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

User:   lacmarco@node040.cluster
Date:   Fri Mar 24 23:43:27 2023
Arch:   x86_64
Pid:    84797
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: 172.34 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          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   PAu    Pd                   
              Au    Pd       Pd    Au          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                APd             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 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 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 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 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 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 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)

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 23:44:57  -141.413714
iter:   2 23:45:27  -133.104808  -1.30  -1.21
iter:   3 23:45:58  -140.081654  -1.48  -1.26
iter:   4 23:46:28  -131.504846  -1.28  -1.24
iter:   5 23:46:56  -121.584960  -0.65  -1.31
iter:   6 23:47:24  -116.056052  -1.53  -1.67
iter:   7 23:47:51  -111.176249  -1.89  -1.79
iter:   8 23:48:19  -110.043763  -2.27  -1.83
iter:   9 23:48:46  -109.601091  -2.13  -1.92
iter:  10 23:49:14  -111.562728  -2.53  -2.04
iter:  11 23:49:41  -109.296853  -2.70  -1.94
iter:  12 23:50:09  -109.184957  -3.20  -2.17
iter:  13 23:50:42  -109.068088c -3.07  -2.22
iter:  14 23:51:16  -108.951009c -2.93  -2.33
iter:  15 23:51:51  -108.920054c -3.43  -2.50
iter:  16 23:52:26  -108.947924c -3.70  -2.63
iter:  17 23:53:00  -108.913710c -3.87  -2.64
iter:  18 23:53:35  -108.889835c -4.28  -2.71
iter:  19 23:54:09  -108.888779c -4.16  -2.86
iter:  20 23:54:44  -108.884450c -4.34  -2.91
iter:  21 23:55:18  -108.884897c -4.67  -2.99
iter:  22 23:55:53  -108.884387c -5.14  -3.08
iter:  23 23:56:27  -108.889053c -4.84  -3.19
iter:  24 23:57:02  -108.889228c -4.98  -3.20
iter:  25 23:57:36  -108.884092c -5.37  -3.28
iter:  26 23:58:11  -108.884072c -5.98  -3.69
iter:  27 23:58:45  -108.883672c -5.95  -3.73
iter:  28 23:59:19  -108.883417c -6.02  -3.93
iter:  29 23:59:54  -108.883319c -6.41  -4.11c
iter:  30 00:00:28  -108.883454c -6.96  -4.07c
iter:  31 00:01:03  -108.883248c -6.79  -4.11c
iter:  32 00:01:37  -108.883318c -7.05  -4.25c
iter:  33 00:02:12  -108.883243c -6.87  -4.35c
iter:  34 00:02:46  -108.883248c -7.69c -4.50c

Converged after 34 iterations.

Dipole moment: (0.227173, 0.160019, -0.026641) |e|*Ang

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

Kinetic:       -178.801640
Potential:      +15.589840
External:        +0.000000
XC:             +58.344043
Entropy (-ST):   -2.167722
Local:           -2.931631
--------------------------
Free energy:   -109.967109
Extrapolated:  -108.883248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.51927    1.46162
  0   285     -0.49972    1.38137
  0   286     -0.48607    1.32156
  0   287     -0.43512    1.07850

  1   284     -0.50225    1.39212
  1   285     -0.48433    1.31375
  1   286     -0.46503    1.22429
  1   287     -0.43362    1.07103


Fermi level: -0.41939

No gap

Forces in eV/Ang:
  0 Pd    0.12929    0.08853    0.53335
  1 Pd    0.07348    0.08504    0.40247
  2 Au    0.39768   -0.25041   -0.71858
  3 Pd   -0.08480   -0.01443   -0.07553
  4 Pd    0.16865    0.03971   -0.31918
  5 Pd    0.05751   -0.26932   -0.41897
  6 Pd   -0.34654   -0.08648   -0.05401
  7 Pd   -0.14703    0.23316   -0.11514
  8 Au   -0.22162   -0.32973    0.21171
  9 Pd    0.08629    0.11485    0.25514
 10 Au    0.31841    0.04491   -0.06936
 11 Pd   -0.08426   -0.39363   -0.04889
 12 Pd    0.14527   -0.00346   -0.03870
 13 Pd    0.04256   -0.17817    0.09367
 14 Pd   -0.29133    0.01029    0.09987
 15 Pd   -0.13162    0.31885    0.17596
 16 Au    0.10446   -0.00045    0.09659
 17 Pd    0.24064    0.16113    0.22233
 18 Pd    0.26688   -0.02323    0.24100
 19 Pd    0.03456   -0.01623    0.20359
 20 Pd   -0.19742   -0.02853   -0.10824
 21 Pd   -0.14799    0.14713   -0.04612
 22 Au   -0.00136   -0.04182    0.44189
 23 Pd    0.03798    0.19474   -0.27414
 24 Pd   -0.30290   -0.15106    0.04772
 25 Au    0.10613    0.18508   -0.65458
 26 Pd    0.21190    0.07436    0.02695
 27 Pd   -0.34926   -0.08544   -0.25725
 28 Au   -0.37339    0.24407    0.31816
 29 Pd    0.34667    0.33794    0.20718
 30 Pd    0.11780    0.10657   -0.03908
 31 Pd    0.01929    0.12669    0.13768
 32 Pd   -0.14950    0.03167    0.23386
 33 Pd   -0.17850   -0.20100   -0.19728
 34 Pd    0.27397   -0.20886    0.20049
 35 Pd    0.05586   -0.03348   -0.07498
 36 Pd   -0.03330   -0.06608   -0.08561
 37 Pd   -0.19402   -0.16461   -0.55447

