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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 07:11:36 2023
Arch:   x86_64
Pid:    92962
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: 175.81 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                          
             Au     Pd      Au     Pd          
              Pd      Pd     Pd                
        Au             Au             Pd       
                APd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Au             Au          
              Pd      Pd    PPd                
        Pd             Au             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 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Au     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au     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 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:13:15  -144.381734
iter:   2 07:13:46  -138.375172  -1.31  -1.21
iter:   3 07:14:18  -145.825662  -1.52  -1.25
iter:   4 07:14:50  -132.692263  -1.45  -1.22
iter:   5 07:15:23  -124.245495  -0.62  -1.30
iter:   6 07:15:59  -119.275794  -1.42  -1.64
iter:   7 07:16:39  -114.997786  -2.03  -1.80
iter:   8 07:17:21  -113.354580  -2.07  -1.83
iter:   9 07:18:02  -113.885425  -2.42  -1.91
iter:  10 07:18:42  -112.069777  -2.25  -1.92
iter:  11 07:19:22  -112.077921  -2.76  -2.10
iter:  12 07:20:04  -112.050142c -2.76  -2.16
iter:  13 07:20:45  -111.867041c -3.40  -2.21
iter:  14 07:21:26  -112.309666  -3.09  -2.28
iter:  15 07:22:07  -111.787407  -2.90  -2.27
iter:  16 07:22:48  -111.676043  -3.71  -2.45
iter:  17 07:23:29  -111.665115c -3.84  -2.61
iter:  18 07:24:10  -111.644342c -4.23  -2.76
iter:  19 07:24:51  -111.633398c -4.36  -2.78
iter:  20 07:25:31  -111.620739c -3.82  -2.92
iter:  21 07:26:12  -111.618974c -4.18  -3.04
iter:  22 07:26:53  -111.615752c -4.78  -3.23
iter:  23 07:27:30  -111.615281c -5.63  -3.36
iter:  24 07:28:08  -111.614268c -5.25  -3.43
iter:  25 07:28:48  -111.618617c -5.55  -3.51
iter:  26 07:29:28  -111.614249c -5.75  -3.36
iter:  27 07:30:07  -111.614460c -6.05  -3.70
iter:  28 07:30:47  -111.614291c -5.99  -3.81
iter:  29 07:31:28  -111.614146c -6.57  -3.92
iter:  30 07:32:08  -111.613931c -6.42  -4.01c
iter:  31 07:32:48  -111.613589c -6.50  -4.13c
iter:  32 07:33:28  -111.613923c -7.13  -4.13c
iter:  33 07:34:08  -111.613784c -7.18  -4.16c
iter:  34 07:34:48  -111.613800c -7.43c -4.27c

Converged after 34 iterations.

Dipole moment: (-1.271763, -0.790989, 0.091644) |e|*Ang

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

Kinetic:       -176.535529
Potential:      +13.536153
External:        +0.000000
XC:             +55.300903
Entropy (-ST):   -2.161705
Local:           -2.834475
--------------------------
Free energy:   -112.694653
Extrapolated:  -111.613800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35801    1.45256
  0   291     -0.32555    1.31459
  0   292     -0.29171    1.15516
  0   293     -0.28245    1.10969

  1   290     -0.32056    1.29192
  1   291     -0.29769    1.18418
  1   292     -0.27740    1.08465
  1   293     -0.26300    1.01285


Fermi level: -0.26043

No gap

Forces in eV/Ang:
  0 Pd    0.24957    0.07174    0.57878
  1 Pd    0.20898   -0.08689    0.36763
  2 Pd   -0.04283   -0.00236   -0.03208
  3 Pd   -0.03532    0.05627    0.11769
  4 Au   -0.03853   -0.00353   -0.59159
  5 Pd   -0.18488   -0.11650   -0.20505
  6 Pd   -0.02476   -0.18532    0.00793
  7 Pd   -0.03700    0.07559   -0.24665
  8 Pd    0.04409   -0.25367   -0.09697
  9 Pd    0.15209    0.15702    0.02759
 10 Pd   -0.01614    0.00601    0.07350
 11 Pd   -0.16697    0.00821   -0.01254
 12 Pd    0.15567    0.19229   -0.23052
 13 Au   -0.16426    0.11858   -0.31077
 14 Pd   -0.13624   -0.12439   -0.41302
 15 Au    0.06441    0.10415   -0.23632
 16 Pd   -0.07704    0.00075   -0.09341
 17 Pd    0.10957   -0.00034    0.04534
 18 Au    0.23077    0.46295    0.63535
 19 Pd   -0.01311    0.13624    0.21621
 20 Au    0.02056   -0.06300    0.50668
 21 Au   -0.04832    0.09575    0.59714
 22 Pd    0.08054   -0.08232    0.10565
 23 Pd    0.04810    0.07255   -0.09256
 24 Pd   -0.04490   -0.06287    0.13884
 25 Pd    0.01627    0.06674    0.00385
 26 Pd   -0.07813    0.20617    0.00131
 27 Pd   -0.24785    0.00241   -0.46517
 28 Au    0.12195   -0.12290   -0.17120
 29 Pd    0.14414    0.11507    0.00371
 30 Pd   -0.06980   -0.10147    0.03541
 31 Pd    0.21326    0.04346   -0.18346
 32 Pd   -0.07272   -0.32036   -0.04439
 33 Pd    0.05823    0.03104   -0.22891
 34 Au   -0.15288   -0.32249    0.35060
 35 Pd    0.02953   -0.06081    0.42972
 36 Pd    0.20102   -0.04605    0.09578
 37 Pd   -0.19063   -0.01509   -0.31505
 38 Pd   -0.29303   -0.05281   -0.30003

