.93  -4.52c
iter:  25 06:19:26  -111.678480c -7.20  -4.62c
iter:  26 06:20:18  -111.678362c -7.46c -4.34c

Converged after 26 iterations.

Dipole moment: (2.786365, 2.406628, -0.357666) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -182.335460
Potential:      +18.620408
External:        +0.000000
XC:             +55.932221
Entropy (-ST):   -2.140267
Local:           -2.825397
--------------------------
Free energy:   -112.748495
Extrapolated:  -111.678362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38994    1.35208
  0   291     -0.35740    1.20227
  0   292     -0.34263    1.13049
  0   293     -0.32569    1.04651

  1   290     -0.38846    1.34557
  1   291     -0.36567    1.24157
  1   292     -0.34875    1.16045
  1   293     -0.32130    1.02458


Fermi level: -0.31638

No gap

Forces in eV/Ang:
  0 Pd    0.11327    0.01910    0.16375
  1 Pd    0.08139   -0.06470    0.05645
  2 Pd   -0.01515    0.01183   -0.02843
  3 Pd    0.05302    0.01633   -0.08745
  4 Pd   -0.06076    0.01576   -0.24148
  5 Pd   -0.07946    0.04157   -0.23614
  6 Au   -0.14470    0.02452    0.14963
  7 Pd   -0.02472    0.05304    0.15839
  8 Pd   -0.02748   -0.00557    0.00908
  9 Pd    0.00388   -0.03102   -0.01540
 10 Au    0.12581    0.01107    0.01482
 11 Pd   -0.06134   -0.03524   -0.09268
 12 Au   -0.10447    0.00509   -0.01755
 13 Pd    0.03995    0.04240    0.01308
 14 Pd   -0.03228   -0.00897    0.00597
 15 Pd    0.01197   -0.02129    0.05151
 16 Au    0.15625   -0.00812    0.01799
 17 Pd   -0.00920   -0.07165   -0.09908
 18 Pd    0.10144    0.07007    0.18757
 19 Pd    0.11179   -0.00326    0.25022
 20 Pd    0.06687    0.00677    0.07539
 21 Pd   -0.06715   -0.01371    0.10908
 22 Pd   -0.06569    0.01667    0.06728
 23 Pd   -0.03373    0.06267   -0.01589
 24 Pd    0.03789    0.00118   -0.06228
 25 Pd    0.09073   -0.05543   -0.00739
 26 Au    0.00396   -0.04051   -0.32237
 27 Pd   -0.22980   -0.05025   -0.13153
 28 Pd    0.03715    0.03981    0.03419
 29 Au    0.03736    0.01437   -0.11696
 30 Pd   -0.01560   -0.04341   -0.07109
 31 Au   -0.01532    0.05519    0.04255
 32 Pd    0.02098   -0.04458    0.00565
 33 Pd   -0.03794   -0.01431    0.01028
 34 Pd    0.15161    0.01655   -0.00664
 35 Pd    0.03345   -0.00332    0.26382
 36 Pd   -0.06296    0.00238    0.02288
 37 Pd   -0.06252    0.01457   -0.11325
 38 Au   -0.13184   -0.02884   -0.07130

