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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 01:54:23 2023
Arch:   x86_64
Pid:    82524
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: -7870601.771367

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: 172.03 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 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: 38
Number of atomic orbitals: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                APd             Au             
           Au             Pd                   
                   PPd    Pd                   
              Pd    Au       Pd    Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Au                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    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 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    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     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 01:56:30  -140.408289
iter:   2 01:56:59  -132.179004  -1.34  -1.21
iter:   3 01:57:31  -145.223990  -1.40  -1.26
iter:   4 01:58:05  -128.727725  -1.31  -1.22
iter:   5 01:58:39  -119.997867  -0.63  -1.33
iter:   6 01:59:10  -113.557719  -1.64  -1.71
iter:   7 01:59:44  -111.021604  -2.13  -1.81
iter:   8 02:00:17  -110.882588  -2.07  -1.84
iter:   9 02:00:50  -110.171716  -2.52  -1.89
iter:  10 02:01:22  -109.018920  -2.23  -1.94
iter:  11 02:01:55  -108.897337  -2.50  -2.09
iter:  12 02:02:29  -108.774101c -3.13  -2.25
iter:  13 02:03:01  -108.872756c -3.45  -2.31
iter:  14 02:03:34  -108.639113c -3.03  -2.31
iter:  15 02:04:06  -108.691602c -3.27  -2.49
iter:  16 02:04:39  -108.520154c -3.53  -2.48
iter:  17 02:05:12  -108.508331c -4.06  -2.86
iter:  18 02:05:46  -108.506142c -4.33  -3.00
iter:  19 02:06:20  -108.510763c -4.35  -3.09
iter:  20 02:06:54  -108.506931c -5.00  -3.09
iter:  21 02:07:26  -108.507706c -5.09  -3.10
iter:  22 02:08:00  -108.504587c -5.04  -3.29
iter:  23 02:08:34  -108.504663c -5.61  -3.56
iter:  24 02:09:06  -108.504553c -5.97  -3.70
iter:  25 02:09:38  -108.504929c -6.01  -3.76
iter:  26 02:10:12  -108.505557c -6.19  -3.89
iter:  27 02:10:46  -108.505055c -6.79  -3.97
iter:  28 02:11:19  -108.505447c -6.84  -3.96
iter:  29 02:11:52  -108.505233c -7.16  -4.06c
iter:  30 02:12:27  -108.505044c -6.73  -4.08c
iter:  31 02:12:59  -108.505085c -7.13  -4.14c
iter:  32 02:13:31  -108.504947c -7.13  -4.22c
iter:  33 02:14:04  -108.505064c -7.11  -4.29c
iter:  34 02:14:36  -108.504984c -7.65c -4.42c

Converged after 34 iterations.

Dipole moment: (0.273306, 0.152788, -0.014474) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -171.758283
Potential:      +10.267193
External:        +0.000000
XC:             +57.023842
Entropy (-ST):   -2.170857
Local:           -2.952307
--------------------------
Free energy:   -109.590412
Extrapolated:  -108.504984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.51031    1.50213
  0   285     -0.47854    1.37423
  0   286     -0.43877    1.19203
  0   287     -0.42614    1.13054

  1   284     -0.48441    1.39915
  1   285     -0.44897    1.24064
  1   286     -0.43436    1.17073
  1   287     -0.41681    1.08447


