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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 05:23:19 2023
Arch:   x86_64
Pid:    2451
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.86 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Au      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Au             Pd       
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Au     Pd             Pd          
              Pd      Pd    PPd                
        Au             Au             Pd       
                APd    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 Au     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 Au     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 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 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 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:25:04  -144.363659
iter:   2 05:25:43  -134.560807  -1.32  -1.20
iter:   3 05:26:23  -137.672835  -1.44  -1.27
iter:   4 05:27:01  -147.916845  -0.95  -1.27
iter:   5 05:27:41  -128.944587  -0.69  -1.29
iter:   6 05:28:20  -118.249193  -1.76  -1.69
iter:   7 05:29:00  -113.263517  -1.78  -1.78
iter:   8 05:29:38  -112.550748  -2.34  -1.83
iter:   9 05:30:17  -112.956787  -2.10  -1.94
iter:  10 05:30:57  -112.925855  -2.61  -2.00
iter:  11 05:31:34  -112.075249  -2.83  -2.02
iter:  12 05:32:13  -111.726935  -2.98  -2.15
iter:  13 05:32:53  -111.558568  -2.74  -2.24
iter:  14 05:33:33  -111.563052c -3.27  -2.37
iter:  15 05:34:12  -111.589563c -3.53  -2.44
iter:  16 05:34:48  -111.539000c -3.55  -2.50
iter:  17 05:35:28  -111.467337c -3.51  -2.58
iter:  18 05:36:08  -111.464347c -4.22  -2.95
iter:  19 05:36:46  -111.461781c -4.48  -3.04
iter:  20 05:37:25  -111.458550c -4.63  -3.10
iter:  21 05:38:06  -111.458922c -5.02  -3.25
iter:  22 05:38:45  -111.461377c -5.33  -3.31
iter:  23 05:39:23  -111.458895c -5.34  -3.27
iter:  24 05:40:03  -111.458084c -5.32  -3.44
iter:  25 05:40:42  -111.457839c -5.75  -3.70
iter:  26 05:41:21  -111.457810c -6.14  -3.79
iter:  27 05:42:00  -111.457621c -6.32  -3.82
iter:  28 05:42:40  -111.457598c -6.19  -3.95
iter:  29 05:43:20  -111.457421c -6.46  -3.91
iter:  30 05:43:59  -111.457401c -6.81  -4.20c
iter:  31 05:44:38  -111.457386c -7.11  -4.35c
iter:  32 05:45:17  -111.457423c -7.12  -4.36c
iter:  33 05:45:56  -111.457446c -7.48c -4.54c

Converged after 33 iterations.

Dipole moment: (-2.686678, -1.531486, 0.096584) |e|*Ang

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

Kinetic:       -180.912020
Potential:      +20.454712
External:        +0.000000
XC:             +52.624121
Entropy (-ST):   -2.079791
Local:           -2.584363
--------------------------
Free energy:   -112.497342
Extrapolated:  -111.457446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40324    1.45822
  0   288     -0.38318    1.37547
  0   289     -0.35489    1.24805
  0   290     -0.33410    1.14828

  1   287     -0.38892    1.39984
  1   288     -0.37228    1.32771
  1   289     -0.33140    1.13506
  1   290     -0.31248    1.04122


Fermi level: -0.30423

No gap

Forces in eV/Ang:
  0 Pd    0.26008    0.01759    0.58879
  1 Pd    0.18062   -0.06042    0.32179
  2 Au   -0.00751    0.04719   -0.71479
  3 Pd   -0.11772   -0.02055   -0.18124
  4 Au    0.24338    0.05201   -0.76283
  5 Pd   -0.00744   -0.41304   -0.43510
  6 Pd   -0.14961    0.17174   -0.12034
  7 Pd   -0.08812   -0.20747   -0.18987
  8 Au   -0.09833    0.16129   -0.04444
  9 Au   -0.18953   -0.28498   -0.20289
 10 Au    0.17212   -0.15922    0.34098
 11 Pd    0.24580   -0.40447    0.04779
 12 Pd   -0.11407    0.11160   -0.05702
 13 Pd   -0.03284   -0.23355   -0.11055
 14 Au   -0.02594    0.02681    0.45868
 15 Pd    0.00771    0.33885    0.21767
 16 Pd   -0.11538   -0.10273   -0.06798
 17 Pd    0.10497    0.25437   -0.00522
 18 Au    0.42952    0.10487    0.13337
 19 Pd    0.08364    0.18259    0.26598
 20 Pd    0.19856   -0.10782    0.12109
 21 Pd   -0.10619    0.03804   -0.01417
 22 Pd   -0.24434   -0.10595   -0.06950
 23 Au   -0.12087    0.38192    0.36453
 24 Pd   -0.10794    0.04361    0.18885
 25 Pd   -0.15252    0.04689   -0.05082
 26 Pd    0.12150    0.17159   -0.13791
 27 Pd   -0.02201    0.03400   -0.25901
 28 Pd   -0.31911    0.14127    0.11990
 29 Pd    0.09575    0.28658    0.26666
 30 Pd    0.22454    0.28421    0.18947
 31 Pd   -0.07124   -0.25261    0.02329
 32 Pd   -0.19579    0.24215   -0.02592
 33 Pd    0.04526   -0.13085    0.03915
 34 Pd   -0.10539   -0.31277   -0.09595
 35 Pd    0.18396   -0.20189    0.23297
 36 Pd   -0.02391    0.07642   -0.16074
 37 Pd   -0.06323    0.04661   -0.33392
 38 Au   -0.11499   -0.26848    0.07270