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         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     6.327620    0.013525   10.165362    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092396    2.176312   10.118775    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567562    4.018521   10.873742    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803920    1.850580   10.870463    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272897    3.648889   11.613636    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475814    1.472887   11.631027    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957298    3.314910   12.504640    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154166    1.071332   12.497944    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676651    2.911326   13.348043    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902701    0.739826   13.329834    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386873    2.552871   14.145489    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585407    0.363547   14.162116    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070146    2.208077   15.008757    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270977   -0.040761   14.972252    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798090    1.852718   15.806870    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562208    4.036460   15.842638    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.489641    1.458085   16.651347    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295547    3.688109   16.653260    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214911    1.126668   17.521855    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997321    3.304526   17.516328    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921251    0.736112   18.284258    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667542    2.928023   18.274169    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554516    0.364799   19.089210    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382877    2.598217   19.058985    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879375    4.404798   10.079196    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.653652    6.585661   10.072586    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.400246    6.225500   10.765757    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.041855    5.858360   11.653173    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749928    5.507612   12.508041    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.491008    5.124970   13.333162    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195398    4.807415   14.174131    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651742    6.589083   15.014543    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876196    4.398582   14.995945    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388447    6.218345   15.828226    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096423    5.830267   16.618656    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782603    5.482707   17.515789    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480764    5.122354   18.251149    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149412    4.755340   19.013926    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.947940    6.952071   19.055913    ( 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 06:21:35  -114.504092  -1.78
iter:   2 06:22:27  -116.573195  -1.83  -1.98
iter:   3 06:23:20  -115.906330  -2.15  -1.94
iter:   4 06:24:11  -111.914848  -2.91  -1.95
iter:   5 06:25:02  -111.816786  -3.38  -2.69
iter:   6 06:25:54  -111.802308c -3.86  -2.79
iter:   7 06:26:47  -111.795029c -4.27  -2.86
iter:   8 06:27:39  -111.785802c -4.16  -2.93
iter:   9 06:28:30  -111.778678c -4.62  -3.06
iter:  10 06:29:22  -111.777370c -5.11  -3.24
iter:  11 06:30:15  -111.777170c -4.89  -3.30
iter:  12 06:31:07  -111.776477c -5.08  -3.51
iter:  13 06:31:58  -111.776390c -5.62  -3.56
iter:  14 06:32:50  -111.776260c -5.84  -3.71
iter:  15 06:33:43  -111.776089c -5.89  -3.78
iter:  16 06:34:34  -111.776204c -5.73  -3.90
iter:  17 06:35:26  -111.775852c -6.16  -3.98
iter:  18 06:36:18  -111.775895c -6.69  -4.14c
iter:  19 06:37:09  -111.775769c -6.56  -4.17c
iter:  20 06:38:01  -111.775833c -6.75  -4.23c
iter:  21 06:38:52  -111.775843c -6.97  -4.31c
iter:  22 06:39:43  -111.775872c -7.19  -4.50c
iter:  23 06:40:34  -111.775938c -7.16  -4.67c
iter:  24 06:41:26  -111.775900c -7.75c -4.82c

Converged after 24 iterations.

Dipole moment: (2.924954, 2.502706, -0.363488) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -186.541883
Potential:      +22.064598
External:        +0.000000
XC:             +56.594901
Entropy (-ST):   -2.124796
Local:           -2.831118
--------------------------
Free energy:   -112.838298
Extrapolated:  -111.775900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40550    1.37806
  0   291     -0.36418    1.18889
  0   292     -0.35563    1.14736
  0   293     -0.33356    1.03806

  1   290     -0.39865    1.34835
  1   291     -0.37502    1.24057
  1   292     -0.35067    1.12302
  1   293     -0.32529    0.99674


Fermi level: -0.32594

No gap

Forces in eV/Ang:
  0 Pd    0.04967   -0.01178   -0.03333
  1 Pd    0.09338   -0.03247   -0.00247
  2 Pd    0.01180    0.04245   -0.02127
  3 Pd   -0.02327    0.01507   -0.02177
  4 Pd   -0.08846   -0.00222   -0.11563
  5 Pd   -0.04285    0.04546   -0.06426
  6 Au   -0.02800    0.02149    0.07423
  7 Pd   -0.00150    0.07268    0.20088
  8 Pd    0.04000    0.03884   -0.00693
  9 Pd    0.00178   -0.02874   -0.02507
 10 Au   -0.06469    0.04487   -0.07082
 11 Pd   -0.00913    0.02092   -0.10126
 12 Au    0.02876   -0.02033    0.08976
 13 Pd    0.01059    0.05380    0.01737
 14 Pd   -0.01463   -0.05443    0.03000
 15 Pd    0.03909   -0.02856   -0.04046
 16 Au    0.04605   -0.04164   -0.03889
 17 Pd    0.00800   -0.05967   -0.14861
 18 Pd    0.10464    0.04867    0.05565
 19 Pd    0.03658   -0.01372    0.08666
 20 Pd    0.00692   -0.01470    0.05456
 21 Pd    0.03538   -0.03804    0.08828
 22 Pd    0.00254    0.02717    0.02304
 23 Pd   -0.06094    0.00854    0.04581
 24 Pd   -0.00098   -0.03920    0.00553
 25 Pd    0.11837   -0.02348    0.00288
 26 Au   -0.05299   -0.02222   -0.17582
 27 Pd   -0.12035   -0.04192   -0.01031
 28 Pd   -0.00873   -0.01447    0.03853
 29 Au    0.01401   -0.01314   -0.07914
 30 Pd   -0.05951   -0.04864   -0.06411
 31 Au    0.00998    0.01762    0.05031
 32 Pd    0.02263   -0.03397    0.05621
 33 Pd    0.00999    0.01304   -0.04811
 34 Pd    0.08258    0.03312   -0.05668
 35 Pd    0.02818    0.03057    0.11794
 36 Pd   -0.04645    0.01010    0.05112
 37 Pd   -0.04006    0.03727    0.00203
 38 Au   -0.13713    0.00109    0.03422

