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

User:   lacmarco@node029.cluster
Date:   Mon Mar 27 06:46:37 2023
Arch:   x86_64
Pid:    72160
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: 173.93 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

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

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:48:20  -144.553454
iter:   2 06:48:59  -136.645893  -1.32  -1.21
iter:   3 06:49:37  -147.349605  -1.46  -1.26
iter:   4 06:50:14  -132.396557  -1.36  -1.22
iter:   5 06:50:53  -123.762731  -0.61  -1.31
iter:   6 06:51:33  -117.734593  -1.62  -1.69
iter:   7 06:52:11  -114.411480  -2.07  -1.80
iter:   8 06:52:49  -113.402331  -2.02  -1.83
iter:   9 06:53:25  -113.667384  -2.38  -1.92
iter:  10 06:54:02  -112.181581  -2.33  -1.95
iter:  11 06:54:37  -111.994532  -2.71  -2.12
iter:  12 06:55:14  -111.911128c -3.23  -2.26
iter:  13 06:55:53  -112.013088c -3.45  -2.30
iter:  14 06:56:31  -112.174698c -3.12  -2.33
iter:  15 06:57:11  -111.808698  -3.32  -2.29
iter:  16 06:57:51  -111.716810  -3.53  -2.43
iter:  17 06:58:29  -111.648166c -3.44  -2.61
iter:  18 06:59:08  -111.644114c -3.96  -2.98
iter:  19 06:59:47  -111.644903c -4.17  -3.04
iter:  20 07:00:26  -111.640160c -4.98  -3.13
iter:  21 07:01:05  -111.643582c -5.06  -3.20
iter:  22 07:01:45  -111.638532c -4.90  -3.20
iter:  23 07:02:23  -111.639028c -5.44  -3.46
iter:  24 07:03:02  -111.638132c -5.77  -3.50
iter:  25 07:03:42  -111.638861c -5.82  -3.60
iter:  26 07:04:21  -111.637395c -5.53  -3.59
iter:  27 07:05:00  -111.638156c -6.22  -3.81
iter:  28 07:05:39  -111.637373c -6.30  -3.75
iter:  29 07:06:18  -111.637554c -6.73  -3.92
iter:  30 07:06:56  -111.637300c -6.46  -3.98
iter:  31 07:07:37  -111.637442c -6.61  -4.21c
iter:  32 07:08:16  -111.637283c -7.15  -4.31c
iter:  33 07:08:55  -111.637425c -7.48c -4.40c

Converged after 33 iterations.

Dipole moment: (-0.895666, -1.082983, 0.147311) |e|*Ang

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

Kinetic:       -182.063673
Potential:      +18.549334
External:        +0.000000
XC:             +55.756240
Entropy (-ST):   -2.158294
Local:           -2.800179
--------------------------
Free energy:   -112.716572
Extrapolated:  -111.637425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38456    1.47796
  0   291     -0.35003    1.33433
  0   292     -0.32147    1.20209
  0   293     -0.29143    1.05466

  1   290     -0.34426    1.30846
  1   291     -0.31497    1.17072
  1   292     -0.30697    1.13163
  1   293     -0.27499    0.97248


Fermi level: -0.28049

No gap

Forces in eV/Ang:
  0 Pd    0.21252    0.15648    0.55627
  1 Pd   -0.02790   -0.18462    0.26556
  2 Pd    0.04734   -0.14852   -0.04559
  3 Pd    0.14657    0.02286   -0.16258
  4 Pd   -0.08067   -0.17908   -0.33179
  5 Pd    0.06932    0.09311   -0.20676
  6 Au   -0.17239    0.23138   -0.15471
  7 Pd   -0.43160   -0.14640   -0.27307
  8 Pd    0.20861   -0.01219    0.06586
  9 Au   -0.01149    0.01416    0.02165
 10 Pd   -0.03918   -0.05982   -0.06704
 11 Pd    0.30890    0.11877    0.13433
 12 Au   -0.25127    0.01633    0.32444
 13 Pd   -0.00772   -0.23252   -0.06749
 14 Pd    0.09986    0.19756    0.00903
 15 Pd   -0.17322    0.08928    0.07280
 16 Au    0.01283    0.01254    0.00721
 17 Pd    0.10200    0.17113    0.15803
 18 Pd    0.09984    0.04090    0.41053
 19 Pd    0.03171    0.20064    0.32423
 20 Au   -0.08408    0.06594    0.45633
 21 Pd   -0.00873    0.10517    0.02307
 22 Pd    0.11299   -0.06941    0.10474
 23 Pd    0.06514    0.06676   -0.13609
 24 Au    0.02161    0.03320   -0.43874
 25 Pd   -0.12848    0.02728   -0.13636
 26 Au    0.28743   -0.08691   -0.76017
 27 Pd   -0.14783    0.16490   -0.17890
 28 Pd   -0.14174    0.08205    0.14400
 29 Au    0.02394   -0.36749    0.30697
 30 Pd    0.04876    0.22142    0.14932
 31 Pd   -0.17780   -0.19386    0.11972
 32 Pd    0.13889    0.22113    0.09276
 33 Pd    0.07997   -0.18213    0.02715
 34 Pd    0.13198   -0.14316    0.12524
 35 Pd   -0.05282   -0.09812    0.22662
 36 Pd    0.05620   -0.15778   -0.04586
 37 Pd   -0.11141    0.03146   -0.47615
 38 Pd   -0.25812   -0.11509   -0.57063