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305657    0.001759   10.127893    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092543    2.192170   10.101193    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.586649    4.034775   10.816760    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780795    1.829788   10.870115    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.303987    3.668887   11.631181    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484073    1.424171   11.663954    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956936    3.314492   12.514655    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168254    1.078359   12.507703    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.680151    2.947079   13.341471    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.876198    0.704239   13.325626    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.399445    2.548658   14.199238    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611980    0.325922   14.169919    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063075    2.209372   14.978664    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276365   -0.023355   14.973311    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.789974    1.834525   15.849458    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588171    4.063941   15.825357    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473279    1.455201   16.616018    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290146    3.689123   16.622294    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.220018    1.109593   17.455378    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980262    3.315577   17.468639    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915007    0.721956   18.273375    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679365    2.934753   18.259850    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562966    0.355774   19.073542    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.370146    2.602773   19.116945    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858520    4.400785   10.087899    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648895    6.599325   10.063932    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.394383    6.245426   10.874449    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.072281    5.865299   11.681564    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734819    5.509657   12.538679    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494392    5.157819   13.372581    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199519    4.791214   14.184087    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657023    6.569375   14.986694    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849735    4.420639   14.981774    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386759    6.215182   15.807506    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.063942    5.830622   16.613221    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785126    5.475341   17.465338    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482425    5.136804   18.245192    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.170742    4.767453   19.047100    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.960399    6.934157   19.087762    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:47:04  -116.390958  -1.36
iter:   2 05:47:44  -116.759962  -1.72  -1.88
iter:   3 05:48:26  -116.596839  -2.01  -1.91
iter:   4 05:49:06  -112.518440  -2.52  -1.87
iter:   5 05:49:46  -112.210681  -2.90  -2.24
iter:   6 05:50:26  -111.845264  -3.09  -2.30
iter:   7 05:51:05  -111.801902  -3.61  -2.58
iter:   8 05:51:45  -111.779177c -3.35  -2.71
iter:   9 05:52:25  -111.764469c -4.21  -2.85
iter:  10 05:53:05  -111.762266c -4.67  -2.96
iter:  11 05:53:46  -111.778614c -4.58  -3.02
iter:  12 05:54:25  -111.760868c -4.61  -2.91
iter:  13 05:55:06  -111.757798c -4.78  -3.12
iter:  14 05:55:45  -111.756931c -4.88  -3.22
iter:  15 05:56:25  -111.757163c -4.97  -3.40
iter:  16 05:57:07  -111.757115c -5.35  -3.60
iter:  17 05:57:47  -111.756816c -5.44  -3.71
iter:  18 05:58:29  -111.757443c -5.82  -3.75
iter:  19 05:59:09  -111.756542c -5.91  -3.60
iter:  20 05:59:50  -111.756496c -6.47  -3.88
iter:  21 06:00:30  -111.756319c -6.33  -3.90
iter:  22 06:01:09  -111.756259c -6.42  -4.01c
iter:  23 06:01:50  -111.756232c -6.60  -4.08c
iter:  24 06:02:30  -111.756335c -6.58  -4.18c
iter:  25 06:03:11  -111.756323c -6.94  -4.21c
iter:  26 06:03:50  -111.756326c -6.95  -4.26c
iter:  27 06:04:31  -111.756319c -7.42c -4.62c

Converged after 27 iterations.