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         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     6.348922    0.015192   10.185793    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112974    2.164802   10.131209    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564457    4.022754   10.866402    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803806    1.857735   10.861262    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256118    3.645269   11.568681    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465473    1.482626   11.598522    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946892    3.322958   12.513774    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148043    1.077220   12.525874    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679399    2.912758   13.347596    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904852    0.736398   13.321728    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.379768    2.557435   14.129730    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582435    0.365621   14.143641    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071941    2.207267   15.028628    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271276   -0.041169   14.972359    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796523    1.848847   15.812548    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562648    4.033062   15.846359    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500796    1.449528   16.652242    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300464    3.683186   16.635094    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.242383    1.142208   17.552967    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011127    3.303998   17.552138    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929716    0.734682   18.299739    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666705    2.921013   18.293204    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545963    0.369050   19.096111    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372720    2.608669   19.060907    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882260    4.400550   10.081455    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671604    6.578828   10.073774    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.396142    6.220603   10.702975    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010945    5.849964   11.636346    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745151    5.508856   12.510329    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.495357    5.122113   13.315490    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189995    4.809554   14.164826    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650117    6.591509   15.030505    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881811    4.392913   15.007789    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390885    6.217820   15.826588    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.117422    5.828294   16.608492    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791460    5.484477   17.556700    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471306    5.122385   18.257293    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135352    4.759766   18.996452    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.918073    6.949626   19.054312    ( 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 06:42:41  -113.589875  -1.85
iter:   2 06:43:34  -112.912132  -2.07  -2.07
iter:   3 06:44:26  -113.413617  -2.70  -2.28
iter:   4 06:45:18  -111.964937  -3.12  -2.10
iter:   5 06:46:09  -111.854903  -3.92  -2.58
iter:   6 06:47:00  -111.846277c -3.95  -2.91
iter:   7 06:47:53  -111.839449c -4.39  -3.00
iter:   8 06:48:44  -111.835774c -4.31  -3.09
iter:   9 06:49:36  -111.834119c -4.78  -3.24
iter:  10 06:50:28  -111.834586c -4.86  -3.41
iter:  11 06:51:19  -111.835659c -5.23  -3.48
iter:  12 06:52:10  -111.833446c -5.56  -3.38
iter:  13 06:53:02  -111.832597c -5.79  -3.74
iter:  14 06:53:54  -111.832594c -5.74  -3.77
iter:  15 06:54:45  -111.832540c -5.87  -3.98
iter:  16 06:55:37  -111.832603c -6.41  -4.15c
iter:  17 06:56:29  -111.832653c -6.68  -4.20c
iter:  18 06:57:21  -111.832677c -6.83  -4.12c
iter:  19 06:58:12  -111.832640c -6.75  -4.22c
iter:  20 06:59:05  -111.832699c -7.21  -4.43c
iter:  21 06:59:56  -111.832611c -7.30  -4.49c
iter:  22 07:00:47  -111.832655c -7.34  -4.58c
iter:  23 07:01:38  -111.832651c -7.62c -4.82c

Converged after 23 iterations.