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300900    0.015648   10.124641    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071691    2.179750   10.095570    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592134    4.015203   10.883680    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807224    1.834130   10.871981    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271582    3.645779   11.674286    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491748    1.474785   11.686788    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.954659    3.320456   12.511218    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133905    1.084466   12.499383    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710845    2.929730   13.352501    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894002    0.734153   13.348079    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378315    2.558598   14.158436    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618290    0.378246   14.178573    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.049354    2.199845   15.016809    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278877   -0.023252   14.977616    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802553    1.851600   15.804493    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570078    4.038984   15.810870    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.486099    1.466729   16.623537    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289849    3.680799   16.638619    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187049    1.103196   17.483094    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975069    3.317382   17.474464    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.886743    0.739332   18.306900    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689111    2.941466   18.263573    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598699    0.359428   19.090965    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388747    2.571257   19.066883    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871475    4.399744   10.025140    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651298    6.597364   10.055377    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.410975    6.219576   10.812222    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.059698    5.878389   11.689575    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752556    5.503735   12.541090    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.487210    5.092413   13.376612    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181941    4.784935   14.180072    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646367    6.575250   14.996337    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883203    4.418537   14.993641    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390229    6.210054   15.806306    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087679    5.847583   16.635340    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.761448    5.485718   17.464704    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490437    5.113383   18.256681    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165924    4.765938   19.032877    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.946086    6.949496   19.023428    ( 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 07:09:57  -121.941668  -1.42
iter:   2 07:10:40  -175.731491  -0.91  -1.71
iter:   3 07:11:23  -119.005401  -1.53  -1.32
iter:   4 07:12:05  -113.470896  -2.05  -1.89
iter:   5 07:12:46  -112.441260  -2.61  -2.21
iter:   6 07:13:23  -112.333405  -3.41  -2.35
iter:   7 07:13:55  -112.062069  -2.72  -2.41
iter:   8 07:14:24  -111.976612  -3.79  -2.59
iter:   9 07:14:53  -111.946339c -3.69  -2.72
iter:  10 07:15:25  -111.940928c -3.85  -2.86
iter:  11 07:15:59  -111.936088c -4.32  -2.98
iter:  12 07:16:41  -111.936063c -4.75  -3.03
iter:  13 07:17:25  -111.937161c -4.86  -3.10
iter:  14 07:18:10  -111.928847c -4.64  -3.04
iter:  15 07:18:48  -111.929075c -5.11  -3.40
iter:  16 07:19:18  -111.928692c -5.36  -3.50
iter:  17 07:19:49  -111.928727c -5.28  -3.64
iter:  18 07:20:20  -111.928465c -5.77  -3.82
iter:  19 07:20:50  -111.929167c -6.08  -3.85
iter:  20 07:21:21  -111.928574c -6.44  -3.78
iter:  21 07:21:52  -111.928432c -6.25  -3.95
iter:  22 07:22:23  -111.928406c -6.73  -4.04c
iter:  23 07:22:53  -111.928288c -6.79  -4.09c
iter:  24 07:23:24  -111.928292c -6.59  -4.11c
iter:  25 07:23:55  -111.928443c -6.92  -4.27c
iter:  26 07:24:25  -111.928254c -7.11  -4.45c
iter:  27 07:24:55  -111.928418c -7.06  -4.26c
iter:  28 07:25:26  -111.928389c -7.40c -4.67c

Converged after 28 iterations.

Dipole moment: (0.369471, -0.591339, 0.097880) |e|*Ang

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

Kinetic:       -188.114036
Potential:      +23.475348
External:        +0.000000
XC:             +56.606952
Entropy (-ST):   -2.153448
Local:           -2.819929
--------------------------
Free energy:   -113.005113
Extrapolated:  -111.928389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39902    1.47913
  0   291     -0.36374    1.33231
  0   292     -0.33438    1.19608
  0   293     -0.30646    1.05896

  1   290     -0.35977    1.31453
  1   291     -0.32634    1.15711
  1   292     -0.31896    1.12093
  1   293     -0.28959    0.97470