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304606    0.007174   10.126892    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095379    2.189523   10.105777    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583117    4.029819   10.885031    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789036    1.837471   10.900008    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.275796    3.663334   11.648305    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466328    1.453825   11.686960    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969421    3.278786   12.527483    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173365    1.106665   12.502024    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694392    2.905582   13.336218    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910360    0.748439   13.348674    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380618    2.565182   14.172490    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570703    0.367189   14.163886    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090049    2.217441   14.961314    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263222    0.011858   14.953288    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778944    1.819405   15.762288    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593841    4.040471   15.779958    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.477113    1.465549   16.613475    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290606    3.663652   16.627350    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.200142    1.145401   17.505576    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970587    3.310942   17.463662    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.897208    0.726437   18.311934    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.685151    2.940525   18.320980    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595454    0.358137   19.091057    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387043    2.571836   19.071236    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864824    4.390137   10.082898    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665774    6.601310   10.069399    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.374419    6.248885   10.888370    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.049697    5.862140   11.660947    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.778926    5.483240   12.509570    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499230    5.140668   13.346286    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170085    4.752646   14.168681    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685472    6.598982   14.966019    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862042    4.364388   14.979927    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388055    6.231371   15.780700    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.059194    5.829650   16.657876    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769683    5.489449   17.485013    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.504919    5.124557   18.270845    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.158002    4.761284   19.048987    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.942595    6.955724   19.050489    ( 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 07:36:02  -122.498441  -1.42
iter:   2 07:36:56  -179.217989  -0.91  -1.70
iter:   3 07:37:42  -120.439930  -1.59  -1.30
iter:   4 07:38:21  -113.399605  -2.00  -1.85
iter:   5 07:38:59  -112.252112  -2.56  -2.18
iter:   6 07:39:40  -112.337044  -3.17  -2.38
iter:   7 07:40:21  -111.974051  -3.06  -2.35
iter:   8 07:40:59  -111.927659  -4.12  -2.62
iter:   9 07:41:38  -111.916903c -3.77  -2.74
iter:  10 07:42:19  -111.896988c -3.88  -2.81
iter:  11 07:43:00  -111.895782c -4.44  -3.01
iter:  12 07:43:36  -111.908623c -4.61  -3.07
iter:  13 07:44:08  -111.893372c -4.89  -2.92
iter:  14 07:44:41  -111.889964c -4.70  -3.16
iter:  15 07:45:13  -111.890860c -4.83  -3.36
iter:  16 07:45:45  -111.890171c -5.47  -3.46
iter:  17 07:46:17  -111.889881c -5.54  -3.49
iter:  18 07:46:49  -111.889877c -5.50  -3.66
iter:  19 07:47:23  -111.890356c -5.51  -3.51
iter:  20 07:47:55  -111.889289c -6.06  -3.75
iter:  21 07:48:26  -111.889242c -6.42  -4.00c
iter:  22 07:48:59  -111.889191c -6.47  -4.07c
iter:  23 07:49:32  -111.889322c -6.57  -4.11c
iter:  24 07:50:04  -111.889113c -6.90  -4.25c
iter:  25 07:50:36  -111.889291c -7.17  -4.25c
iter:  26 07:51:09  -111.889223c -7.36  -4.34c
iter:  27 07:51:42  -111.889261c -7.17  -4.45c
iter:  28 07:52:14  -111.889289c -7.39  -4.65c
iter:  29 07:52:46  -111.889356c -7.66c -4.72c

Converged after 29 iterations.