Dipole moment: (2.538841, 2.438774, -0.351946) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -190.873813
Potential:      +25.617360
External:        +0.000000
XC:             +57.308810
Entropy (-ST):   -2.105425
Local:           -2.832296
--------------------------
Free energy:   -112.885364
Extrapolated:  -111.832651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42375    1.40557
  0   291     -0.37301    1.17479
  0   292     -0.36948    1.15762
  0   293     -0.34099    1.01650

  1   290     -0.41260    1.35800
  1   291     -0.38713    1.24230
  1   292     -0.35673    1.09493
  1   293     -0.32971    0.96014


Fermi level: -0.33769

No gap

Forces in eV/Ang:
  0 Pd    0.03343   -0.01139   -0.05357
  1 Pd    0.03338   -0.02246   -0.00368
  2 Pd   -0.00324    0.03411   -0.03746
  3 Pd   -0.02460    0.00769    0.02774
  4 Pd   -0.01252   -0.02720   -0.02720
  5 Pd    0.00360   -0.02957    0.01587
  6 Au   -0.00274   -0.01618    0.06993
  7 Pd    0.02098    0.03543    0.06480
  8 Pd   -0.03137    0.04086   -0.01723
  9 Pd   -0.00165   -0.00759    0.01442
 10 Au   -0.02706    0.01683   -0.02148
 11 Pd   -0.00992    0.00888   -0.08317
 12 Au    0.03346   -0.00521    0.02128
 13 Pd   -0.00453    0.04310    0.01192
 14 Pd    0.04198   -0.05515    0.02376
 15 Pd    0.03939   -0.02194   -0.02503
 16 Au    0.01572   -0.00273   -0.04953
 17 Pd   -0.02762   -0.02047   -0.05654
 18 Pd   -0.01746    0.00669    0.02640
 19 Pd    0.00291    0.03342   -0.00151
 20 Pd   -0.00330   -0.02635    0.03952
 21 Pd    0.08153   -0.01884    0.01746
 22 Pd    0.02378    0.00328   -0.02376
 23 Pd   -0.02857   -0.02036    0.01091
 24 Pd   -0.02346   -0.00890    0.02313
 25 Pd   -0.00207    0.01343    0.00823
 26 Au    0.00324    0.00476   -0.03769
 27 Pd   -0.01452    0.00700    0.02773
 28 Pd   -0.01732   -0.00782    0.04567
 29 Au   -0.01691    0.07769   -0.04082
 30 Pd   -0.03113   -0.05341   -0.04570
 31 Au    0.02873   -0.05722    0.00071
 32 Pd    0.01625   -0.01301    0.04117
 33 Pd    0.01818   -0.00029   -0.05414
 34 Pd    0.01680    0.02099   -0.02231
 35 Pd   -0.01234    0.02649    0.00797
 36 Pd    0.01779   -0.00210    0.01250
 37 Pd   -0.03898    0.01616    0.01941
 38 Au   -0.08018    0.02846    0.04973

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         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     6.359375    0.014743   10.187603    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.121778    2.158774   10.135365    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562548    4.027265   10.859675    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801429    1.860836   10.862037    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251175    3.640616   11.552408    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463460    1.481049   11.590584    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943553    3.323186   12.523668    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148494    1.081583   12.537999    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675187    2.917204   13.345489    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905372    0.735075   13.321375    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375885    2.559817   14.123531    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580353    0.366816   14.129575    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075837    2.206953   15.035701    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270512   -0.037543   14.973365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801669    1.842196   15.816664    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566553    4.029946   15.845852    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505485    1.447375   16.647559    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298517    3.680637   16.625958    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.246953    1.147213   17.565954    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015431    3.308434   17.562393    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932196    0.731310   18.308672    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675512    2.917277   18.299622    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545733    0.370169   19.094951    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367319    2.609671   19.061540    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880410    4.399112   10.084971    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674226    6.578736   10.075145    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.396714    6.220092   10.680742    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001511    5.849074   11.633971    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741537    5.508799   12.515726    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.494395    5.131267   13.306337    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185963    4.805096   14.157654    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652822    6.584678   15.034841    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885198    4.390251   15.015513    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393719    6.217178   15.820688    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.124675    5.829199   16.603761    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792262    5.487498   17.569031    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471521    5.121819   18.259517    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126561    4.762251   18.992424    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.901344    6.952267   19.058876    ( 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 07:02:54  -111.991591  -2.71
iter:   2 07:03:45  -112.078412  -3.09  -2.62
iter:   3 07:04:38  -112.255392c -3.39  -2.56
iter:   4 07:05:28  -111.854459  -3.86  -2.38
iter:   5 07:06:19  -111.850472  -4.72  -3.22
iter:   6 07:07:10  -111.848851c -4.93  -3.36
iter:   7 07:08:02  -111.847844c -5.01  -3.48
iter:   8 07:08:54  -111.847640c -5.52  -3.63
iter:   9 07:09:44  -111.846920c -5.55  -3.74
iter:  10 07:10:37  -111.847242c -5.82  -3.84
iter:  11 07:11:28  -111.847060c -6.25  -3.99
iter:  12 07:12:20  -111.846851c -6.53  -4.07c
iter:  13 07:13:12  -111.846919c -6.55  -4.17c
iter:  14 07:14:04  -111.846895c -6.66  -4.34c
iter:  15 07:14:57  -111.846909c -6.93  -4.47c
iter:  16 07:15:50  -111.846855c -7.25  -4.55c
iter:  17 07:16:41  -111.846902c -7.58c -4.58c