Fermi level: -0.29465

No gap

Forces in eV/Ang:
  0 Pd    0.07666    0.09388    0.17664
  1 Pd    0.05698   -0.08385    0.09754
  2 Pd   -0.00305    0.04807   -0.00358
  3 Pd    0.04494    0.03064   -0.03045
  4 Pd   -0.08842    0.01579   -0.19572
  5 Pd   -0.09737    0.06545   -0.17288
  6 Au   -0.05522    0.03858    0.05553
  7 Pd   -0.03922    0.04015    0.14714
  8 Pd   -0.07697   -0.06855   -0.04799
  9 Au    0.05722   -0.05391   -0.02737
 10 Pd    0.10469   -0.03855    0.02747
 11 Pd   -0.04943   -0.05690   -0.09904
 12 Au   -0.02443   -0.00966    0.05233
 13 Pd    0.02913   -0.02260    0.04974
 14 Pd   -0.09517   -0.00132    0.07295
 15 Pd   -0.04180   -0.00576    0.14628
 16 Au    0.09297   -0.00826    0.05691
 17 Pd   -0.01694   -0.00973   -0.03758
 18 Pd    0.10206    0.05511    0.17878
 19 Pd    0.09552    0.01569    0.21752
 20 Au    0.04260    0.01715    0.21162
 21 Pd   -0.00694   -0.00386    0.06018
 22 Pd   -0.03690    0.02422    0.00346
 23 Pd    0.00840    0.04152   -0.04617
 24 Au    0.03542   -0.05350   -0.20596
 25 Pd    0.08307   -0.03169    0.01363
 26 Au    0.00319   -0.06471   -0.27874
 27 Pd   -0.15923   -0.04712   -0.09368
 28 Pd   -0.01102   -0.00147   -0.06987
 29 Au    0.12059    0.11393   -0.16807
 30 Pd    0.05541    0.00805    0.00163
 31 Pd    0.01404    0.08774    0.14436
 32 Pd   -0.03193   -0.06745    0.02724
 33 Pd   -0.03882    0.06522    0.08684
 34 Pd    0.08723    0.00836   -0.11654
 35 Pd    0.04903   -0.03446    0.21399
 36 Pd   -0.03590   -0.03637   -0.01760
 37 Pd   -0.08413    0.00751   -0.16679
 38 Pd   -0.16992   -0.07508   -0.26523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316231    0.031740   10.161684    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078284    2.164219   10.114950    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592965    4.017537   10.882043    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816779    1.838653   10.863872    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258148    3.643180   11.640592    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481041    1.485592   11.659257    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943117    3.331386   12.514349    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.117721    1.085838   12.511215    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706355    2.920616   13.348043    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901049    0.727599   13.345126    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390741    2.552104   14.160231    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619925    0.374011   14.169331    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.039728    2.199027   15.031907    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282417   -0.032159   14.982257    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792917    1.856534   15.814090    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560238    4.040551   15.831528    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498364    1.465993   16.631029    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290310    3.683971   16.637877    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202728    1.111327   17.516647    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988148    3.324579   17.510761    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.890038    0.743237   18.345851    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687995    2.943687   18.271894    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596882    0.360744   19.094116    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391507    2.578311   19.057441    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.876580    4.393734    9.987370    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658641    6.594001   10.053604    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.418810    6.209025   10.756806    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.035441    5.876601   11.672928    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747480    5.505666   12.535841    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.503307    5.097543   13.362969    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190313    4.791688   14.184139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643575    6.581504   15.017960    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882693    4.415593   14.999534    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387312    6.213720   15.818154    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102285    5.844957   16.623616    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766378    5.478761   17.498025    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487281    5.104640   18.253237    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152247    4.767716   18.999168    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.917607    6.936886   18.974643    ( 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 07:26:13  -118.052491  -1.74
iter:   2 07:26:43  -157.761117  -1.13  -1.81
iter:   3 07:27:13  -116.797155  -1.74  -1.40
iter:   4 07:27:44  -112.828299  -2.27  -2.00
iter:   5 07:28:15  -112.222939  -2.93  -2.37
iter:   6 07:28:45  -112.229336  -3.79  -2.58
iter:   7 07:29:16  -112.065029c -3.23  -2.58
iter:   8 07:29:47  -112.052867c -4.35  -2.85
iter:   9 07:30:18  -112.042487c -4.03  -2.92
iter:  10 07:30:49  -112.041215c -4.51  -3.11
iter:  11 07:31:19  -112.039068c -4.87  -3.17
iter:  12 07:31:50  -112.065168c -4.64  -3.25
iter:  13 07:32:21  -112.036574c -4.98  -2.91
iter:  14 07:32:52  -112.035719c -5.02  -3.43
iter:  15 07:33:23  -112.035623c -5.56  -3.56
iter:  16 07:33:54  -112.035366c -5.75  -3.62
iter:  17 07:34:25  -112.035156c -5.93  -3.78
iter:  18 07:34:55  -112.035442c -5.93  -3.93
iter:  19 07:35:26  -112.035204c -6.45  -4.06c
iter:  20 07:35:59  -112.035661c -6.44  -4.09c
iter:  21 07:36:39  -112.035309c -6.79  -4.03c
iter:  22 07:37:19  -112.035320c -6.91  -4.30c
iter:  23 07:38:01  -112.035253c -6.95  -4.40c
iter:  24 07:38:41  -112.035294c -7.27  -4.50c
iter:  25 07:39:23  -112.035259c -7.38  -4.54c
iter:  26 07:40:03  -112.035380c -7.43c -4.68c

Converged after 26 iterations.