Dipole moment: (-2.193666, -0.812212, 0.087444) |e|*Ang

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

Kinetic:       -186.908789
Potential:      +22.863105
External:        +0.000000
XC:             +56.028500
Entropy (-ST):   -2.152638
Local:           -2.795853
--------------------------
Free energy:   -112.965675
Extrapolated:  -111.889356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36627    1.45278
  0   291     -0.33331    1.31258
  0   292     -0.29901    1.15074
  0   293     -0.28749    1.09402

  1   290     -0.32786    1.28781
  1   291     -0.30526    1.18117
  1   292     -0.28185    1.06603
  1   293     -0.26931    1.00343


Fermi level: -0.26863

No gap

Forces in eV/Ang:
  0 Pd    0.16654    0.03879    0.25197
  1 Pd    0.18629   -0.03905    0.11209
  2 Pd    0.02186   -0.00681   -0.05175
  3 Pd    0.01640    0.03534   -0.00794
  4 Au   -0.11091    0.01490   -0.31816
  5 Pd   -0.08283    0.01510   -0.12644
  6 Pd   -0.06385    0.06092    0.01325
  7 Pd   -0.05930    0.03252    0.04933
  8 Pd    0.11550   -0.01027   -0.09436
  9 Pd   -0.05748   -0.02795   -0.07847
 10 Pd    0.03876    0.04532   -0.12533
 11 Pd    0.03275   -0.03530   -0.05892
 12 Pd   -0.06654   -0.06460   -0.00729
 13 Au    0.06346   -0.05204    0.09387
 14 Pd   -0.01721    0.02280    0.13150
 15 Au   -0.09586   -0.00822    0.09902
 16 Pd   -0.03048   -0.01758    0.04403
 17 Pd   -0.05041   -0.09994   -0.10604
 18 Au    0.14067   -0.00390    0.08443
 19 Pd    0.21387   -0.04831    0.15885
 20 Au    0.10909   -0.01779    0.22371
 21 Au   -0.03624    0.00700    0.19772
 22 Pd   -0.03550    0.04632    0.02279
 23 Pd   -0.07263    0.06128   -0.01099
 24 Pd   -0.02768   -0.07007    0.05796
 25 Pd    0.09561   -0.00168    0.00923
 26 Pd   -0.10884    0.07508   -0.04804
 27 Pd   -0.15902   -0.09731   -0.15495
 28 Au   -0.03371   -0.00663    0.03142
 29 Pd    0.10623   -0.03997   -0.15562
 30 Pd    0.01188   -0.01266   -0.13425
 31 Pd   -0.15777    0.08089    0.05762
 32 Pd    0.00128    0.07485   -0.00747
 33 Pd    0.01889    0.08084   -0.00344
 34 Au    0.18604    0.12182   -0.25169
 35 Pd    0.06548   -0.00721    0.14017
 36 Pd    0.03373   -0.04313   -0.02208
 37 Pd   -0.15580   -0.07908    0.01883
 38 Pd   -0.19898   -0.03269   -0.07779

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331483    0.013820   10.173247    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123460    2.182418   10.129515    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584507    4.028943   10.877965    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789988    1.843268   10.902391    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261507    3.665007   11.593709    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451242    1.452327   11.666113    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961123    3.280794   12.529284    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165262    1.112674   12.500919    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709385    2.897186   13.322246    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907821    0.749553   13.340116    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384775    2.570746   14.159653    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569879    0.363221   14.156520    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086533    2.215192   14.953926    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.266129    0.009018   14.955671    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773042    1.818600   15.766257    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.584254    4.042438   15.785059    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.471307    1.463479   16.616074    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287707    3.651749   16.616013    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.223409    1.158030   17.533594    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995669    3.309046   17.488681    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.910772    0.722539   18.352887    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.679472    2.944065   18.361398    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593508    0.361321   19.096757    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379759    2.581180   19.067310    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860260    4.380020   10.093722    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677613    6.602998   10.070605    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.359257    6.263651   10.882690    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023762    5.850627   11.629351    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.778363    5.478975   12.508468    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515949    5.139166   13.327871    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169524    4.748269   14.153706    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672727    6.609838   14.967688    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860137    4.364235   14.977782    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391950    6.241869   15.773817    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.077010    5.835026   16.637838    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778311    5.486871   17.513847    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.514618    5.118122   18.270926    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.134069    4.751446   19.042317    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.910627    6.950340   19.032746    ( 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 07:53:35  -116.931658  -1.82
iter:   2 07:54:07  -150.723562  -1.24  -1.86
iter:   3 07:54:39  -116.704715  -1.84  -1.45
iter:   4 07:55:11  -112.532211  -2.30  -1.98
iter:   5 07:55:44  -112.099052  -2.97  -2.43
iter:   6 07:56:16  -112.128647  -3.66  -2.66
iter:   7 07:56:47  -112.016686c -3.75  -2.64
iter:   8 07:57:20  -112.014517c -4.30  -2.92
iter:   9 07:57:52  -112.006686c -4.21  -2.93
iter:  10 07:58:24  -112.000234c -4.51  -3.08
iter:  11 07:58:56  -111.999454c -5.02  -3.24
iter:  12 07:59:28  -112.003075c -4.96  -3.31
iter:  13 08:00:01  -111.997063c -4.96  -3.17
iter:  14 08:00:33  -111.996582c -5.29  -3.57
iter:  15 08:01:05  -111.996551c -5.71  -3.62
iter:  16 08:01:37  -111.996313c -5.99  -3.70
iter:  17 08:02:09  -111.996545c -5.84  -3.77
iter:  18 08:02:42  -111.996193c -6.35  -3.98
iter:  19 08:03:14  -111.996724c -6.18  -4.02c
iter:  20 08:03:46  -111.996258c -6.81  -3.96
iter:  21 08:04:18  -111.996344c -6.75  -4.20c
iter:  22 08:04:51  -111.996257c -6.80  -4.25c
iter:  23 08:05:23  -111.996243c -7.33  -4.40c
iter:  24 08:05:56  -111.996150c -7.14  -4.50c
iter:  25 08:06:29  -111.996288c -7.67c -4.53c