Converged after 17 iterations.

Dipole moment: (2.374028, 2.213440, -0.325422) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.120034
Potential:      +26.629561
External:        +0.000000
XC:             +57.521677
Entropy (-ST):   -2.098710
Local:           -2.828751
--------------------------
Free energy:   -112.896258
Extrapolated:  -111.846902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43121    1.41468
  0   291     -0.37826    1.17470
  0   292     -0.37410    1.15445
  0   293     -0.34336    1.00199

  1   290     -0.41850    1.36072
  1   291     -0.39193    1.24008
  1   292     -0.36053    1.08762
  1   293     -0.33201    0.94530


Fermi level: -0.34296

No gap

Forces in eV/Ang:
  0 Pd    0.00896   -0.00205   -0.02453
  1 Pd    0.00533   -0.00199    0.00207
  2 Pd   -0.00061    0.00985   -0.01435
  3 Pd   -0.00434    0.00564    0.03350
  4 Pd    0.00118   -0.01836    0.00371
  5 Pd    0.01615   -0.01239    0.01682
  6 Au   -0.00307   -0.00675    0.01129
  7 Pd    0.01106    0.00074   -0.01159
  8 Pd   -0.00119    0.03262   -0.01147
  9 Pd   -0.01026    0.01001    0.00991
 10 Au   -0.02523    0.03119   -0.02958
 11 Pd    0.01074    0.01490   -0.04121
 12 Au    0.02801   -0.02640    0.04111
 13 Pd   -0.00328    0.00825    0.01237
 14 Pd    0.01932   -0.02750    0.02412
 15 Pd    0.01741   -0.00897   -0.00903
 16 Au    0.00385   -0.00725   -0.03385
 17 Pd   -0.00421    0.00336    0.00119
 18 Pd   -0.01409   -0.00366    0.00047
 19 Pd    0.00320    0.01072   -0.01485
 20 Pd   -0.00827   -0.00898    0.00452
 21 Pd    0.03546    0.00068   -0.01569
 22 Pd    0.00254   -0.00433   -0.03795
 23 Pd   -0.00477   -0.01171    0.00549
 24 Pd   -0.02849   -0.00093    0.03703
 25 Pd   -0.01929    0.00894    0.01885
 26 Au    0.00364   -0.00243   -0.00827
 27 Pd    0.03955    0.00414    0.01765
 28 Pd   -0.02337   -0.00261    0.01440
 29 Au   -0.00603    0.00674   -0.04127
 30 Pd   -0.01123   -0.01191   -0.01624
 31 Au    0.00016   -0.00690    0.02104
 32 Pd    0.00118   -0.00795    0.03403
 33 Pd    0.02330   -0.00270   -0.02229
 34 Pd   -0.02195    0.00417    0.00084
 35 Pd   -0.00808    0.01468   -0.00717
 36 Pd    0.01334    0.00248   -0.00934
 37 Pd   -0.02304   -0.00265    0.01273
 38 Au   -0.03455    0.01785    0.04594