Dipole moment: (0.432829, -0.467353, 0.087076) |e|*Ang

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

Kinetic:       -191.380108
Potential:      +26.106971
External:        +0.000000
XC:             +57.120168
Entropy (-ST):   -2.137524
Local:           -2.813648
--------------------------
Free energy:   -113.104142
Extrapolated:  -112.035380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40980    1.47075
  0   291     -0.37578    1.32830
  0   292     -0.34643    1.19178
  0   293     -0.31859    1.05491

  1   290     -0.37683    1.33299
  1   291     -0.33905    1.15599
  1   292     -0.32827    1.10302
  1   293     -0.30072    0.96563


Fermi level: -0.30759

No gap

Forces in eV/Ang:
  0 Pd    0.01849    0.01969    0.00631
  1 Pd    0.09361   -0.00856    0.04655
  2 Pd   -0.05586    0.07450   -0.02824
  3 Pd   -0.03138    0.02601   -0.00310
  4 Pd   -0.02458    0.00410   -0.09211
  5 Pd   -0.07308    0.01480   -0.06024
  6 Au    0.00194   -0.01742    0.00610
  7 Pd    0.06245    0.05784    0.21395
  8 Pd   -0.00396    0.03742    0.02144
  9 Au   -0.01146   -0.00949   -0.01867
 10 Pd   -0.05135    0.05323   -0.01169
 11 Pd   -0.04263    0.00300   -0.06090
 12 Au    0.09173   -0.02156    0.04122
 13 Pd    0.03202    0.01780    0.02872
 14 Pd   -0.03676   -0.06197    0.06801
 15 Pd    0.02037   -0.01507   -0.06504
 16 Au    0.00940   -0.03061   -0.03191
 17 Pd   -0.00959   -0.02856   -0.11479
 18 Pd    0.12533    0.07976    0.01926
 19 Pd    0.03919   -0.02946    0.10172
 20 Au    0.03876    0.00195    0.13834
 21 Pd    0.01295   -0.06355    0.08522
 22 Pd   -0.08643    0.04176   -0.03143
 23 Pd   -0.01834    0.02755    0.02146
 24 Au    0.00444   -0.05322   -0.02830
 25 Pd    0.08262   -0.03202    0.04793
 26 Au   -0.04450    0.00448   -0.17938
 27 Pd   -0.04488   -0.07350   -0.03559
 28 Pd   -0.00073   -0.02707   -0.05481
 29 Au    0.00321    0.02940   -0.02500
 30 Pd   -0.01967   -0.03308   -0.02881
 31 Pd    0.05278    0.02565    0.07732
 32 Pd    0.02577   -0.07847    0.02858
 33 Pd   -0.03612    0.07140    0.00610
 34 Pd    0.01441   -0.01286   -0.18329
 35 Pd    0.04796    0.01279    0.11262
 36 Pd   -0.04429    0.02868    0.03239
 37 Pd   -0.05399    0.01140   -0.02059
 38 Pd   -0.08862   -0.04319   -0.00276