Dipole moment: (-2.259762, -0.127780, -0.063343) |e|*Ang

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

Kinetic:       -189.867979
Potential:      +28.123465
External:        +0.000000
XC:             +53.637538
Entropy (-ST):   -2.083048
Local:           -2.607819
--------------------------
Free energy:   -112.797843
Extrapolated:  -111.756319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41050    1.44559
  0   288     -0.38321    1.32995
  0   289     -0.36705    1.25613
  0   290     -0.34316    1.14152

  1   287     -0.38620    1.34320
  1   288     -0.37543    1.29483
  1   289     -0.33925    1.12231
  1   290     -0.32416    1.04746


Fermi level: -0.31466

No gap

Forces in eV/Ang:
  0 Pd    0.17196   -0.01713    0.20368
  1 Pd    0.17898   -0.07709    0.07596
  2 Au    0.07250    0.00673   -0.21833
  3 Pd    0.01547    0.03277   -0.04845
  4 Au   -0.19463    0.02853   -0.23501
  5 Pd   -0.08869    0.07432   -0.14204
  6 Pd   -0.07127    0.00645    0.08155
  7 Pd   -0.12118    0.10460    0.08353
  8 Au    0.09227   -0.04507   -0.02647
  9 Au    0.04920    0.10070    0.07171
 10 Au   -0.04030    0.08339   -0.19802
 11 Pd   -0.02383    0.05633   -0.06324
 12 Pd    0.09771   -0.01094   -0.04599
 13 Pd    0.04841    0.03593    0.07062
 14 Au   -0.09068    0.00370   -0.13061
 15 Pd   -0.03257   -0.00631    0.00502
 16 Pd    0.12743   -0.03155    0.15784
 17 Pd    0.00159   -0.08667    0.07019
 18 Au    0.01565    0.03961    0.16303
 19 Pd    0.07125    0.08658    0.19393
 20 Pd    0.08005   -0.08623    0.13788
 21 Pd    0.02600    0.01270    0.12812
 22 Pd   -0.01985    0.03918   -0.05238
 23 Au   -0.08740    0.02826    0.10554
 24 Pd   -0.04439   -0.01176    0.09065
 25 Pd    0.00524   -0.06002   -0.08653
 26 Pd   -0.01220    0.03837   -0.09688
 27 Pd   -0.12324   -0.05892   -0.11252
 28 Pd   -0.03815   -0.07051   -0.01004
 29 Pd    0.09930   -0.16823   -0.09421
 30 Pd   -0.02666   -0.06987   -0.13134
 31 Pd   -0.03907    0.01740    0.02381
 32 Pd   -0.00568   -0.06455    0.06155
 33 Pd    0.02004    0.02214    0.00051
 34 Pd    0.12830    0.09644    0.02447
 35 Pd    0.00901   -0.01501    0.19688
 36 Pd   -0.02873    0.03726    0.00709
 37 Pd   -0.07023    0.03266   -0.13959
 38 Au   -0.14488   -0.10417   -0.12283

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329562    0.000245   10.161809    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115626    2.182575   10.115882    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.594389    4.036449   10.778734    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780130    1.832945   10.861225    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.287664    3.673030   11.590380    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474273    1.424015   11.639812    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946194    3.318622   12.521128    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153307    1.085601   12.513004    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688230    2.945394   13.337703    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.877770    0.709511   13.329381    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.398494    2.554556   14.184494    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614292    0.323979   14.163991    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071432    2.210409   14.972520    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280978   -0.024107   14.978789    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.779588    1.835462   15.844399    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584780    4.070016   15.830248    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484843    1.449718   16.631838    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292414    3.684768   16.629829    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.230293    1.115997   17.475782    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989685    3.328644   17.495053    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927682    0.710420   18.290797    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680075    2.936894   18.273509    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555930    0.357923   19.066455    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.358222    2.613471   19.135706    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.851534    4.400375   10.101534    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.646421    6.593729   10.053501    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.395480    6.253027   10.861153    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.058430    5.859565   11.664149    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.724298    5.504802   12.539980    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507109    5.145231   13.367650    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201099    4.789283   14.173575    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651350    6.566227   14.989750    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.845209    4.418447   14.987955    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389842    6.214980   15.808343    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.075801    5.834875   16.613969    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789778    5.469678   17.491414    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478821    5.142383   18.242756    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161837    4.771938   19.025244    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.942338    6.917462   19.075845    ( 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 06:05:32  -113.454306  -2.01
iter:   2 06:06:11  -112.987580  -2.08  -2.08
iter:   3 06:06:53  -112.045668  -2.94  -2.25
iter:   4 06:07:33  -111.975827  -3.52  -2.51
iter:   5 06:08:14  -111.863388c -4.06  -2.60
iter:   6 06:08:54  -111.850127c -3.97  -2.93
iter:   7 06:09:35  -111.845612c -4.48  -3.06
iter:   8 06:10:17  -111.843535c -4.58  -3.19
iter:   9 06:10:57  -111.842804c -4.93  -3.30
iter:  10 06:11:38  -111.843170c -5.02  -3.40
iter:  11 06:12:18  -111.845561c -5.18  -3.52
iter:  12 06:12:59  -111.842376c -5.63  -3.39
iter:  13 06:13:40  -111.842446c -5.83  -3.74
iter:  14 06:14:21  -111.842223c -5.87  -3.86
iter:  15 06:15:02  -111.842124c -6.07  -4.02c
iter:  16 06:15:41  -111.841934c -6.21  -4.12c
iter:  17 06:16:23  -111.841903c -6.72  -4.35c
iter:  18 06:17:03  -111.841952c -7.02  -4.40c
iter:  19 06:17:44  -111.841925c -7.10  -4.28c
iter:  20 06:18:19  -111.841960c -7.17  -4.56c
iter:  21 06:18:59  -111.841979c -7.51c -4.71c

Converged after 21 iterations.