Fermi level: -0.39988

No gap

Forces in eV/Ang:
  0 Pd    0.26517    0.05238    0.61442
  1 Pd    0.01885   -0.16103    0.18779
  2 Pd   -0.02051    0.17431    0.03840
  3 Au    0.25409   -0.17233   -0.50709
  4 Au   -0.28992    0.03955   -0.66836
  5 Pd   -0.01835   -0.15170   -0.19787
  6 Au   -0.11791    0.02778   -0.11221
  7 Pd   -0.11838   -0.21862   -0.16988
  8 Pd    0.35706   -0.07144   -0.18496
  9 Pd    0.00089   -0.35952    0.10926
 10 Pd    0.00676   -0.00262    0.10384
 11 Pd   -0.02844   -0.10084   -0.08399
 12 Pd   -0.23171   -0.06148    0.05285
 13 Au   -0.08955    0.24270   -0.03688
 14 Au   -0.09842   -0.40700    0.08928
 15 Au    0.36613    0.17146    0.05600
 16 Pd    0.20037   -0.10813    0.25870
 17 Pd    0.22937   -0.02836    0.14639
 18 Pd    0.08683    0.09843    0.38227
 19 Pd   -0.15879    0.02193    0.47793
 20 Pd   -0.07104   -0.10335    0.04588
 21 Pd    0.02325   -0.09415    0.19011
 22 Pd    0.03310   -0.00345   -0.27148
 23 Pd   -0.09180   -0.00415   -0.44477
 24 Pd    0.02313    0.21779    0.07645
 25 Pd   -0.14896   -0.12494    0.09518
 26 Pd   -0.04600    0.07435    0.03563
 27 Pd   -0.13449    0.18365   -0.46084
 28 Pd    0.25490    0.13516   -0.26755
 29 Pd   -0.00793    0.13604   -0.05127
 30 Pd   -0.32490    0.07513    0.20396
 31 Pd    0.09009    0.16099   -0.00308
 32 Au   -0.17417    0.14667    0.12752
 33 Pd    0.15622   -0.02232    0.03140
 34 Pd   -0.04171    0.10186    0.52538
 35 Pd    0.01647    0.14618    0.21969
 36 Pd    0.10185    0.07491   -0.00305
 37 Pd   -0.27182   -0.09003   -0.63449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306165    0.005238   10.130456    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076366    2.182108   10.087793    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585348    4.047486   10.892079    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.817976    1.814610   10.837530    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250656    3.667641   11.640629    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482981    1.450304   11.687678    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.960105    3.300095   12.515468    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165226    1.077244   12.509701    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.725690    2.923805   13.327418    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895240    0.696785   13.356841    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382907    2.564318   14.175523    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584555    0.356285   14.156741    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051310    2.192064   14.989650    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.270693    0.024270   14.980677    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.782725    1.791143   15.812518    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.624013    4.047201   15.809190    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504853    1.454662   16.648685    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302585    3.660850   16.637454    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185747    1.108948   17.480267    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.956017    3.299510   17.489833    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888047    0.722402   18.265853    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692308    2.921534   18.280276    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590710    0.366024   19.053342    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373052    2.564165   19.036013    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871625    4.418203   10.076659    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.649249    6.582141   10.078532    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377632    6.235701   10.891802    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.061031    5.880263   11.661381    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.792219    5.509045   12.499934    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484023    5.142765   13.340787    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.144574    4.770305   14.185536    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673155    6.610735   14.984057    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.851896    4.411090   14.997117    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397854    6.226035   15.806730    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.070310    5.872084   16.675353    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768376    5.510147   17.464009    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.495000    5.136652   18.260960    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149883    4.753789   19.017041    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 02:15:37  -116.902938  -1.32
iter:   2 02:16:21  -146.419422  -1.15  -1.77
iter:   3 02:17:03  -113.182929  -1.59  -1.44
iter:   4 02:17:46  -110.090193  -2.25  -1.96
iter:   5 02:18:30  -109.393233  -2.66  -2.20
iter:   6 02:19:16  -109.054719  -3.52  -2.29
iter:   7 02:20:00  -108.904713  -2.84  -2.48
iter:   8 02:20:46  -108.846430c -3.89  -2.62
iter:   9 02:21:29  -108.819499c -3.54  -2.74
iter:  10 02:22:14  -108.816116c -4.02  -2.89
iter:  11 02:23:01  -108.820058c -4.65  -3.00
iter:  12 02:23:45  -108.811834c -4.76  -2.92
iter:  13 02:24:30  -108.811093c -4.61  -3.13
iter:  14 02:25:16  -108.810843c -4.61  -3.16
iter:  15 02:25:59  -108.809637c -5.34  -3.42
iter:  16 02:26:43  -108.808741c -5.23  -3.50
iter:  17 02:27:28  -108.809480c -5.22  -3.66
iter:  18 02:28:13  -108.808127c -5.67  -3.71
iter:  19 02:28:58  -108.808851c -6.06  -3.75
iter:  20 02:29:44  -108.808364c -6.17  -3.90
iter:  21 02:30:28  -108.808531c -6.61  -4.04c
iter:  22 02:31:13  -108.808351c -6.35  -4.12c
iter:  23 02:31:57  -108.808348c -6.65  -4.21c
iter:  24 02:32:42  -108.808647c -6.89  -4.33c
iter:  25 02:33:27  -108.808391c -7.16  -4.35c
iter:  26 02:34:11  -108.808556c -7.02  -4.50c
iter:  27 02:34:55  -108.808474c -7.54c -4.69c

Converged after 27 iterations.