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         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     6.364196    0.014482   10.185866    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125451    2.156450   10.137186    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561849    4.029897   10.855709    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800559    1.862581   10.866289    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249562    3.636929   11.546860    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464616    1.479256   11.589129    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.941259    3.322524   12.528792    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149945    1.083175   12.540685    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673789    2.922874   13.343401    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904110    0.735916   13.322506    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372119    2.564894   14.117779    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580910    0.368995   14.119485    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.080092    2.203205   15.043306    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270115   -0.035207   14.975434    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805467    1.836570   15.821173    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570058    4.027736   15.844830    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.508309    1.445691   16.641757    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297415    3.679967   16.623032    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247017    1.148552   17.570794    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.017807    3.311042   17.564828    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932172    0.729228   18.312189    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682276    2.916279   18.299910    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545533    0.369987   19.089829    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364982    2.608778   19.062377    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876218    4.398594   10.090672    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672908    6.579554   10.078096    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.397368    6.219322   10.671335    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002926    5.849040   11.634848    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737541    5.508688   12.519348    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.493580    5.134611   13.297337    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183227    4.802045   14.153029    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653419    6.582346   15.039296    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886406    4.388131   15.022376    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397480    6.216537   15.816125    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.124589    5.830095   16.602552    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791623    5.490310   17.573196    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472965    5.122036   18.258966    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120578    4.762639   18.992300    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.891165    6.955232   19.065993    ( 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 07:17:59  -111.951584  -3.19
iter:   2 07:18:51  -114.488398  -2.83  -2.68
iter:   3 07:19:44  -111.882665  -3.20  -2.02
iter:   4 07:20:35  -111.853611  -4.11  -2.98
iter:   5 07:21:29  -111.853409c -4.82  -3.50
iter:   6 07:22:20  -111.852426c -5.50  -3.55
iter:   7 07:23:13  -111.852227c -5.38  -3.70
iter:   8 07:24:05  -111.852029c -5.93  -3.97
iter:   9 07:24:57  -111.852093c -6.22  -4.06c
iter:  10 07:25:50  -111.851742c -6.29  -4.07c
iter:  11 07:26:41  -111.851780c -6.63  -4.30c
iter:  12 07:27:33  -111.851723c -7.01  -4.42c
iter:  13 07:28:26  -111.851775c -6.99  -4.48c
iter:  14 07:29:18  -111.851753c -7.39  -4.76c
iter:  15 07:30:10  -111.851757c -7.68c -4.84c

Converged after 15 iterations.

Dipole moment: (2.376222, 2.001897, -0.300187) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.438357
Potential:      +26.897410
External:        +0.000000
XC:             +57.566954
Entropy (-ST):   -2.097410
Local:           -2.829059
--------------------------
Free energy:   -112.900462
Extrapolated:  -111.851757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43310    1.41729
  0   291     -0.37964    1.17528
  0   292     -0.37488    1.15209
  0   293     -0.34326    0.99521

  1   290     -0.41963    1.36012
  1   291     -0.39279    1.23818
  1   292     -0.36158    1.08655
  1   293     -0.33240    0.94097