Converged after 25 iterations.

Dipole moment: (-1.748351, -0.422756, 0.039453) |e|*Ang

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

Kinetic:       -188.886551
Potential:      +24.367090
External:        +0.000000
XC:             +56.403664
Entropy (-ST):   -2.140657
Local:           -2.810162
--------------------------
Free energy:   -113.066616
Extrapolated:  -111.996288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37482    1.44964
  0   291     -0.34269    1.31277
  0   292     -0.30808    1.14940
  0   293     -0.29311    1.07558

  1   290     -0.33850    1.29376
  1   291     -0.31575    1.18668
  1   292     -0.29022    1.06119
  1   293     -0.27476    0.98396


Fermi level: -0.27797

No gap

Forces in eV/Ang:
  0 Pd    0.10661    0.00777    0.00527
  1 Pd    0.10814   -0.02542   -0.02110
  2 Pd   -0.03443    0.02378   -0.08204
  3 Pd    0.04316    0.03081   -0.04342
  4 Au   -0.04719   -0.04759   -0.18056
  5 Pd    0.00888    0.02329   -0.06745
  6 Pd   -0.03963    0.08995    0.06592
  7 Pd   -0.05930    0.01890    0.19100
  8 Pd    0.03080    0.06298    0.02769
  9 Pd   -0.07074   -0.01801    0.01770
 10 Pd   -0.00693    0.00417   -0.09975
 11 Pd    0.08411    0.02028   -0.03361
 12 Pd   -0.04670   -0.03971    0.07495
 13 Au    0.00238   -0.00240    0.00343
 14 Pd    0.00609    0.04186    0.13723
 15 Au   -0.05184    0.00314    0.04151
 16 Pd    0.01202    0.03485    0.01984
 17 Pd    0.03435   -0.00868   -0.10747
 18 Au    0.08127   -0.02569   -0.00597
 19 Pd    0.08083    0.01289    0.04979
 20 Au    0.05274   -0.02996    0.09393
 21 Au    0.01943    0.00639    0.08687
 22 Pd   -0.01150   -0.00603   -0.02153
 23 Pd   -0.05908   -0.01100    0.00132
 24 Pd    0.01747   -0.01977    0.01059
 25 Pd    0.06747   -0.05968    0.02303
 26 Pd   -0.06411    0.01425   -0.08306
 27 Pd   -0.06759   -0.05644    0.04792
 28 Au   -0.04617    0.03151    0.04400
 29 Pd   -0.02581   -0.03734   -0.02533
 30 Pd    0.00561    0.00446   -0.13032
 31 Pd   -0.04389    0.00530    0.11010
 32 Pd    0.04070    0.02829    0.00599
 33 Pd   -0.03723   -0.01664    0.02561
 34 Au    0.05364   -0.00957   -0.13246
 35 Pd    0.05357    0.03354    0.05527
 36 Pd   -0.03834   -0.02215   -0.06323
 37 Pd   -0.03173   -0.03076   -0.06364
 38 Pd   -0.12514   -0.03199    0.00914