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327498    0.042629   10.183878    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094011    2.154755   10.132567    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585715    4.027168   10.876628    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817681    1.844424   10.858159    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248591    3.640236   11.610226    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467496    1.492962   11.637604    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.936792    3.336079   12.514081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.114871    1.092703   12.542941    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707249    2.922736   13.350598    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901681    0.724090   13.341646    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386982    2.556782   14.158156    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618754    0.374702   14.159057    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.046165    2.195798   15.048090    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288277   -0.036098   14.987142    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785558    1.852039   15.827645    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557220    4.040194   15.830304    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.504273    1.461402   16.629075    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290558    3.683393   16.623005    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228221    1.126566   17.537376    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999017    3.325724   17.543354    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895684    0.745874   18.386725    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689383    2.936643   18.287744    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585152    0.366349   19.092132    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390734    2.585849   19.055271    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879356    4.384247    9.963403    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671535    6.588491   10.058044    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.419238    6.204681   10.699596    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018078    5.867551   11.659168    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743495    5.503561   12.528018    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.509820    5.098293   13.358971    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191086    4.792449   14.183521    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647762    6.584649   15.038764    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888355    4.406227   15.007194    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382129    6.222871   15.823640    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111511    5.840029   16.594278    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774418    5.476747   17.529741    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480458    5.103462   18.256123    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.137813    4.770488   18.977223    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.890680    6.924368   18.948612    ( 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 07:41:05  -113.324643  -1.97
iter:   2 07:41:46  -120.283585  -1.96  -2.16
iter:   3 07:42:25  -112.987296  -2.35  -1.82
iter:   4 07:43:06  -112.153118  -3.03  -2.27
iter:   5 07:43:48  -112.145996  -3.50  -2.78
iter:   6 07:44:29  -112.122806c -3.99  -2.76
iter:   7 07:45:09  -112.098295c -4.33  -2.89
iter:   8 07:45:49  -112.094760c -4.24  -3.09
iter:   9 07:46:31  -112.093535c -4.89  -3.26
iter:  10 07:47:11  -112.096555c -4.96  -3.35
iter:  11 07:47:51  -112.091863c -5.15  -3.31
iter:  12 07:48:31  -112.091287c -5.21  -3.61
iter:  13 07:49:13  -112.091202c -5.73  -3.75
iter:  14 07:49:54  -112.091055c -5.90  -3.85
iter:  15 07:50:34  -112.091850c -5.74  -4.00c
iter:  16 07:51:14  -112.091047c -6.44  -3.88
iter:  17 07:51:57  -112.091187c -6.74  -4.22c
iter:  18 07:52:38  -112.091210c -6.96  -4.24c
iter:  19 07:53:17  -112.091148c -6.93  -4.33c
iter:  20 07:53:59  -112.091114c -7.08  -4.44c
iter:  21 07:54:40  -112.091178c -7.38  -4.64c
iter:  22 07:55:20  -112.091074c -7.48c -4.65c

Converged after 22 iterations.

Dipole moment: (0.081012, -0.171228, 0.054719) |e|*Ang

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

Kinetic:       -194.468048
Potential:      +28.605227
External:        +0.000000
XC:             +57.642572
Entropy (-ST):   -2.118212
Local:           -2.811718
--------------------------
Free energy:   -113.150180
Extrapolated:  -112.091074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42340    1.47411
  0   291     -0.38509    1.31297
  0   292     -0.35684    1.18060
  0   293     -0.32914    1.04404

  1   290     -0.39078    1.33840
  1   291     -0.35330    1.16340
  1   292     -0.34033    1.09969
  1   293     -0.31091    0.95295