Dipole moment: (-0.293743, -1.512871, 0.183654) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -179.613461
Potential:      +17.213225
External:        +0.000000
XC:             +57.620498
Entropy (-ST):   -2.160800
Local:           -2.948335
--------------------------
Free energy:   -109.888874
Extrapolated:  -108.808474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.51780    1.49473
  0   285     -0.48656    1.36798
  0   286     -0.44843    1.19297
  0   287     -0.43726    1.13870

  1   284     -0.49384    1.39905
  1   285     -0.46015    1.24873
  1   286     -0.44540    1.17834
  1   287     -0.42181    1.06228


Fermi level: -0.40934

No gap

Forces in eV/Ang:
  0 Pd    0.14437    0.04602    0.18478
  1 Pd    0.09922   -0.08545    0.08877
  2 Pd   -0.04976    0.03518   -0.07048
  3 Au    0.05746   -0.04349   -0.24801
  4 Au   -0.07584   -0.02063   -0.31139
  5 Pd   -0.03288    0.00208   -0.14976
  6 Au   -0.01659    0.00742    0.05866
  7 Pd   -0.03567    0.10050    0.08074
  8 Pd   -0.00751   -0.04319   -0.00493
  9 Pd    0.01265    0.10261   -0.08222
 10 Pd    0.01886    0.05103   -0.07486
 11 Pd    0.04472    0.00354   -0.02048
 12 Pd    0.00167    0.05085   -0.00923
 13 Au   -0.04245   -0.10364    0.03314
 14 Au    0.06813    0.20997    0.01308
 15 Au   -0.08898   -0.06751    0.04683
 16 Pd    0.02667    0.00192   -0.01842
 17 Pd    0.11101   -0.06398   -0.07531
 18 Pd    0.10001   -0.02554    0.24527
 19 Pd    0.10561   -0.04104    0.23354
 20 Pd   -0.03402   -0.05180    0.11046
 21 Pd   -0.05582   -0.01200    0.00114
 22 Pd   -0.04412    0.05015   -0.05950
 23 Pd   -0.06984    0.00982   -0.16578
 24 Pd    0.00487   -0.02252    0.03518
 25 Pd    0.08423   -0.00107   -0.04249
 26 Pd   -0.06529    0.06579   -0.07235
 27 Pd   -0.16081   -0.09908   -0.05980
 28 Pd   -0.06614   -0.05453    0.09683
 29 Pd    0.05230   -0.02709    0.00050
 30 Pd   -0.06654    0.01456   -0.05214
 31 Pd   -0.14012   -0.07998    0.06629
 32 Au    0.01885   -0.03346    0.07123
 33 Pd    0.11839   -0.00625    0.02034
 34 Pd    0.17962    0.11220    0.18260
 35 Pd    0.03190    0.00278    0.10904
 36 Pd   -0.03408    0.06342    0.03520
 37 Pd   -0.19200   -0.04846   -0.20069

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330098    0.012119   10.167488    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089010    2.167848   10.103085    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578750    4.055870   10.884301    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.830958    1.805249   10.795216    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.234578    3.666023   11.586764    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478509    1.447030   11.664647    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.955320    3.301655   12.520074    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158083    1.084520   12.515680    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.733076    2.916828   13.322506    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896816    0.701041   13.349269    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385386    2.570536   14.168730    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589395    0.354374   14.152267    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046122    2.196889   14.989745    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263386    0.017169   14.983896    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788816    1.807502   15.816205    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.621587    4.042886   15.816254    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512797    1.452381   16.652440    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321581    3.652319   16.631596    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200072    1.108097   17.519339    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965315    3.294971   17.529688    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882208    0.713624   18.280510    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685982    2.917867   18.284841    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586052    0.372113   19.039704    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362323    2.565276   19.005266    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872763    4.420501   10.082767    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656144    6.579102   10.075519    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368529    6.245526   10.883730    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.038117    5.872349   11.643298    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.790014    5.505483   12.505620    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490272    5.142598   13.339656    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.128826    4.773845   14.183868    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658013    6.604642   14.992141    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.850161    4.410387   15.008847    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.416054    6.224747   15.809963    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091437    5.888259   16.710045    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772683    5.513892   17.482537    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493178    5.146197   18.265219    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.119935    4.745732   18.977584    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 02:36:01  -111.545534  -1.82
iter:   2 02:36:47  -125.220104  -1.62  -2.00
iter:   3 02:37:33  -110.289772  -2.06  -1.66
iter:   4 02:38:17  -109.106682  -2.73  -2.21
iter:   5 02:39:03  -108.964724  -3.34  -2.56
iter:   6 02:39:48  -108.946309c -3.95  -2.75
iter:   7 02:40:33  -108.920580c -4.17  -2.83
iter:   8 02:41:19  -108.917710c -4.40  -3.02
iter:   9 02:42:05  -108.912693c -4.37  -3.11
iter:  10 02:42:49  -108.913698c -4.90  -3.29
iter:  11 02:43:35  -108.911908c -5.38  -3.32
iter:  12 02:44:21  -108.910921c -4.84  -3.41
iter:  13 02:45:06  -108.911486c -5.28  -3.42
iter:  14 02:45:51  -108.910652c -5.83  -3.73
iter:  15 02:46:36  -108.910404c -5.75  -3.69
iter:  16 02:47:22  -108.910664c -5.87  -3.90
iter:  17 02:48:07  -108.910480c -6.32  -4.13c
iter:  18 02:48:53  -108.910565c -6.66  -4.15c
iter:  19 02:49:39  -108.910778c -6.74  -4.28c
iter:  20 02:50:25  -108.910466c -6.83  -4.30c
iter:  21 02:51:11  -108.910614c -7.20  -4.39c
iter:  22 02:51:57  -108.910614c -7.42c -4.57c

Converged after 22 iterations.