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.360336    0.018290   10.198267    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.152259    2.174867   10.139877    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579003    4.032245   10.862711    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796279    1.850721   10.898475    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.249160    3.658238   11.539186    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444768    1.453481   11.645864    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952053    3.292074   12.540019    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153058    1.118699   12.525582    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719552    2.899938   13.320435    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898750    0.749747   13.340549    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384773    2.573243   14.141610    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579673    0.365183   14.148862    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080871    2.211596   14.959200    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.264712    0.009702   14.951838    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769858    1.822670   15.781609    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.574384    4.045253   15.789108    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.470029    1.468138   16.618381    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293817    3.646648   16.596807    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.246951    1.165738   17.552017    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015710    3.312648   17.507749    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.923439    0.715707   18.388502    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.679833    2.947735   18.397257    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592465    0.360060   19.097025    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369248    2.583663   19.064744    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860734    4.372769   10.101049    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691903    6.595548   10.074557    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.343407    6.273893   10.868268    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001175    5.838426   11.618975    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.773163    5.480396   12.511999    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519692    5.134898   13.318237    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169053    4.745892   14.129704    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665512    6.614802   14.981956    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864531    4.363224   14.977283    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388476    6.243177   15.771768    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.088310    5.829972   16.617090    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789686    5.490158   17.538470    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.515164    5.111952   18.262904    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.118515    4.743396   19.025335    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.876625    6.942895   19.023577    ( 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 08:07:18  -112.774270  -2.02
iter:   2 08:07:50  -113.626666  -2.32  -2.26
iter:   3 08:08:23  -113.171853  -2.68  -2.18
iter:   4 08:08:55  -112.082846  -3.28  -2.21
iter:   5 08:09:28  -112.070197  -3.90  -2.86
iter:   6 08:10:00  -112.059757c -4.26  -2.94
iter:   7 08:10:32  -112.055232c -4.31  -3.07
iter:   8 08:11:05  -112.054472c -4.67  -3.21
iter:   9 08:11:38  -112.052456c -4.94  -3.31
iter:  10 08:12:10  -112.053076c -5.04  -3.39
iter:  11 08:12:42  -112.051795c -5.21  -3.53
iter:  12 08:13:15  -112.051587c -5.58  -3.51
iter:  13 08:13:47  -112.051433c -5.84  -3.76
iter:  14 08:14:19  -112.051322c -5.98  -3.85
iter:  15 08:14:51  -112.051599c -5.93  -3.96
iter:  16 08:15:24  -112.051283c -6.39  -4.03c
iter:  17 08:15:56  -112.051410c -6.76  -4.11c
iter:  18 08:16:27  -112.051256c -7.02  -4.15c
iter:  19 08:17:00  -112.051290c -6.70  -4.16c
iter:  20 08:17:34  -112.051266c -6.93  -4.28c
iter:  21 08:18:06  -112.051227c -7.18  -4.38c
iter:  22 08:18:38  -112.051361c -6.94  -4.43c
iter:  23 08:19:10  -112.051287c -7.63c -4.66c

Converged after 23 iterations.

Dipole moment: (-1.694402, -0.261305, 0.020291) |e|*Ang

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

Kinetic:       -191.361190
Potential:      +26.384183
External:        +0.000000
XC:             +56.788433
Entropy (-ST):   -2.126370
Local:           -2.799528
--------------------------
Free energy:   -113.114472
Extrapolated:  -112.051287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38730    1.45474
  0   291     -0.35419    1.31413
  0   292     -0.31904    1.14826
  0   293     -0.30092    1.05872

  1   290     -0.34975    1.29397
  1   291     -0.33015    1.20211
  1   292     -0.30073    1.05777
  1   293     -0.28161    0.96224


Fermi level: -0.28917

No gap

Forces in eV/Ang:
  0 Pd    0.06182   -0.00897   -0.05414
  1 Pd    0.02549   -0.04330   -0.01494
  2 Pd   -0.03950    0.02212   -0.05083
  3 Pd    0.03725    0.01470    0.00339
  4 Au   -0.00527   -0.05311   -0.07836
  5 Pd    0.04043    0.00081   -0.03430
  6 Pd   -0.00817   -0.00063    0.01996
  7 Pd    0.01182    0.02898    0.03628
  8 Pd   -0.04944    0.02984    0.03040
  9 Pd    0.00347    0.02686    0.07130
 10 Pd   -0.03564    0.03746   -0.03207
 11 Pd   -0.03298    0.03575   -0.01175
 12 Pd    0.01505    0.00549    0.09297
 13 Au   -0.01862   -0.00254    0.06914
 14 Pd    0.02161   -0.00646    0.08826
 15 Au    0.01819   -0.03455    0.02371
 16 Pd    0.03593    0.02124    0.00397
 17 Pd    0.01266   -0.00221   -0.06340
 18 Au   -0.03019   -0.03305   -0.00440
 19 Pd    0.02580    0.01896    0.01315
 20 Au    0.00649    0.03552    0.01820
 21 Au    0.00263   -0.00056    0.01924
 22 Pd   -0.00540   -0.03415   -0.04591
 23 Pd    0.00501   -0.04482   -0.00461
 24 Pd    0.01163    0.02492   -0.01496
 25 Pd   -0.00791   -0.01574    0.02742
 26 Pd    0.01418   -0.02389   -0.03126
 27 Pd   -0.00699   -0.00365    0.03735
 28 Au   -0.01342    0.03303    0.02876
 29 Pd   -0.03388    0.01155   -0.01747
 30 Pd   -0.03618    0.00838   -0.06777
 31 Pd    0.01190   -0.00712    0.07870
 32 Pd    0.01142    0.00757    0.02577
 33 Pd   -0.00384   -0.01726   -0.01349
 34 Au    0.00697    0.01055   -0.05937
 35 Pd   -0.02088    0.03632    0.02754
 36 Pd   -0.03362   -0.02933   -0.03284
 37 Pd    0.02611   -0.01699   -0.05620
 38 Pd   -0.02472   -0.02542    0.02893