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292578    0.008853   10.122349    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081829    2.206716   10.109261    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.627168    4.005015   10.816382    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784088    1.830400   10.880686    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296514    3.667657   11.675547    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490568    1.438543   11.665568    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937244    3.288670   12.521289    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162362    1.122422   12.515175    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.667821    2.897976   13.367085    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903780    0.744223   13.371429    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.414074    2.569072   14.158205    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578974    0.327006   14.160251    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089008    2.197866   14.980495    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283905   -0.017817   14.993733    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763434    1.832872   15.813578    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574238    4.061940   15.821187    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495263    1.465429   16.632475    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303712    3.679799   16.645049    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203753    1.096783   17.466141    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975354    3.295695   17.462400    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875409    0.729885   18.250442    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675185    2.945662   18.256655    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587264    0.362187   19.124681    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386030    2.584054   19.053077    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.839024    4.381318   10.073786    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.674760    6.613144   10.003556    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.403422    6.235704   10.890934    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039555    5.853354   11.681739    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.729391    5.519937   12.558506    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519484    5.162956   13.366633    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188845    4.773449   14.161232    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666076    6.607305   14.998133    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854364    4.399591   15.007751    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364383    6.208167   15.783862    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101879    5.841013   16.642864    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772317    5.492182   17.434543    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481487    5.122553   18.252705    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157663    4.746331   19.025044    ( 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 00:03:55  -116.752077  -1.33
iter:   2 00:04:29  -157.858132  -1.11  -1.77
iter:   3 00:05:01  -114.172884  -1.71  -1.37
iter:   4 00:05:32  -109.841011  -2.11  -1.92
iter:   5 00:06:03  -109.443765  -2.74  -2.29
iter:   6 00:06:34  -109.262159  -2.85  -2.44
iter:   7 00:07:05  -109.223777c -3.31  -2.62
iter:   8 00:07:43  -109.267181c -3.60  -2.72
iter:   9 00:08:31  -109.200941c -3.90  -2.63
iter:  10 00:09:17  -109.191572c -4.51  -2.87
iter:  11 00:10:05  -109.186459c -4.50  -2.97
iter:  12 00:10:53  -109.185379c -4.46  -3.11
iter:  13 00:11:39  -109.186176c -4.85  -3.29
iter:  14 00:12:27  -109.185696c -5.12  -3.35
iter:  15 00:13:13  -109.189379c -5.02  -3.51
iter:  16 00:14:01  -109.185302c -5.20  -3.27
iter:  17 00:14:50  -109.184834c -5.64  -3.64
iter:  18 00:15:37  -109.184497c -5.78  -3.73
iter:  19 00:16:25  -109.184483c -6.21  -3.85
iter:  20 00:17:12  -109.184265c -6.22  -3.88
iter:  21 00:18:01  -109.184332c -6.38  -3.98
iter:  22 00:18:48  -109.184421c -6.35  -4.04c
iter:  23 00:19:35  -109.184269c -6.44  -3.85
iter:  24 00:20:23  -109.184336c -6.80  -4.33c
iter:  25 00:21:10  -109.184341c -7.07  -4.56c
iter:  26 00:21:58  -109.184333c -7.17  -4.68c
iter:  27 00:22:46  -109.184315c -7.44c -4.74c

Converged after 27 iterations.

Dipole moment: (-0.571461, 0.505092, -0.058305) |e|*Ang

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

Kinetic:       -187.342832
Potential:      +22.860121
External:        +0.000000
XC:             +59.327756
Entropy (-ST):   -2.170442
Local:           -2.944139
--------------------------
Free energy:   -110.269536
Extrapolated:  -109.184315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53258    1.44834
  0   285     -0.51858    1.39066
  0   286     -0.50281    1.32189
  0   287     -0.45371    1.08804

  1   284     -0.51523    1.37639
  1   285     -0.50143    1.31570
  1   286     -0.48268    1.22900
  1   287     -0.44687    1.05399