Fermi level: -0.32032

No gap

Forces in eV/Ang:
  0 Pd    0.02924   -0.00414   -0.00879
  1 Pd    0.05057   -0.00616    0.00412
  2 Pd   -0.04053    0.04786   -0.01972
  3 Pd   -0.03653    0.01738    0.02164
  4 Pd   -0.01109   -0.00140   -0.01688
  5 Pd   -0.00039   -0.01987    0.01829
  6 Au    0.03282   -0.01902    0.03498
  7 Pd    0.02826    0.02869    0.09172
  8 Pd   -0.03511    0.02530    0.00416
  9 Au    0.02051   -0.00319    0.01095
 10 Pd   -0.02914    0.02679   -0.02980
 11 Pd   -0.03368   -0.00614   -0.06751
 12 Au    0.07707    0.01457   -0.00728
 13 Pd    0.02643    0.02426   -0.01671
 14 Pd    0.02280   -0.05723    0.05450
 15 Pd    0.02735   -0.03392   -0.01755
 16 Au    0.00860    0.00155   -0.01950
 17 Pd   -0.03596   -0.01760   -0.06202
 18 Pd    0.02409    0.03408   -0.00613
 19 Pd    0.01355    0.00467    0.02712
 20 Au   -0.00616   -0.00357    0.07606
 21 Pd    0.04085   -0.03220    0.02904
 22 Pd   -0.03171    0.01435   -0.03995
 23 Pd   -0.01662   -0.00808   -0.00399
 24 Au   -0.01613    0.00650    0.04139
 25 Pd   -0.00957   -0.01210    0.02723
 26 Au   -0.01606    0.01489   -0.04164
 27 Pd    0.01029   -0.02125   -0.00438
 28 Pd   -0.00421   -0.02178   -0.00899
 29 Au   -0.02090    0.07005   -0.05918
 30 Pd   -0.02868   -0.04719   -0.08738
 31 Pd    0.03191   -0.02307    0.02653
 32 Pd    0.03952   -0.04785    0.00557
 33 Pd   -0.02026    0.02482   -0.02140
 34 Pd   -0.00441   -0.00744   -0.05740
 35 Pd    0.00891    0.01318    0.01744
 36 Pd   -0.02407    0.01039    0.00998
 37 Pd   -0.03122    0.02234   -0.00089
 38 Pd   -0.04262   -0.01236    0.05355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336088    0.046359   10.192948    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104479    2.149802   10.139561    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579032    4.035116   10.872498    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814386    1.848449   10.858519    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243629    3.638378   11.597407    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464184    1.493074   11.632464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.938218    3.336460   12.518364    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.114694    1.097403   12.561471    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703211    2.925764   13.351593    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905187    0.722457   13.342314    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383149    2.560517   14.153492    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.615530    0.374192   14.147608    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.055953    2.197174   15.053145    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293327   -0.035440   14.985886    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786883    1.844685   15.838669    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558686    4.036034   15.829822    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507751    1.460713   16.626708    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286199    3.681966   16.612274    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.238376    1.135139   17.545516    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004308    3.328188   17.558207    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895829    0.746560   18.410790    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695125    2.931545   18.295676    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578887    0.369197   19.087039    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388857    2.587155   19.052814    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.878238    4.382915    9.958965    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672770    6.585586   10.061840    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.419189    6.204529   10.674154    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013249    5.863499   11.653549    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741009    5.500723   12.525484    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.509756    5.106745   13.350338    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188270    4.787776   14.172476    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651862    6.581713   15.048955    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.895513    4.398628   15.010422    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378461    6.227515   15.822948    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.114630    5.837123   16.580227    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777395    5.477079   17.542362    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475811    5.103131   18.257535    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128963    4.774406   18.967552    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.875812    6.918558   18.943837    ( 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 07:56:27  -112.299065  -2.56
iter:   2 07:57:09  -112.750948  -2.92  -2.57
iter:   3 07:57:50  -112.548759  -3.12  -2.31
iter:   4 07:58:30  -112.113754  -3.77  -2.40
iter:   5 07:59:11  -112.111150  -4.57  -3.18
iter:   6 07:59:53  -112.108756c -4.71  -3.27
iter:   7 08:00:34  -112.107601c -4.80  -3.39
iter:   8 08:01:14  -112.107837c -5.40  -3.56
iter:   9 08:01:55  -112.106804c -5.52  -3.65
iter:  10 08:02:36  -112.108260c -5.54  -3.68
iter:  11 08:03:16  -112.106812c -5.87  -3.66
iter:  12 08:03:57  -112.106811c -6.30  -3.98
iter:  13 08:04:45  -112.106744c -6.41  -4.06c
iter:  14 08:05:27  -112.106624c -6.33  -4.21c
iter:  15 08:06:06  -112.106653c -6.76  -4.40c
iter:  16 08:06:47  -112.106571c -7.19  -4.43c
iter:  17 08:07:29  -112.106676c -7.42c -4.41c

Converged after 17 iterations.

Dipole moment: (0.089505, -0.034587, 0.037014) |e|*Ang

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

Kinetic:       -195.404330
Potential:      +29.336231
External:        +0.000000
XC:             +57.812205
Entropy (-ST):   -2.109283
Local:           -2.796140
--------------------------
Free energy:   -113.161317
Extrapolated:  -112.106676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43175    1.48190
  0   291     -0.38956    1.30452
  0   292     -0.36241    1.17683
  0   293     -0.33436    1.03845

  1   290     -0.39660    1.33609
  1   291     -0.36046    1.16739
  1   292     -0.34579    1.09535
  1   293     -0.31584    0.94593


Fermi level: -0.32666

No gap

Forces in eV/Ang:
  0 Pd    0.01074    0.00432   -0.01430
  1 Pd    0.00439    0.00368   -0.00177
  2 Pd   -0.00573   -0.00153   -0.00234
  3 Pd   -0.00467   -0.00042    0.02675
  4 Pd    0.00484   -0.00374    0.00598
  5 Pd    0.01152   -0.00812    0.02685
  6 Au    0.01234   -0.02255    0.01042
  7 Pd    0.02812    0.01185   -0.01400
  8 Pd    0.00237    0.01309    0.00506
  9 Au   -0.00394    0.00952    0.01198
 10 Pd   -0.01678    0.01838   -0.01622
 11 Pd    0.01267    0.00547   -0.01499
 12 Au    0.03269    0.01116    0.00921
 13 Pd   -0.00054    0.00826   -0.00160
 14 Pd    0.02844   -0.02858    0.03357
 15 Pd    0.02059   -0.01820   -0.00976
 16 Au    0.01384   -0.02142   -0.03409
 17 Pd   -0.00327    0.00472   -0.01588
 18 Pd   -0.02715   -0.00391   -0.01414
 19 Pd    0.00051    0.00991   -0.01073
 20 Au   -0.02957    0.00798    0.03414
 21 Pd    0.01370    0.00164    0.00139
 22 Pd    0.00209   -0.00704   -0.02388
 23 Pd   -0.00073   -0.01025    0.00361
 24 Au   -0.02859    0.01256    0.04876
 25 Pd   -0.02022    0.01349    0.02152
 26 Au    0.00106    0.00925   -0.00044
 27 Pd    0.02505   -0.00103    0.00558
 28 Pd    0.00097    0.00958    0.01675
 29 Au   -0.02788    0.01045   -0.03411
 30 Pd   -0.01413   -0.00893   -0.04167
 31 Pd    0.00207   -0.01246    0.00326
 32 Pd    0.00948   -0.00445    0.01084
 33 Pd    0.00892   -0.01497   -0.02251
 34 Pd   -0.01532   -0.00784   -0.00376
 35 Pd   -0.01801    0.00672   -0.01659
 36 Pd   -0.00426    0.00137    0.00281
 37 Pd   -0.02131    0.00729    0.00762
 38 Pd    0.00049    0.00555    0.04910