Dipole moment: (0.112884, -1.338793, 0.164967) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -181.779633
Potential:      +18.896227
External:        +0.000000
XC:             +57.982171
Entropy (-ST):   -2.143568
Local:           -2.937594
--------------------------
Free energy:   -109.982398
Extrapolated:  -108.910614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.52332    1.47416
  0   285     -0.49525    1.35841
  0   286     -0.46091    1.20061
  0   287     -0.44947    1.14515

  1   284     -0.50560    1.40264
  1   285     -0.47171    1.25183
  1   286     -0.45557    1.17486
  1   287     -0.42888    1.04317


Fermi level: -0.42024

No gap

Forces in eV/Ang:
  0 Pd    0.07702    0.01401    0.00313
  1 Pd    0.10861   -0.02851    0.03416
  2 Pd   -0.07148   -0.00094   -0.05015
  3 Au    0.00958    0.04631   -0.11169
  4 Au   -0.00013   -0.03314   -0.15675
  5 Pd   -0.03055    0.03834   -0.07469
  6 Au    0.00218    0.01275    0.03136
  7 Pd   -0.01259    0.07067    0.16803
  8 Pd   -0.06026   -0.01909   -0.05453
  9 Pd    0.00090    0.10187   -0.01913
 10 Pd    0.00268    0.00945   -0.08887
 11 Pd    0.00428    0.05586   -0.01379
 12 Pd    0.05549   -0.03051    0.05106
 13 Au   -0.00757   -0.05924    0.04674
 14 Au   -0.03516   -0.01441    0.01624
 15 Au    0.00978    0.00399    0.03105
 16 Pd    0.02288    0.00895   -0.13704
 17 Pd    0.01996   -0.03557   -0.17108
 18 Pd    0.06444   -0.01462    0.09075
 19 Pd    0.10034   -0.02964    0.09756
 20 Pd    0.03242   -0.01620    0.02504
 21 Pd   -0.04641    0.01645    0.00667
 22 Pd   -0.05805    0.05246    0.02280
 23 Pd   -0.06074    0.02556   -0.02787
 24 Pd   -0.00094   -0.06391    0.04126
 25 Pd    0.09060    0.00732    0.00964
 26 Pd   -0.05805    0.02809   -0.06030
 27 Pd   -0.08697   -0.10415    0.06002
 28 Pd   -0.07823   -0.01467    0.08167
 29 Pd   -0.00977   -0.00892   -0.00649
 30 Pd    0.06602   -0.01892   -0.08026
 31 Pd    0.01856    0.02801    0.04812
 32 Au   -0.05991   -0.03902    0.07781
 33 Pd   -0.02191    0.01181   -0.00873
 34 Pd    0.17924    0.05320    0.01290
 35 Pd    0.03103   -0.05133    0.09172
 36 Pd   -0.08001    0.01543   -0.02423
 37 Pd   -0.11438   -0.01747    0.02993