Dipole moment: (-1.794083, 0.688474, -0.155373) |e|*Ang

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

Kinetic:       -193.114452
Potential:      +30.784122
External:        +0.000000
XC:             +54.111942
Entropy (-ST):   -2.073836
Local:           -2.586673
--------------------------
Free energy:   -112.878897
Extrapolated:  -111.841979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41672    1.43719
  0   288     -0.38597    1.30499
  0   289     -0.37477    1.25340
  0   290     -0.34958    1.13229

  1   287     -0.39073    1.32644
  1   288     -0.37871    1.27174
  1   289     -0.34441    1.10681
  1   290     -0.33366    1.05339


Fermi level: -0.32297

No gap

Forces in eV/Ang:
  0 Pd    0.08523   -0.01301    0.02868
  1 Pd    0.10015   -0.04423    0.03208
  2 Au   -0.02007    0.00525   -0.11648
  3 Pd    0.04546    0.03488    0.01272
  4 Au   -0.08842   -0.03485   -0.16813
  5 Pd   -0.06731    0.09121   -0.09408
  6 Pd   -0.04342   -0.01643    0.06329
  7 Pd   -0.02755    0.07734    0.12635
  8 Au    0.03571    0.00541   -0.07884
  9 Au    0.01058   -0.01434   -0.02899
 10 Au   -0.01956    0.02123   -0.06140
 11 Pd    0.00117    0.08662   -0.02435
 12 Pd   -0.02313   -0.00848    0.06851
 13 Pd   -0.00130    0.07590    0.04140
 14 Au    0.02621    0.00052    0.02138
 15 Pd   -0.01650   -0.08282   -0.01057
 16 Pd    0.06075    0.04531    0.02513
 17 Pd    0.00677   -0.09785   -0.03929
 18 Au    0.05616    0.06108    0.10117
 19 Pd    0.05608   -0.01244    0.10997
 20 Pd    0.00453   -0.00156    0.03994
 21 Pd    0.01115   -0.02485    0.05360
 22 Pd    0.01037    0.04633   -0.00173
 23 Au   -0.04936   -0.01126    0.07555
 24 Pd    0.00031   -0.04041    0.04780
 25 Pd    0.07819   -0.03753    0.02906
 26 Pd   -0.07417    0.04056   -0.08119
 27 Pd   -0.11119   -0.03072    0.00382
 28 Pd    0.05242   -0.02821   -0.03113
 29 Pd   -0.00125   -0.05463   -0.12677
 30 Pd   -0.03613   -0.04986   -0.07193
 31 Pd   -0.00527    0.01343    0.04444
 32 Pd    0.03596   -0.05913    0.06393
 33 Pd    0.03085    0.01430   -0.05747
 34 Pd    0.07393    0.04260   -0.07538
 35 Pd    0.00779    0.03113    0.11441
 36 Pd   -0.00835   -0.00568    0.04329
 37 Pd   -0.09984   -0.00074   -0.02460
 38 Au   -0.10023   -0.02059   -0.03792