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.378718    0.019006   10.203169    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.165788    2.166370   10.143723    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572464    4.035873   10.851569    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802712    1.855163   10.898584    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.244036    3.649729   11.508857    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446614    1.453376   11.633892    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947945    3.294299   12.545394    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150867    1.124786   12.535374    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716957    2.903001   13.322396    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897273    0.753934   13.349384    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380389    2.579394   14.132045    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577006    0.370038   14.144735    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081647    2.211812   14.971438    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.261719    0.009578   14.959513    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771018    1.822325   15.796186    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.573729    4.041797   15.793051    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473723    1.471856   16.619442    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296958    3.643973   16.582859    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.251408    1.165712   17.560343    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.026299    3.316218   17.517073    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.928677    0.718277   18.404785    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.679564    2.949144   18.413940    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591537    0.355294   19.091834    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366870    2.579404   19.062873    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861813    4.373209   10.102243    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695416    6.592065   10.079269    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339858    6.275163   10.860165    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.991668    5.833945   11.617053    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.770450    5.484357   12.516062    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518127    5.135619   13.311828    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163863    4.745727   14.113662    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664749    6.616220   14.995431    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866684    4.363068   14.980264    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387706    6.242316   15.768150    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.093222    5.829812   16.603322    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.790506    5.495340   17.552001    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.512348    5.105825   18.256930    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.115430    4.738224   19.012306    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.861354    6.937076   19.022666    ( 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 08:19:58  -112.201394  -2.56
iter:   2 08:20:27  -112.535726  -3.00  -2.62
iter:   3 08:20:53  -112.306684  -3.31  -2.44
iter:   4 08:21:24  -112.080850  -3.86  -2.49
iter:   5 08:21:56  -112.073043c -4.52  -3.12
iter:   6 08:22:28  -112.071148c -4.93  -3.28
iter:   7 08:23:06  -112.069693c -4.83  -3.38
iter:   8 08:23:47  -112.069202c -5.23  -3.55
iter:   9 08:24:29  -112.068830c -5.48  -3.67
iter:  10 08:25:10  -112.070012c -5.49  -3.82
iter:  11 08:25:50  -112.068781c -5.99  -3.81
iter:  12 08:26:31  -112.068933c -6.26  -3.80
iter:  13 08:27:13  -112.068988c -6.47  -4.04c
iter:  14 08:27:54  -112.068856c -6.43  -4.16c
iter:  15 08:28:34  -112.068875c -6.65  -4.35c
iter:  16 08:29:13  -112.068837c -6.99  -4.46c
iter:  17 08:29:54  -112.068742c -7.24  -4.54c
iter:  18 08:30:36  -112.068908c -7.52c -4.55c

Converged after 18 iterations.

Dipole moment: (-1.407636, 0.087030, -0.016730) |e|*Ang

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

Kinetic:       -191.974958
Potential:      +26.829714
External:        +0.000000
XC:             +56.930205
Entropy (-ST):   -2.119568
Local:           -2.794085
--------------------------
Free energy:   -113.128692
Extrapolated:  -112.068908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39351    1.46279
  0   291     -0.35751    1.31026
  0   292     -0.32453    1.15472
  0   293     -0.30351    1.05080

  1   290     -0.35378    1.29334
  1   291     -0.33621    1.21113
  1   292     -0.30360    1.05128
  1   293     -0.28350    0.95085