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.355585    0.017839   10.192048    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111157    2.155297   10.117320    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564751    4.061698   10.873989    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.841449    1.806055   10.753365    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.223762    3.660842   11.530901    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471717    1.449373   11.640882    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951975    3.304664   12.525113    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151499    1.095127   12.541502    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732056    2.910004   13.309369    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897606    0.713152   13.344872    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386902    2.574470   14.153812    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591591    0.360724   14.147087    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049152    2.193226   14.998440    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.257937    0.008752   14.991861    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.784401    1.805871   15.821523    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.627534    4.044295   15.824730    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522507    1.451238   16.636651    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.335740    3.642962   16.605004    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217091    1.106955   17.554801    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982201    3.288888   17.567934    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883794    0.706044   18.290980    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676608    2.917527   18.290531    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575704    0.382617   19.033685    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347256    2.569607   18.981944    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873420    4.414797   10.092733    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670702    6.577151   10.077196    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.355211    6.254933   10.871691    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013442    5.855801   11.638419    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.780829    5.503780   12.516555    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491175    5.143167   13.337438    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.127829    4.773470   14.173833    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656084    6.608881   15.002788    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.837640    4.406255   15.027483    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.422349    6.225717   15.810389    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.127013    5.904515   16.733848    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779455    5.509653   17.507431    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481609    5.153547   18.263160    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.086154    4.738445   18.956845    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 02:53:04  -109.998371  -1.89
iter:   2 02:53:50  -111.643920  -2.19  -2.19
iter:   3 02:54:36  -110.907358  -2.42  -2.04
iter:   4 02:55:21  -109.007949  -3.15  -2.08
iter:   5 02:56:07  -108.991217  -3.71  -2.84
iter:   6 02:56:51  -108.984730c -4.20  -2.90
iter:   7 02:57:37  -108.976114c -4.25  -2.98
iter:   8 02:58:23  -108.974721c -4.34  -3.11
iter:   9 02:59:02  -108.972079c -4.84  -3.25
iter:  10 02:59:35  -108.971039c -4.94  -3.37
iter:  11 03:00:08  -108.971218c -4.97  -3.49
iter:  12 03:00:38  -108.970324c -5.57  -3.68
iter:  13 03:01:10  -108.971380c -5.72  -3.62
iter:  14 03:01:45  -108.970653c -5.80  -3.78
iter:  15 03:02:23  -108.971000c -5.94  -3.88
iter:  16 03:03:00  -108.970789c -6.18  -3.92
iter:  17 03:03:38  -108.970586c -6.30  -3.99
iter:  18 03:04:15  -108.970712c -6.84  -4.08c
iter:  19 03:04:53  -108.970254c -6.56  -4.10c
iter:  20 03:05:31  -108.970502c -6.77  -4.14c
iter:  21 03:06:08  -108.970361c -6.91  -4.32c
iter:  22 03:06:46  -108.970458c -7.23  -4.35c
iter:  23 03:07:23  -108.970531c -7.01  -4.58c
iter:  24 03:08:00  -108.970484c -7.73c -4.90c

Converged after 24 iterations.

Dipole moment: (-0.169162, -1.032839, 0.130708) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -184.551173
Potential:      +21.155169
External:        +0.000000
XC:             +58.413742
Entropy (-ST):   -2.122855
Local:           -2.926795
--------------------------
Free energy:   -110.031911
Extrapolated:  -108.970484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53296    1.45598
  0   285     -0.50738    1.34900
  0   286     -0.48001    1.22361
  0   287     -0.46321    1.14248

  1   284     -0.52124    1.40833
  1   285     -0.48410    1.24296
  1   286     -0.46816    1.16666
  1   287     -0.43998    1.02729