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.359739   -0.002488   10.191906    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.146828    2.169368   10.133244    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.594664    4.038851   10.729726    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785934    1.840207   10.856430    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267859    3.669835   11.530441    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457753    1.433729   11.605506    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931288    3.320287   12.533492    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139921    1.099519   12.534633    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696964    2.947785   13.321660    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.877667    0.705599   13.323371    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.397114    2.558856   14.171502    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619137    0.332142   14.157554    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069970    2.211055   14.980438    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282571   -0.014763   14.987040    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.778582    1.836397   15.852098    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580376    4.063619   15.833952    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499361    1.453325   16.643018    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296194    3.669424   16.626733    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.251142    1.131153   17.505162    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005175    3.335573   17.530805    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.937560    0.702908   18.308006    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680830    2.934226   18.289278    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550751    0.365439   19.061660    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.342119    2.622268   19.163162    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.846594    4.393850   10.119182    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656460    6.585179   10.052608    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.385010    6.266200   10.838660    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032158    5.851934   11.652499    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.723554    5.499563   12.536982    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514552    5.133695   13.347226    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198871    4.783806   14.158712    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646622    6.563380   14.999230    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846360    4.410651   15.001630    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397313    6.215474   15.799441    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092873    5.839847   16.600023    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796036    5.469350   17.527292    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475261    5.145257   18.246700    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139377    4.774694   19.005447    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.914541    6.901840   19.064467    ( 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 06:20:00  -113.960462  -1.84
iter:   2 06:20:40  -115.797702  -1.93  -2.04
iter:   3 06:21:21  -114.248821  -2.27  -2.01
iter:   4 06:22:02  -112.057822  -2.97  -2.05
iter:   5 06:22:42  -111.932215  -3.68  -2.63
iter:   6 06:23:23  -111.916686c -3.95  -2.85
iter:   7 06:24:04  -111.908334c -4.06  -2.94
iter:   8 06:24:45  -111.904931c -4.45  -3.09
iter:   9 06:25:25  -111.902768c -4.85  -3.16
iter:  10 06:26:06  -111.908144c -4.90  -3.28
iter:  11 06:26:46  -111.902807c -4.93  -3.23
iter:  12 06:27:26  -111.901433c -5.31  -3.41
iter:  13 06:28:06  -111.901479c -5.56  -3.63
iter:  14 06:28:47  -111.901193c -5.95  -3.74
iter:  15 06:29:27  -111.901062c -5.65  -3.82
iter:  16 06:30:06  -111.900891c -6.08  -3.95
iter:  17 06:30:46  -111.900910c -6.41  -4.01c
iter:  18 06:31:26  -111.900776c -6.64  -4.04c
iter:  19 06:32:05  -111.900743c -6.54  -4.17c
iter:  20 06:32:43  -111.900754c -6.99  -4.34c
iter:  21 06:33:24  -111.900765c -7.09  -4.41c
iter:  22 06:34:06  -111.900811c -7.08  -4.50c
iter:  23 06:34:46  -111.900802c -7.58c -4.66c

Converged after 23 iterations.

Dipole moment: (-1.751189, 1.162687, -0.206832) |e|*Ang

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

Kinetic:       -196.546415
Potential:      +33.562440
External:        +0.000000
XC:             +54.691697
Entropy (-ST):   -2.058458
Local:           -2.579295
--------------------------
Free energy:   -112.930031
Extrapolated:  -111.900802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42646    1.42991
  0   288     -0.39516    1.29433
  0   289     -0.38239    1.23496
  0   290     -0.35763    1.11513

  1   287     -0.40276    1.32864
  1   288     -0.38345    1.23996
  1   289     -0.35313    1.09287
  1   290     -0.34417    1.04829