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337977    0.047021   10.191610    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106070    2.149913   10.139727    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577632    4.035943   10.871859    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813319    1.848793   10.861805    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243757    3.637969   11.597218    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465146    1.492008   11.635301    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.940017    3.333677   12.520233    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.118320    1.099380   12.562045    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702737    2.927558   13.352161    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905184    0.723344   13.343751    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380933    2.563020   14.151221    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616241    0.374591   14.144512    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.060971    2.198612   15.054254    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293812   -0.034145   14.985587    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790190    1.840442   15.843604    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561384    4.033400   15.828657    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509669    1.458260   16.622628    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285197    3.682150   16.609216    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236140    1.135503   17.544261    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004859    3.329373   17.558092    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.892553    0.747443   18.416571    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697337    2.931099   18.296575    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578390    0.368756   19.083661    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388496    2.586007   19.053084    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.874843    4.384232    9.964615    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670650    6.586788   10.064807    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.418991    6.205675   10.672503    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015810    5.862821   11.653838    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741019    5.501403   12.526986    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.506549    5.109347   13.345137    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186305    4.785975   14.166326    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652724    6.580163   15.050198    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.897199    4.397081   15.011841    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378995    6.226485   15.820267    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113053    5.836113   16.578324    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775695    5.477992   17.541436    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474792    5.103416   18.258026    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125781    4.775626   18.967981    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.874650    6.918744   18.949631    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:08:27  -112.405533  -3.41
iter:   2 08:09:02  -118.662254  -2.33  -2.43
iter:   3 08:09:39  -112.354793  -2.82  -1.84
iter:   4 08:10:16  -112.126304  -3.62  -2.56
iter:   5 08:10:52  -112.110493c -4.31  -3.15
iter:   6 08:11:27  -112.110462c -5.27  -3.64
iter:   7 08:12:04  -112.110603c -5.60  -3.69
iter:   8 08:12:38  -112.109620c -5.63  -3.75
iter:   9 08:13:10  -112.109700c -6.14  -4.03c
iter:  10 08:13:38  -112.109482c -6.23  -4.15c
iter:  11 08:14:09  -112.109621c -6.51  -4.27c
iter:  12 08:14:43  -112.109449c -6.91  -4.21c
iter:  13 08:15:17  -112.109405c -7.13  -4.39c
iter:  14 08:15:58  -112.109328c -7.16  -4.54c
iter:  15 08:16:41  -112.109377c -7.71c -4.84c

Converged after 15 iterations.

Dipole moment: (0.130959, -0.091366, 0.043044) |e|*Ang

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

Kinetic:       -195.405741
Potential:      +29.342358
External:        +0.000000
XC:             +57.813310
Entropy (-ST):   -2.109960
Local:           -2.804323
--------------------------
Free energy:   -113.164357
Extrapolated:  -112.109377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43202    1.48377
  0   291     -0.38918    1.30378
  0   292     -0.36249    1.17832
  0   293     -0.33405    1.03799

  1   290     -0.39523    1.33098
  1   291     -0.36028    1.16759
  1   292     -0.34526    1.09378
  1   293     -0.31600    0.94784