Fermi level: -0.34422

No gap

Forces in eV/Ang:
  0 Pd   -0.00538   -0.00274   -0.01060
  1 Pd   -0.00401    0.00741   -0.00195
  2 Pd   -0.00350   -0.00452   -0.01617
  3 Pd    0.00643    0.00310    0.02400
  4 Pd    0.01152    0.00159   -0.00486
  5 Pd    0.00962   -0.00620    0.00089
  6 Au   -0.00472   -0.00515    0.00734
  7 Pd   -0.00519   -0.00707   -0.00868
  8 Pd   -0.00690    0.01117    0.00236
  9 Pd    0.00010    0.00752    0.01399
 10 Au    0.01592    0.00481   -0.01362
 11 Pd    0.00651    0.00457   -0.02165
 12 Au   -0.00764   -0.00446    0.01544
 13 Pd   -0.00255   -0.00714   -0.00355
 14 Pd    0.01425   -0.00516    0.00162
 15 Pd   -0.00100    0.00862   -0.01119
 16 Au    0.00416    0.00263   -0.02069
 17 Pd    0.01216    0.00273    0.00743
 18 Pd   -0.01400   -0.00950    0.01438
 19 Pd    0.00243    0.00151   -0.00541
 20 Pd   -0.00558    0.00491   -0.00512
 21 Pd    0.00269    0.00493   -0.02464
 22 Pd   -0.00623   -0.00508   -0.03346
 23 Pd    0.00415   -0.00547   -0.00499
 24 Pd   -0.01862    0.00057    0.02219
 25 Pd   -0.01111   -0.00084    0.01685
 26 Au    0.01489   -0.00519    0.00420
 27 Pd    0.02034    0.00590    0.00196
 28 Pd   -0.01179    0.00446    0.01612
 29 Au   -0.00316    0.01411   -0.01718
 30 Pd    0.00564    0.00798    0.00038
 31 Au    0.00244   -0.01746    0.01042
 32 Pd   -0.00546   -0.00289    0.01711
 33 Pd    0.00552   -0.01078   -0.02947
 34 Pd   -0.01290   -0.00699    0.01753
 35 Pd   -0.01329    0.00886   -0.00167
 36 Pd    0.00063    0.00288   -0.01711
 37 Pd   -0.00392   -0.00668    0.00316
 38 Au   -0.00358    0.00254    0.01848

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.919    17.918   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.485    93.485   1.3% ||
Hamiltonian:                                14.137     0.072   0.0% |
 Atomic:                                     2.016     0.927   0.0% |
  XC Correction:                             1.089     1.089   0.0% |
 Calculate atomic Hamiltonians:              7.513     7.513   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 4.474     4.474   0.1% |
LCAO initialization:                        61.570     0.414   0.0% |
 LCAO eigensolver:                           5.367     0.001   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.365     0.365   0.0% |
  Orbital Layouts:                           0.325     0.325   0.0% |
  Potential matrix:                          4.563     4.563   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              54.314    54.314   0.7% |
 Set positions (LCAO WFS):                   1.474     0.382   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.680     0.680   0.0% |
  ST tci:                                    0.318     0.318   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.459     0.459   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                7039.408   122.982   1.7% ||
 Davidson:                                6122.652  1268.462  17.5% |------|
  Apply H:                                 513.092   503.728   6.9% |--|
   HMM T:                                    9.364     9.364   0.1% |
  Subspace diag:                          1032.290     0.035   0.0% |
   calc_h_matrix:                          725.529   189.289   2.6% ||
    Apply H:                               536.240   525.738   7.2% |--|
     HMM T:                                 10.502    10.502   0.1% |
   diagonalize:                             16.472    16.472   0.2% |
   rotate_psi:                             290.255   290.255   4.0% |-|
  calc. matrices:                         2263.012  1192.185  16.4% |------|
   Apply H:                               1070.828  1050.888  14.5% |-----|
    HMM T:                                  19.940    19.940   0.3% |
  diagonalize:                             470.189   470.189   6.5% |--|
  rotate_psi:                              575.606   575.606   7.9% |--|
 Density:                                  458.710     0.006   0.0% |
  Atomic density matrices:                   1.426     1.426   0.0% |
  Mix:                                     182.856   182.856   2.5% ||
  Multipole moments:                         0.130     0.130   0.0% |
  Pseudo density:                          274.292   274.286   3.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              310.983     1.547   0.0% |
  Atomic:                                   45.824    21.830   0.3% |
   XC Correction:                           23.994    23.994   0.3% |
  Calculate atomic Hamiltonians:           163.724   163.724   2.3% ||
  Communicate:                               0.973     0.973   0.0% |
  Poisson:                                   1.125     1.125   0.0% |
  XC 3D grid:                               97.791    97.791   1.3% ||
 Orthonormalize:                            24.080     0.003   0.0% |
  calc_s_matrix:                             4.156     4.156   0.1% |
  inverse-cholesky:                          0.329     0.329   0.0% |
  projections:                              13.083    13.083   0.2% |
  rotate_psi_s:                              6.510     6.510   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.551    36.551   0.5% |
-------------------------------------------------------------------
Total:                                              7263.565 100.0%

Memory usage: 930.43 MiB
Date: Mon Mar 27 07:30:25 2023