Fermi level: -0.29334

No gap

Forces in eV/Ang:
  0 Pd    0.00758   -0.01326   -0.04803
  1 Pd    0.00930   -0.02248   -0.02143
  2 Pd   -0.01168    0.00815   -0.00879
  3 Pd    0.01963   -0.00547    0.02605
  4 Au   -0.00304   -0.01788   -0.04060
  5 Pd    0.02505   -0.00373   -0.00818
  6 Pd    0.01289   -0.01457   -0.01213
  7 Pd    0.01775   -0.00260    0.01501
  8 Pd   -0.04329    0.02701    0.00458
  9 Pd    0.00486    0.01695    0.03744
 10 Pd   -0.01801   -0.00170   -0.01832
 11 Pd   -0.01560    0.03537   -0.01033
 12 Pd    0.01390    0.01177    0.04307
 13 Au   -0.00719    0.02883   -0.01011
 14 Pd    0.02298    0.00132    0.04562
 15 Au    0.00616   -0.00990    0.00156
 16 Pd    0.01670    0.00668   -0.00735
 17 Pd    0.01496    0.01648   -0.01077
 18 Au   -0.02620   -0.00357    0.00399
 19 Pd   -0.03236    0.01624   -0.00866
 20 Au   -0.02907    0.01913   -0.00367
 21 Au    0.01469    0.00477   -0.00380
 22 Pd   -0.00710   -0.04080   -0.05347
 23 Pd    0.02141   -0.03052   -0.01203
 24 Pd   -0.00270    0.01574    0.00053
 25 Pd    0.00536    0.01095    0.04149
 26 Pd    0.02281   -0.02544   -0.00680
 27 Pd    0.03848    0.02903    0.01886
 28 Au   -0.01648    0.03150    0.02448
 29 Pd   -0.04321    0.00862   -0.02785
 30 Pd   -0.02037    0.00442   -0.02304
 31 Pd    0.01198   -0.03020    0.04013
 32 Pd    0.00461   -0.00439    0.01654
 33 Pd    0.00954   -0.02402   -0.01198
 34 Au   -0.03187   -0.01874    0.01011
 35 Pd   -0.02036    0.01771    0.00175
 36 Pd   -0.01094   -0.01477   -0.02483
 37 Pd    0.02842   -0.01779   -0.06404
 38 Pd    0.01877   -0.02555    0.01810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.387266    0.017675   10.199860    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.173223    2.160105   10.142677    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568784    4.038210   10.846108    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807815    1.856169   10.902108    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.240957    3.644448   11.490377    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450144    1.453012   11.627728    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947849    3.293731   12.545709    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152016    1.126647   12.541700    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710992    2.907960   13.323038    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896791    0.757383   13.356949    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376722    2.581434   14.125088    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574528    0.376407   14.141385    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083186    2.212918   14.981622    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.260243    0.013252   14.961170    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774537    1.822739   15.808766    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.573462    4.039268   15.795410    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.477064    1.473974   16.619135    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299833    3.644687   16.575729    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.250495    1.165104   17.564193    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.026956    3.319341   17.520189    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.927219    0.721542   18.411486    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.681371    2.950353   18.420528    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589923    0.348313   19.082688    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368388    2.574157   19.060486    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861618    4.374966   10.103192    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698286    6.592292   10.086819    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.340900    6.272586   10.855963    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.992672    5.835711   11.618103    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766819    5.490149   12.521224    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512202    5.136625   13.304560    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.159449    4.746217   14.103817    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664849    6.613002   15.006228    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868181    4.363053   14.983515    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388825    6.239178   15.765370    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.091840    5.827956   16.598034    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788582    5.499557   17.557811    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.510033    5.101383   18.251109    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117177    4.733341   18.998967    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.857205    6.931233   19.024375    ( 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 08:31:38  -112.801718  -2.79
iter:   2 08:32:19  -124.684445  -1.94  -2.24
iter:   3 08:32:59  -113.105476  -2.49  -1.70
iter:   4 08:33:40  -112.185807  -3.08  -2.31
iter:   5 08:34:16  -112.087938  -3.77  -2.77
iter:   6 08:34:55  -112.080075c -4.55  -3.21
iter:   7 08:35:35  -112.078029c -5.09  -3.40
iter:   8 08:36:16  -112.076703c -4.87  -3.52
iter:   9 08:36:54  -112.076385c -5.67  -3.76
iter:  10 08:37:34  -112.077035c -5.84  -3.84
iter:  11 08:38:13  -112.076051c -6.14  -3.87
iter:  12 08:38:53  -112.076426c -5.81  -3.87
iter:  13 08:39:32  -112.076282c -6.64  -4.06c
iter:  14 08:40:12  -112.076209c -6.63  -4.21c
iter:  15 08:40:52  -112.076158c -6.76  -4.40c
iter:  16 08:41:32  -112.076080c -7.23  -4.59c
iter:  17 08:42:13  -112.076180c -7.60c -4.65c

Converged after 17 iterations.

Dipole moment: (-1.301823, 0.303149, -0.041502) |e|*Ang

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

Kinetic:       -192.130915
Potential:      +26.932856
External:        +0.000000
XC:             +56.971350
Entropy (-ST):   -2.117969
Local:           -2.790486
--------------------------
Free energy:   -113.135165
Extrapolated:  -112.076180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39644    1.46752
  0   291     -0.35804    1.30488
  0   292     -0.32780    1.16227
  0   293     -0.30499    1.04961

  1   290     -0.35573    1.29439
  1   291     -0.33836    1.21319
  1   292     -0.30462    1.04779
  1   293     -0.28409    0.94520