Fermi level: -0.32645

No gap

Forces in eV/Ang:
  0 Pd    0.00327    0.00615   -0.00119
  1 Pd   -0.00093    0.00638   -0.00548
  2 Pd   -0.00227   -0.00690   -0.01413
  3 Pd    0.00746    0.00157    0.00901
  4 Pd    0.00392    0.00180   -0.00629
  5 Pd    0.01031   -0.00228    0.01178
  6 Au    0.00177    0.00277    0.00737
  7 Pd   -0.00350    0.00444   -0.00098
  8 Pd    0.00397    0.00270    0.01015
  9 Au    0.00719    0.00687    0.02094
 10 Pd    0.01186    0.00790   -0.01607
 11 Pd    0.00897   -0.00210   -0.01475
 12 Au   -0.00397    0.00257    0.01730
 13 Pd    0.00884   -0.00114   -0.00814
 14 Pd    0.01563   -0.01773    0.02442
 15 Pd    0.00711   -0.00356   -0.00544
 16 Au    0.01317   -0.00982   -0.01147
 17 Pd    0.00574    0.00154   -0.00680
 18 Pd   -0.01292   -0.00934    0.00133
 19 Pd   -0.00403    0.00368    0.00462
 20 Au   -0.02588    0.00700    0.01832
 21 Pd    0.00263   -0.00250   -0.00015
 22 Pd    0.00149   -0.00649   -0.02339
 23 Pd    0.00205   -0.00738   -0.00807
 24 Au   -0.02096    0.00956    0.02736
 25 Pd   -0.00808    0.00329    0.00950
 26 Au    0.01134   -0.00013    0.00129
 27 Pd    0.00787    0.00606   -0.00353
 28 Pd   -0.01110    0.00705    0.01961
 29 Au   -0.00473    0.00091   -0.00933
 30 Pd   -0.00447    0.00256   -0.02353
 31 Pd   -0.00039   -0.00592    0.01922
 32 Pd    0.00638    0.00660    0.00982
 33 Pd   -0.00330   -0.01530   -0.01776
 34 Pd   -0.00004   -0.00745    0.00462
 35 Pd   -0.01315    0.00601   -0.01051
 36 Pd   -0.00840    0.00417   -0.00605
 37 Pd   -0.01204    0.00146   -0.00935
 38 Pd   -0.00574    0.00015    0.00779

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.558    19.558   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.127    81.127   1.5% ||
Hamiltonian:                                13.316     0.077   0.0% |
 Atomic:                                     2.803     2.096   0.0% |
  XC Correction:                             0.707     0.707   0.0% |
 Calculate atomic Hamiltonians:              6.156     6.156   0.1% |
 Communicate:                                0.019     0.019   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 4.206     4.206   0.1% |
LCAO initialization:                        56.358     0.325   0.0% |
 LCAO eigensolver:                           4.309     0.002   0.0% |
  Calculate projections:                     0.033     0.033   0.0% |
  DenseAtomicCorrection:                     0.029     0.029   0.0% |
  Distribute overlap matrix:                 0.408     0.408   0.0% |
  Orbital Layouts:                           0.346     0.346   0.0% |
  Potential matrix:                          3.438     3.438   0.1% |
  Sum over cells:                            0.052     0.052   0.0% |
 LCAO to grid:                              50.673    50.673   0.9% |
 Set positions (LCAO WFS):                   1.050     0.229   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.561     0.561   0.0% |
  ST tci:                                    0.197     0.197   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.412     0.412   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                5223.103   125.510   2.3% ||
 Davidson:                                4398.442   813.114  15.0% |-----|
  Apply H:                                 455.159   443.370   8.2% |--|
   HMM T:                                   11.789    11.789   0.2% |
  Subspace diag:                           780.242     0.035   0.0% |
   calc_h_matrix:                          589.384   129.539   2.4% ||
    Apply H:                               459.845   446.176   8.2% |--|
     HMM T:                                 13.669    13.669   0.3% |
   diagonalize:                             13.012    13.012   0.2% |
   rotate_psi:                             177.811   177.811   3.3% ||
  calc. matrices:                         1667.035   757.982  14.0% |-----|
   Apply H:                                909.052   885.641  16.3% |------|
    HMM T:                                  23.411    23.411   0.4% |
  diagonalize:                             342.777   342.777   6.3% |--|
  rotate_psi:                              340.116   340.116   6.3% |--|
 Density:                                  421.541     0.006   0.0% |
  Atomic density matrices:                   1.243     1.243   0.0% |
  Mix:                                     169.052   169.052   3.1% ||
  Multipole moments:                         0.091     0.091   0.0% |
  Pseudo density:                          251.150   251.143   4.6% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              261.230     1.630   0.0% |
  Atomic:                                   41.640    25.831   0.5% |
   XC Correction:                           15.809    15.809   0.3% |
  Calculate atomic Hamiltonians:           126.751   126.751   2.3% ||
  Communicate:                               1.483     1.483   0.0% |
  Poisson:                                   1.027     1.027   0.0% |
  XC 3D grid:                               88.700    88.700   1.6% ||
 Orthonormalize:                            16.381     0.003   0.0% |
  calc_s_matrix:                             2.706     2.706   0.0% |
  inverse-cholesky:                          0.545     0.545   0.0% |
  projections:                               9.009     9.009   0.2% |
  rotate_psi_s:                              4.119     4.119   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.063    29.063   0.5% |
-------------------------------------------------------------------
Total:                                              5422.979 100.0%

Memory usage: 919.75 MiB
Date: Mon Mar 27 08:17:00 2023