Fermi level: -0.43452

No gap

Forces in eV/Ang:
  0 Pd    0.02440   -0.01323   -0.02611
  1 Pd    0.05804   -0.00704   -0.00708
  2 Pd   -0.02215   -0.01182   -0.02074
  3 Au    0.00375    0.03757   -0.01709
  4 Au    0.00660   -0.03079   -0.03537
  5 Pd    0.00929    0.00511   -0.01785
  6 Au    0.00395   -0.01318    0.03105
  7 Pd   -0.00967    0.00066    0.06837
  8 Pd   -0.07283    0.03831    0.00364
  9 Pd   -0.00618    0.03885   -0.00856
 10 Pd   -0.01431    0.01060   -0.09263
 11 Pd   -0.02583    0.03191   -0.02981
 12 Pd    0.03866   -0.05798    0.05057
 13 Au    0.04332   -0.01557    0.03022
 14 Au    0.03030    0.00309   -0.00887
 15 Au   -0.05333   -0.02122   -0.06807
 16 Pd   -0.02756    0.00969   -0.09166
 17 Pd    0.02021    0.03127   -0.07274
 18 Pd    0.01238    0.02810   -0.00437
 19 Pd   -0.01226    0.01525    0.02139
 20 Pd    0.04209    0.01841    0.03406
 21 Pd    0.00152    0.01024   -0.00496
 22 Pd   -0.00540    0.00850    0.02134
 23 Pd   -0.04063    0.02684    0.01749
 24 Pd   -0.01745   -0.01678    0.00232
 25 Pd    0.02388    0.02093    0.05141
 26 Pd   -0.00970   -0.00268   -0.02150
 27 Pd   -0.00404    0.00188    0.05791
 28 Pd   -0.03838    0.02776    0.06759
 29 Pd   -0.02037    0.00069   -0.03777
 30 Pd    0.04226   -0.01517   -0.07509
 31 Pd    0.00793   -0.04755    0.02196
 32 Au    0.04694   -0.04415    0.06046
 33 Pd    0.02072   -0.00926   -0.02463
 34 Pd   -0.00013    0.00269    0.00072
 35 Pd    0.02276   -0.05206    0.05038
 36 Pd   -0.04331   -0.01934   -0.01221
 37 Pd   -0.03196    0.00808    0.06557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366468    0.017981   10.198579    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123918    2.150277   10.121048    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558608    4.062608   10.868886    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.845899    1.809670   10.737934    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.220205    3.655927   11.508928    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471166    1.449676   11.631493    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951027    3.303795   12.529982    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148001    1.097016   12.555107    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724452    2.912763   13.306191    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897093    0.719456   13.342769    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385584    2.577042   14.138956    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588981    0.365525   14.141623    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053428    2.185237   15.006805    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.261514    0.005498   14.997380    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.787471    1.805618   15.822046    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.623103    4.042194   15.818452    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522241    1.451675   16.623102    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.343360    3.644371   16.590612    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223400    1.110619   17.565531    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984053    3.289383   17.582912    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888777    0.705866   18.298632    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674578    2.918143   18.292067    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572759    0.386204   19.033201    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337976    2.573946   18.975655    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871496    4.412519   10.095727    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676562    6.578743   10.084215    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350510    6.257445   10.866119    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005880    5.852887   11.641785    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774920    5.507228   12.526740    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489186    5.143866   13.331911    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.130646    4.772005   14.162926    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655941    6.603811   15.008267    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.840376    4.400311   15.040200    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.428152    6.224550   15.807689    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.135401    5.909629   16.743144    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784068    5.503005   17.520942    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474056    5.153512   18.261498    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.072208    4.737110   18.955843    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 03:08:58  -109.099793  -2.58
iter:   2 03:09:35  -109.648779  -3.05  -2.67
iter:   3 03:10:13  -109.137329  -3.30  -2.31
iter:   4 03:10:52  -108.992050  -4.03  -2.56
iter:   5 03:11:32  -108.989771c -4.65  -3.24
iter:   6 03:12:16  -108.988421c -4.83  -3.31
iter:   7 03:13:01  -108.987520c -4.86  -3.44
iter:   8 03:13:39  -108.987201c -5.34  -3.63
iter:   9 03:14:15  -108.989030c -5.49  -3.68
iter:  10 03:14:51  -108.986440c -5.81  -3.61
iter:  11 03:15:30  -108.987032c -5.75  -3.79
iter:  12 03:16:05  -108.986872c -6.16  -4.02c
iter:  13 03:16:41  -108.986776c -6.32  -4.12c
iter:  14 03:17:18  -108.986724c -6.44  -4.29c
iter:  15 03:17:56  -108.986644c -6.78  -4.41c
iter:  16 03:18:32  -108.987030c -7.02  -4.45c
iter:  17 03:19:07  -108.986665c -7.29  -4.28c
iter:  18 03:19:44  -108.986689c -7.61c -4.68c

Converged after 18 iterations.

Dipole moment: (-0.162269, -0.757513, 0.097979) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -185.517720
Potential:      +21.923993
External:        +0.000000
XC:             +58.585711
Entropy (-ST):   -2.114815
Local:           -2.921266
--------------------------
Free energy:   -110.044096
Extrapolated:  -108.986689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53731    1.45269
  0   285     -0.51253    1.34892
  0   286     -0.48671    1.23086
  0   287     -0.46851    1.14308

  1   284     -0.52719    1.41158
  1   285     -0.48791    1.23654
  1   286     -0.47208    1.16052
  1   287     -0.44438    1.02342


Fermi level: -0.43969

No gap

Forces in eV/Ang:
  0 Pd    0.00692   -0.01314   -0.00912
  1 Pd    0.00783   -0.00163   -0.00254
  2 Pd   -0.00391    0.00168    0.00392
  3 Au    0.01695    0.01399    0.02700
  4 Au    0.02276   -0.01322   -0.00790
  5 Pd    0.00721   -0.00688   -0.00171
  6 Au   -0.00961   -0.00742    0.01457
  7 Pd    0.00127   -0.00761   -0.01257
  8 Pd   -0.03885    0.03008   -0.01958
  9 Pd   -0.00338    0.00312    0.00519
 10 Pd   -0.00798    0.00578   -0.04777
 11 Pd   -0.00171    0.00860   -0.03079
 12 Pd    0.02471   -0.02215    0.03323
 13 Au   -0.00216   -0.00967    0.04255
 14 Au   -0.00190   -0.03900    0.01921
 15 Au    0.02106   -0.00862   -0.03496
 16 Pd    0.00206    0.02248   -0.02854
 17 Pd   -0.02248    0.02904   -0.01288
 18 Pd   -0.01604    0.01612   -0.01797
 19 Pd   -0.02972    0.01740    0.00142
 20 Pd    0.02188    0.01482   -0.00091
 21 Pd    0.00908   -0.00005   -0.01573
 22 Pd    0.01354   -0.00531    0.00097
 23 Pd   -0.01829    0.01211   -0.01033
 24 Pd   -0.02015    0.02025    0.01408
 25 Pd   -0.01367    0.01052    0.05614
 26 Pd    0.01603   -0.01342   -0.00395
 27 Pd    0.02296    0.01986    0.02834
 28 Pd   -0.01578    0.00683    0.01890
 29 Pd   -0.00309    0.00709   -0.04457
 30 Pd    0.03312   -0.00684   -0.04478
 31 Pd    0.03727   -0.01871    0.04106
 32 Au   -0.01626   -0.01326    0.03845
 33 Pd    0.00141   -0.02289   -0.01911
 34 Pd   -0.02543   -0.00342   -0.00713
 35 Pd   -0.00043   -0.00864    0.01991
 36 Pd   -0.00757   -0.02514   -0.03805
 37 Pd   -0.00967    0.00953    0.04493