Fermi level: -0.33450

No gap

Forces in eV/Ang:
  0 Pd    0.00423    0.00205   -0.05371
  1 Pd   -0.01362   -0.03451   -0.00804
  2 Au   -0.04132   -0.01620   -0.03706
  3 Pd    0.04891    0.02131    0.02433
  4 Au    0.01128   -0.05657   -0.05910
  5 Pd    0.03732    0.03096   -0.01914
  6 Pd   -0.00147   -0.01455    0.05486
  7 Pd    0.02110   -0.00815    0.04570
  8 Au   -0.05522    0.01206   -0.01769
  9 Au    0.00218    0.01934    0.05897
 10 Au   -0.03832    0.03631   -0.01706
 11 Pd   -0.03215    0.06025   -0.01626
 12 Pd    0.01097   -0.02447    0.10594
 13 Pd   -0.00125   -0.00273    0.01175
 14 Au    0.04240   -0.03556   -0.00729
 15 Pd    0.02138   -0.03642   -0.03256
 16 Pd    0.01958    0.05376   -0.02285
 17 Pd   -0.00111    0.00256   -0.03562
 18 Au   -0.00054    0.01789    0.06240
 19 Pd    0.00869   -0.01187    0.02151
 20 Pd   -0.02295    0.02678   -0.02128
 21 Pd    0.01582   -0.01259    0.01840
 22 Pd    0.02479    0.00497    0.00259
 23 Au    0.00415   -0.03894    0.01371
 24 Pd    0.00775   -0.01512   -0.00537
 25 Pd    0.05196    0.01063    0.04852
 26 Pd   -0.03263   -0.01217   -0.03929
 27 Pd   -0.03154    0.02757    0.07453
 28 Pd    0.01338    0.01707    0.02004
 29 Pd   -0.03361    0.04146   -0.08825
 30 Pd   -0.03331    0.00267   -0.03237
 31 Pd    0.03788   -0.00485    0.01689
 32 Pd    0.05239   -0.02484    0.00219
 33 Pd    0.00884   -0.03689   -0.04971
 34 Pd   -0.00995   -0.02536   -0.06415
 35 Pd    0.00292    0.04522    0.00339
 36 Pd    0.01826   -0.03574   -0.00396
 37 Pd   -0.07785   -0.02698    0.02088
 38 Au   -0.04126    0.04533    0.03244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367901   -0.002819   10.194775    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.152831    2.162050   10.136919    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.590890    4.037506   10.712821    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792391    1.844171   10.857301    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264315    3.663282   11.509013    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458573    1.438477   11.594882    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927475    3.319468   12.542574    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138427    1.101346   12.543648    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692657    2.949388   13.316832    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.878039    0.708000   13.330050    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392307    2.564540   14.165765    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616414    0.339926   14.153913    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072243    2.208430   14.993223    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283288   -0.014080   14.990284    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781984    1.832425   15.851767    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581853    4.059486   15.831389    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505262    1.459373   16.644051    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296953    3.667186   16.623161    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.255593    1.136304   17.519587    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009701    3.337086   17.542144    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.938093    0.703362   18.310368    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682866    2.932700   18.295565    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551861    0.367291   19.060257    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.338661    2.620559   19.171400    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845783    4.391136   10.122988    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663563    6.584517   10.056736    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379941    6.267706   10.828950    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022852    5.853391   11.657167    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.723344    5.500273   12.539231    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513436    5.135429   13.333384    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194947    4.783268   14.151431    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649650    6.561824   15.002972    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852006    4.406456   15.004603    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399842    6.211032   15.792458    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095634    5.837930   16.590555    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797999    5.473773   17.536417    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476429    5.142226   18.246311    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125746    4.772519   19.001929    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.903204    6.902589   19.065125    ( 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 06:35:46  -112.051246  -2.73
iter:   2 06:36:27  -113.018913  -2.97  -2.65
iter:   3 06:37:07  -112.019732  -3.23  -2.21
iter:   4 06:37:47  -111.921218  -4.03  -2.72
iter:   5 06:38:28  -111.919545c -4.57  -3.21
iter:   6 06:39:09  -111.917368c -4.84  -3.30
iter:   7 06:39:48  -111.915881c -4.97  -3.39
iter:   8 06:40:29  -111.915599c -5.54  -3.59
iter:   9 06:41:10  -111.915395c -5.59  -3.68
iter:  10 06:41:47  -111.915314c -5.87  -3.89
iter:  11 06:42:25  -111.915259c -6.15  -4.03c
iter:  12 06:43:03  -111.915417c -6.43  -4.09c
iter:  13 06:43:44  -111.915168c -6.54  -4.02c
iter:  14 06:44:20  -111.915107c -6.78  -4.30c
iter:  15 06:44:59  -111.915107c -6.93  -4.41c
iter:  16 06:45:38  -111.915091c -7.22  -4.50c
iter:  17 06:46:15  -111.915104c -7.44c -4.60c

Converged after 17 iterations.

Dipole moment: (-1.954151, 1.143625, -0.203024) |e|*Ang

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

Kinetic:       -197.659205
Potential:      +34.456097
External:        +0.000000
XC:             +54.881038
Entropy (-ST):   -2.053755
Local:           -2.566157
--------------------------
Free energy:   -112.941981
Extrapolated:  -111.915104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42948    1.42750
  0   288     -0.39784    1.29006
  0   289     -0.38480    1.22928
  0   290     -0.36130    1.11543

  1   287     -0.40575    1.32587
  1   288     -0.38617    1.23580
  1   289     -0.35725    1.09540
  1   290     -0.34813    1.05004