Fermi level: -0.29506

No gap

Forces in eV/Ang:
  0 Pd   -0.00374   -0.00866   -0.01598
  1 Pd    0.00398   -0.00862   -0.01171
  2 Pd   -0.00877   -0.00006    0.00946
  3 Pd    0.00476   -0.01343    0.01950
  4 Au    0.02916    0.00799   -0.00333
  5 Pd    0.00755   -0.00735    0.00840
  6 Pd   -0.00864   -0.00739   -0.00774
  7 Pd    0.01196    0.01371   -0.02846
  8 Pd   -0.01397    0.01101    0.00693
  9 Pd    0.01156    0.00975    0.03751
 10 Pd   -0.00233    0.01096   -0.01000
 11 Pd   -0.01387    0.01181   -0.00504
 12 Pd    0.01817    0.01051   -0.00325
 13 Au   -0.01074    0.02066   -0.00699
 14 Pd    0.00311   -0.00821    0.01160
 15 Au    0.00825   -0.00239   -0.02155
 16 Pd    0.00196    0.00039   -0.01244
 17 Pd   -0.01363   -0.00265   -0.00401
 18 Au   -0.01512    0.00528    0.00392
 19 Pd   -0.01476   -0.00449    0.00017
 20 Au   -0.02152    0.00626   -0.00690
 21 Au   -0.00054   -0.00077   -0.00734
 22 Pd   -0.00140   -0.01991   -0.02622
 23 Pd    0.01234   -0.01041    0.00135
 24 Pd   -0.00293    0.00548    0.00661
 25 Pd    0.00066    0.01671    0.02873
 26 Pd    0.03147   -0.00624    0.01121
 27 Pd    0.01982    0.01822    0.00212
 28 Au   -0.00825    0.00421    0.00895
 29 Pd   -0.00829    0.00696   -0.00308
 30 Pd   -0.00850   -0.00312   -0.01755
 31 Pd    0.01563   -0.00490    0.01076
 32 Pd   -0.01543   -0.00703    0.00944
 33 Pd   -0.00787   -0.00776   -0.02979
 34 Au   -0.00910   -0.00136    0.00471
 35 Pd   -0.01393   -0.01056    0.00373
 36 Pd    0.00407    0.00052   -0.00154
 37 Pd    0.00867   -0.01516   -0.01054
 38 Pd    0.01428   -0.02112    0.01342

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.775    16.775   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     70.611    70.611   1.3% ||
Hamiltonian:                                14.685     0.062   0.0% |
 Atomic:                                     5.418     4.719   0.1% |
  XC Correction:                             0.699     0.699   0.0% |
 Calculate atomic Hamiltonians:              5.073     5.073   0.1% |
 Communicate:                                0.346     0.346   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.029     0.029   0.0% |
 XC 3D grid:                                 3.756     3.756   0.1% |
LCAO initialization:                        47.215     0.327   0.0% |
 LCAO eigensolver:                           3.888     0.001   0.0% |
  Calculate projections:                     0.018     0.018   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.219     0.219   0.0% |
  Potential matrix:                          3.601     3.601   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              42.055    42.055   0.8% |
 Set positions (LCAO WFS):                   0.944     0.195   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.483     0.483   0.0% |
  ST tci:                                    0.204     0.204   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.562     0.562   0.0% |
Redistribute:                                0.022     0.022   0.0% |
SCF-cycle:                                5271.386   147.266   2.7% ||
 Davidson:                                4424.023   821.635  15.1% |-----|
  Apply H:                                 440.554   429.512   7.9% |--|
   HMM T:                                   11.042    11.042   0.2% |
  Subspace diag:                           765.982     0.034   0.0% |
   calc_h_matrix:                          574.807   132.029   2.4% ||
    Apply H:                               442.777   431.031   7.9% |--|
     HMM T:                                 11.746    11.746   0.2% |
   diagonalize:                             13.006    13.006   0.2% |
   rotate_psi:                             178.135   178.135   3.3% ||
  calc. matrices:                         1658.640   780.130  14.3% |-----|
   Apply H:                                878.510   856.368  15.7% |-----|
    HMM T:                                  22.142    22.142   0.4% |
  diagonalize:                             390.251   390.251   7.2% |--|
  rotate_psi:                              346.962   346.962   6.4% |--|
 Density:                                  425.531     0.006   0.0% |
  Atomic density matrices:                   1.157     1.157   0.0% |
  Mix:                                     168.806   168.806   3.1% ||
  Multipole moments:                         0.102     0.102   0.0% |
  Pseudo density:                          255.460   255.454   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              260.606     1.610   0.0% |
  Atomic:                                   33.112    16.662   0.3% |
   XC Correction:                           16.450    16.450   0.3% |
  Calculate atomic Hamiltonians:           127.030   127.030   2.3% ||
  Communicate:                               7.655     7.655   0.1% |
  Poisson:                                   0.841     0.841   0.0% |
  XC 3D grid:                               90.357    90.357   1.7% ||
 Orthonormalize:                            13.959     0.002   0.0% |
  calc_s_matrix:                             2.386     2.386   0.0% |
  inverse-cholesky:                          0.219     0.219   0.0% |
  projections:                               7.864     7.864   0.1% |
  rotate_psi_s:                              3.488     3.488   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.895    27.895   0.5% |
-------------------------------------------------------------------
Total:                                              5449.152 100.0%

Memory usage: 925.80 MiB
Date: Mon Mar 27 08:42:26 2023