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371691    0.016540   10.200488    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129561    2.147976   10.122438    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.555816    4.063352   10.867407    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.849944    1.812449   10.735278    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.221765    3.652490   11.499063    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471725    1.448886   11.627408    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.949311    3.302603   12.533797    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146885    1.097233   12.558182    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716806    2.917375   13.302387    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896557    0.722485   13.342355    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384225    2.578912   14.127444    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588252    0.368230   14.135635    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058146    2.180087   15.013876    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.261974    0.002525   15.005117    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788417    1.801332   15.824965    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.624264    4.040043   15.812185    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522699    1.454890   16.614872    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.343267    3.648295   16.583840    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223807    1.113736   17.567958    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981340    3.291605   17.589205    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893085    0.707475   18.301472    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674797    2.918260   18.290425    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573369    0.386940   19.032827    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.332184    2.576990   18.971249    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868205    4.414400   10.098849    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677073    6.580633   10.093749    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350802    6.256812   10.863390    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005630    5.853976   11.646326    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770519    5.508846   12.533008    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488469    5.144890   13.324165    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.135684    4.770701   14.153158    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660230    6.599384   15.015997    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.838891    4.396502   15.049813    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.430736    6.221056   15.804389    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.135830    5.911467   16.746122    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785622    5.499811   17.528525    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470452    5.150487   18.255955    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.065343    4.737678   18.960432    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 03:20:41  -109.048750  -2.98
iter:   2 03:21:16  -110.635004  -3.01  -2.77
iter:   3 03:21:52  -109.005123  -3.37  -2.11
iter:   4 03:22:30  -108.994204  -4.27  -3.18
iter:   5 03:23:07  -108.993554c -5.00  -3.47
iter:   6 03:23:42  -108.993468c -5.30  -3.51
iter:   7 03:24:19  -108.993088c -5.29  -3.66
iter:   8 03:24:59  -108.993638c -5.71  -3.83
iter:   9 03:25:39  -108.992763c -5.96  -3.93
iter:  10 03:26:18  -108.993243c -6.16  -4.05c
iter:  11 03:26:57  -108.993091c -6.28  -4.16c
iter:  12 03:27:37  -108.992957c -6.64  -4.24c
iter:  13 03:28:18  -108.992968c -6.99  -4.41c
iter:  14 03:28:56  -108.992846c -6.94  -4.47c
iter:  15 03:29:36  -108.992967c -7.33  -4.55c
iter:  16 03:30:16  -108.992865c -7.61c -4.62c

Converged after 16 iterations.

Dipole moment: (-0.298324, -0.529483, 0.070876) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -185.620429
Potential:      +22.002539
External:        +0.000000
XC:             +58.599556
Entropy (-ST):   -2.112756
Local:           -2.918153
--------------------------
Free energy:   -110.049243
Extrapolated:  -108.992865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53903    1.45381
  0   285     -0.51454    1.35140
  0   286     -0.48822    1.23120
  0   287     -0.47023    1.14447

  1   284     -0.52919    1.41389
  1   285     -0.48853    1.23264
  1   286     -0.47217    1.15396
  1   287     -0.44537    1.02119