Fermi level: -0.33811

No gap

Forces in eV/Ang:
  0 Pd   -0.01265   -0.00519   -0.02644
  1 Pd   -0.00826   -0.02279   -0.00327
  2 Au   -0.01219   -0.01650   -0.01060
  3 Pd    0.00925   -0.01024    0.02242
  4 Au    0.02649   -0.02125   -0.02569
  5 Pd    0.03568   -0.01023    0.00448
  6 Pd   -0.00861   -0.01160    0.00276
  7 Pd    0.02659   -0.02156    0.01122
  8 Au   -0.02360    0.02313   -0.01747
  9 Au   -0.01318    0.01373    0.00850
 10 Au    0.00313    0.01233   -0.01073
 11 Pd   -0.00641    0.03256   -0.01483
 12 Pd   -0.02409   -0.00231    0.06947
 13 Pd   -0.00792    0.01055    0.01013
 14 Au    0.04627   -0.00962    0.04372
 15 Pd    0.00784   -0.00882   -0.01551
 16 Pd   -0.00103    0.01723   -0.02413
 17 Pd    0.00692    0.00915   -0.01972
 18 Au   -0.01558   -0.00069    0.02919
 19 Pd    0.00957    0.00056   -0.00186
 20 Pd    0.00636    0.01766   -0.02499
 21 Pd   -0.00032    0.00107   -0.01342
 22 Pd   -0.00476   -0.01580   -0.02048
 23 Au    0.00670   -0.02495    0.00130
 24 Pd   -0.01688    0.00483    0.00598
 25 Pd    0.01955    0.03151    0.04992
 26 Pd    0.00011   -0.00778   -0.01669
 27 Pd    0.01149    0.02497    0.03228
 28 Pd   -0.00177    0.02031    0.00241
 29 Pd   -0.02562    0.02461   -0.06563
 30 Pd   -0.01655   -0.00069   -0.01260
 31 Pd    0.01589   -0.00940    0.02878
 32 Pd    0.01518   -0.00679    0.01152
 33 Pd    0.00439   -0.01191   -0.01632
 34 Pd   -0.01771   -0.02406    0.00072
 35 Pd   -0.00037    0.01669   -0.01782
 36 Pd   -0.00386   -0.01730   -0.02550
 37 Pd   -0.01816   -0.00883    0.01765
 38 Au   -0.02813    0.01104    0.02842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.370664   -0.003904   10.194352    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.155671    2.155461   10.138636    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588697    4.034736   10.703081    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795880    1.844218   10.860305    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.265085    3.658421   11.495339    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463074    1.439068   11.590357    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924069    3.317630   12.546630    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140534    1.099812   12.549060    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688854    2.952968   13.312287    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.876601    0.711684   13.333914    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.390986    2.568946   14.160353    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614544    0.347668   14.149878    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070246    2.207242   15.007071    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282820   -0.011893   14.993566    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788996    1.829859   15.857161    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583082    4.056926   15.828472    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508314    1.463431   16.642476    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298323    3.666916   16.619830    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.255132    1.138355   17.530362    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013443    3.338679   17.547771    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.940244    0.705126   18.308991    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683660    2.932527   18.296922    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551107    0.365911   19.056120    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.337498    2.616838   19.175602    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.842430    4.390881   10.126246    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668726    6.588366   10.064548    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378258    6.267600   10.822228    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020227    5.856896   11.662000    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.722480    5.502801   12.540168    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510408    5.137867   13.318267    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191072    4.782319   14.145900    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652450    6.559995   15.008789    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855843    4.403517   15.008014    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401567    6.208108   15.787849    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095282    5.834681   16.587921    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.798763    5.477359   17.539000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475840    5.139174   18.242405    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117952    4.770936   19.001725    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.893719    6.903096   19.068215    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:47:15  -111.957107  -2.99
iter:   2 06:47:57  -112.047348  -3.59  -2.95
iter:   3 06:48:38  -111.994101c -3.84  -2.66
iter:   4 06:49:16  -111.923668c -4.41  -2.77
iter:   5 06:49:58  -111.922452c -5.12  -3.41
iter:   6 06:50:39  -111.921998c -5.24  -3.55
iter:   7 06:51:18  -111.921697c -5.38  -3.69
iter:   8 06:51:57  -111.921710c -5.82  -3.84
iter:   9 06:52:39  -111.921600c -5.87  -3.97
iter:  10 06:53:20  -111.921836c -6.19  -4.05c
iter:  11 06:53:59  -111.921623c -6.54  -3.96
iter:  12 06:54:40  -111.921591c -6.72  -4.19c
iter:  13 06:55:22  -111.921548c -6.68  -4.28c
iter:  14 06:56:03  -111.921520c -6.94  -4.46c
iter:  15 06:56:43  -111.921513c -7.29  -4.56c
iter:  16 06:57:25  -111.921507c -7.34  -4.61c
iter:  17 06:58:06  -111.921520c -7.62c -4.53c

Converged after 17 iterations.

Dipole moment: (-2.094718, 1.095821, -0.196437) |e|*Ang

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

Kinetic:       -198.113214
Potential:      +34.835913
External:        +0.000000
XC:             +54.954299
Entropy (-ST):   -2.052001
Local:           -2.572518
--------------------------
Free energy:   -112.947521
Extrapolated:  -111.921520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43058    1.42644
  0   288     -0.39848    1.28679
  0   289     -0.38638    1.23036
  0   290     -0.36308    1.11751

  1   287     -0.40638    1.32261
  1   288     -0.38758    1.23599
  1   289     -0.35919    1.09830
  1   290     -0.34997    1.05247