Fermi level: -0.44113

No gap

Forces in eV/Ang:
  0 Pd   -0.01175   -0.00693   -0.01014
  1 Pd    0.00026   -0.00044   -0.00552
  2 Pd    0.01235    0.00335    0.00492
  3 Au    0.00300   -0.00343    0.02911
  4 Au    0.01249    0.00594   -0.00483
  5 Pd    0.00169   -0.00257    0.00037
  6 Au   -0.00629   -0.00797   -0.00445
  7 Pd    0.00108   -0.01147   -0.00687
  8 Pd    0.00024    0.00496    0.00023
  9 Pd    0.00175   -0.01870    0.02361
 10 Pd    0.01218   -0.00488   -0.00416
 11 Pd    0.00389    0.00487   -0.00779
 12 Pd   -0.02253   -0.00795    0.00183
 13 Au    0.00382    0.01997    0.01067
 14 Au    0.00370   -0.02575    0.00293
 15 Au    0.01179   -0.00987   -0.03201
 16 Pd    0.00207    0.00365    0.00836
 17 Pd   -0.00262    0.01010    0.00931
 18 Pd   -0.01345    0.00058   -0.01095
 19 Pd   -0.02444    0.00795   -0.00013
 20 Pd   -0.00702    0.00390   -0.00040
 21 Pd   -0.00249   -0.00261   -0.01547
 22 Pd    0.01222   -0.00855   -0.01562
 23 Pd    0.00517   -0.00217   -0.01228
 24 Pd   -0.01009    0.00988    0.01779
 25 Pd   -0.00919    0.00516    0.02963
 26 Pd    0.02131   -0.00801   -0.00726
 27 Pd    0.02611    0.02307    0.00101
 28 Pd   -0.00108    0.00245    0.01229
 29 Pd    0.01164    0.00745   -0.01768
 30 Pd   -0.01469   -0.00387    0.00151
 31 Pd    0.00857   -0.01019    0.01146
 32 Au   -0.01201   -0.00045    0.01828
 33 Pd    0.01374   -0.00373   -0.02363
 34 Pd   -0.03272   -0.00711    0.00207
 35 Pd   -0.01317    0.01926   -0.00475
 36 Pd    0.01311   -0.00277   -0.02855
 37 Pd    0.00095    0.00696    0.01176

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.416    21.416   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     78.797    78.797   1.4% ||
Hamiltonian:                                14.443     0.056   0.0% |
 Atomic:                                     4.569     3.924   0.1% |
  XC Correction:                             0.645     0.645   0.0% |
 Calculate atomic Hamiltonians:              5.397     5.397   0.1% |
 Communicate:                                0.426     0.426   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 3.957     3.957   0.1% |
LCAO initialization:                        73.246     0.302   0.0% |
 LCAO eigensolver:                           5.463     0.002   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 1.842     1.842   0.0% |
  Orbital Layouts:                           0.281     0.281   0.0% |
  Potential matrix:                          3.259     3.259   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              66.131    66.131   1.1% |
 Set positions (LCAO WFS):                   1.349     0.658   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.453     0.453   0.0% |
  ST tci:                                    0.184     0.184   0.0% |
  mktci:                                     0.053     0.053   0.0% |
PWDescriptor:                                0.675     0.675   0.0% |
Redistribute:                                0.090     0.090   0.0% |
SCF-cycle:                                5548.717   928.489  16.1% |-----|
 Davidson:                                3863.514   735.662  12.8% |----|
  Apply H:                                 419.107   410.625   7.1% |--|
   HMM T:                                    8.483     8.483   0.1% |
  Subspace diag:                           690.206     0.034   0.0% |
   calc_h_matrix:                          519.120   108.571   1.9% ||
    Apply H:                               410.549   402.238   7.0% |--|
     HMM T:                                  8.311     8.311   0.1% |
   diagonalize:                             18.316    18.316   0.3% |
   rotate_psi:                             152.735   152.735   2.6% ||
  calc. matrices:                         1483.507   665.448  11.5% |----|
   Apply H:                                818.059   801.334  13.9% |-----|
    HMM T:                                  16.725    16.725   0.3% |
  diagonalize:                             259.487   259.487   4.5% |-|
  rotate_psi:                              275.545   275.545   4.8% |-|
 Density:                                  437.951     0.007   0.0% |
  Atomic density matrices:                   2.637     2.637   0.0% |
  Mix:                                     165.189   165.189   2.9% ||
  Multipole moments:                         0.085     0.085   0.0% |
  Pseudo density:                          270.034   270.028   4.7% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              304.782     1.435   0.0% |
  Atomic:                                   90.807    76.184   1.3% ||
   XC Correction:                           14.622    14.622   0.3% |
  Calculate atomic Hamiltonians:           121.585   121.585   2.1% ||
  Communicate:                               6.390     6.390   0.1% |
  Poisson:                                   0.846     0.846   0.0% |
  XC 3D grid:                               83.719    83.719   1.5% ||
 Orthonormalize:                            13.980     0.002   0.0% |
  calc_s_matrix:                             2.222     2.222   0.0% |
  inverse-cholesky:                          0.651     0.651   0.0% |
  projections:                               7.887     7.887   0.1% |
  rotate_psi_s:                              3.218     3.218   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.164    29.164   0.5% |
-------------------------------------------------------------------
Total:                                              5766.550 100.0%

Memory usage: 932.83 MiB
Date: Mon Mar 27 03:30:29 2023