Fermi level: -0.33947

No gap

Forces in eV/Ang:
  0 Pd   -0.00270   -0.01252   -0.00444
  1 Pd   -0.00089   -0.00682   -0.00692
  2 Au   -0.00045   -0.00660   -0.00175
  3 Pd   -0.00370   -0.00510    0.00478
  4 Au    0.02654    0.01087   -0.00432
  5 Pd    0.01716   -0.01277    0.01242
  6 Pd   -0.01238    0.00669   -0.00339
  7 Pd    0.00541   -0.00543   -0.00024
  8 Au    0.00045    0.02126   -0.00137
  9 Au   -0.00523    0.01509    0.02889
 10 Au    0.01503    0.00400   -0.01250
 11 Pd    0.00359   -0.00348   -0.00777
 12 Pd    0.00013    0.00105    0.01706
 13 Pd   -0.00859   -0.00396    0.01437
 14 Au    0.00595    0.00735    0.00398
 15 Pd    0.00853    0.01014   -0.02380
 16 Pd    0.00806   -0.00801   -0.01729
 17 Pd   -0.00199    0.00595    0.00278
 18 Au   -0.01013   -0.01017    0.01025
 19 Pd   -0.00390    0.00156   -0.00733
 20 Pd   -0.00098    0.00140   -0.00675
 21 Pd    0.00871    0.01352   -0.00536
 22 Pd   -0.01211   -0.01760   -0.02082
 23 Au   -0.00062   -0.00320   -0.00753
 24 Pd   -0.01316    0.00855    0.01235
 25 Pd   -0.01377   -0.00157    0.02347
 26 Pd    0.02207   -0.01044    0.00439
 27 Pd    0.01627    0.00333    0.01138
 28 Pd   -0.01190    0.00425    0.01184
 29 Pd   -0.00317    0.01287   -0.02340
 30 Pd    0.00270    0.01537   -0.00513
 31 Pd   -0.00426    0.00108    0.00366
 32 Pd   -0.01792    0.00601   -0.00127
 33 Pd    0.00475   -0.01041   -0.02489
 34 Pd   -0.00858   -0.00967    0.01094
 35 Pd   -0.00879    0.00472   -0.01822
 36 Pd   -0.00428   -0.00929   -0.02400
 37 Pd    0.00439   -0.00787    0.01092
 38 Au   -0.01012   -0.01326    0.02576

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.411    18.410   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     78.711    78.711   1.4% ||
Hamiltonian:                                12.738     0.072   0.0% |
 Atomic:                                     1.732     0.733   0.0% |
  XC Correction:                             1.000     1.000   0.0% |
 Calculate atomic Hamiltonians:              6.472     6.472   0.1% |
 Communicate:                                0.200     0.200   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 4.216     4.216   0.1% |
LCAO initialization:                        57.961     0.392   0.0% |
 LCAO eigensolver:                           4.613     0.002   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.377     0.377   0.0% |
  Orbital Layouts:                           0.269     0.269   0.0% |
  Potential matrix:                          3.891     3.891   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              51.802    51.802   0.9% |
 Set positions (LCAO WFS):                   1.154     0.271   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.601     0.601   0.0% |
  ST tci:                                    0.215     0.215   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.626     0.626   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                5498.974   285.056   5.0% |-|
 Davidson:                                4477.503   867.947  15.2% |-----|
  Apply H:                                 483.572   472.213   8.3% |--|
   HMM T:                                   11.359    11.359   0.2% |
  Subspace diag:                           809.125     0.042   0.0% |
   calc_h_matrix:                          610.279   118.781   2.1% ||
    Apply H:                               491.498   479.364   8.4% |--|
     HMM T:                                 12.133    12.133   0.2% |
   diagonalize:                             13.414    13.414   0.2% |
   rotate_psi:                             185.390   185.390   3.3% ||
  calc. matrices:                         1671.842   699.379  12.3% |----|
   Apply H:                                972.463   949.687  16.7% |------|
    HMM T:                                  22.776    22.776   0.4% |
  diagonalize:                             326.258   326.258   5.7% |-|
  rotate_psi:                              318.759   318.759   5.6% |-|
 Density:                                  445.186     0.008   0.0% |
  Atomic density matrices:                   1.368     1.368   0.0% |
  Mix:                                     178.394   178.394   3.1% ||
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          265.322   265.314   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              273.926     1.787   0.0% |
  Atomic:                                   41.364    21.876   0.4% |
   XC Correction:                           19.488    19.488   0.3% |
  Calculate atomic Hamiltonians:           138.666   138.666   2.4% ||
  Communicate:                               4.871     4.871   0.1% |
  Poisson:                                   0.901     0.901   0.0% |
  XC 3D grid:                               86.337    86.337   1.5% ||
 Orthonormalize:                            17.304     0.003   0.0% |
  calc_s_matrix:                             2.597     2.597   0.0% |
  inverse-cholesky:                          0.225     0.225   0.0% |
  projections:                              10.013    10.013   0.2% |
  rotate_psi_s:                              4.466     4.466   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      31.686    31.686   0.6% |
-------------------------------------------------------------------
Total:                                              5699.138 100.0%

Memory usage: 926.33 MiB
Date: Mon Mar 27 06:58:18 2023