Fermi level: -0.43606

No gap

Forces in eV/Ang:
  0 Pd    0.10182    0.02479    0.27272
  1 Pd    0.02318    0.07932    0.11595
  2 Au    0.02753    0.02888   -0.15736
  3 Pd    0.03871    0.05526    0.01105
  4 Pd   -0.07712    0.04591   -0.21599
  5 Pd   -0.08589    0.01473   -0.16269
  6 Pd   -0.03286    0.04693    0.08255
  7 Pd   -0.00893   -0.04224    0.04397
  8 Au    0.15783    0.13160   -0.08532
  9 Pd   -0.12925   -0.12028   -0.06504
 10 Au   -0.07707    0.04144   -0.00733
 11 Pd    0.15185    0.05693    0.04515
 12 Pd   -0.01127   -0.00370    0.04120
 13 Pd   -0.08695    0.06409    0.12044
 14 Pd    0.02132    0.01506    0.16734
 15 Pd   -0.01411   -0.03895   -0.05743
 16 Au   -0.01995   -0.06941   -0.01264
 17 Pd    0.09525   -0.02418   -0.12808
 18 Pd    0.07107    0.01454    0.14398
 19 Pd    0.05222   -0.04585    0.18566
 20 Pd    0.02884   -0.03166    0.02871
 21 Pd   -0.07178   -0.02621   -0.00966
 22 Au   -0.04996    0.04157    0.09377
 23 Pd   -0.04169    0.06461   -0.13922
 24 Pd   -0.03266    0.00049    0.15412
 25 Au    0.12584   -0.16188   -0.11835
 26 Pd   -0.07401    0.03064   -0.07131
 27 Pd   -0.12304   -0.06016   -0.13653
 28 Au    0.12215   -0.07816   -0.17843
 29 Pd   -0.13065   -0.14478   -0.14565
 30 Pd    0.10743    0.00920    0.02374
 31 Pd   -0.05841    0.03934    0.03500
 32 Pd   -0.04652   -0.05247    0.08117
 33 Pd    0.09159    0.05286    0.11088
 34 Pd    0.09209    0.08015    0.12041
 35 Pd    0.02313    0.00892    0.05778
 36 Pd   -0.05909    0.04477   -0.03348
 37 Pd   -0.09894   -0.09409   -0.22334

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306221    0.013291   10.162551    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085796    2.217038   10.129790    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.637951    4.003269   10.785151    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786655    1.836150   10.880415    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291394    3.673445   11.645727    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482316    1.434884   11.639614    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926880    3.292102   12.529244    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158511    1.122371   12.517723    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.680716    2.905892   13.361913    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891359    0.733339   13.369318    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.411889    2.574474   14.156048    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593902    0.325522   14.164223    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090619    2.197394   14.984235    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275247   -0.014305   15.008712    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760064    1.834718   15.833798    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570123    4.063925   15.818359    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495128    1.457843   16.632984    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318816    3.680311   16.635416    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216731    1.097916   17.486572    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981730    3.290372   17.486648    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874697    0.725871   18.251460    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664455    2.945679   18.254698    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.581783    0.365908   19.143559    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382222    2.594916   19.032518    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.829535    4.378418   10.091543    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.690573    6.599093    9.977834    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.399488    6.240503   10.883677    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019293    5.845116   11.661804    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.735423    5.516179   12.545250    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512002    5.153761   13.354786    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.202877    4.776537   14.163059    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660077    6.614078   15.004647    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846362    4.394483   15.021185    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370889    6.210006   15.792107    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.117289    5.845677   16.659930    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775934    5.492501   17.439384    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474386    5.126148   18.247376    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143068    4.732841   18.989820    ( 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 00:23:58  -110.603746  -1.99
iter:   2 00:24:47  -117.797997  -1.89  -2.14
iter:   3 00:25:34  -110.090645  -2.32  -1.79
iter:   4 00:26:23  -109.333638  -3.01  -2.30
iter:   5 00:27:10  -109.315526  -3.48  -2.76
iter:   6 00:27:58  -109.281034c -4.02  -2.75
iter:   7 00:28:46  -109.271576c -4.48  -3.03
iter:   8 00:29:34  -109.269392c -4.38  -3.15
iter:   9 00:30:23  -109.268780c -4.88  -3.30
iter:  10 00:31:10  -109.270487c -5.04  -3.42
iter:  11 00:31:58  -109.269446c -5.34  -3.37
iter:  12 00:32:47  -109.267945c -5.23  -3.48
iter:  13 00:33:34  -109.267905c -5.76  -3.73
iter:  14 00:34:22  -109.267787c -6.08  -3.85
iter:  15 00:35:09  -109.267650c -6.00  -3.87
iter:  16 00:35:57  -109.267554c -6.14  -4.03c
iter:  17 00:36:46  -109.267517c -6.55  -4.08c
iter:  18 00:37:33  -109.267485c -6.67  -4.05c
iter:  19 00:38:22  -109.267442c -6.94  -4.19c
iter:  20 00:39:10  -109.267413c -6.95  -4.32c
iter:  21 00:39:59  -109.267443c -7.31  -4.45c
iter:  22 00:40:47  -109.267437c -7.24  -4.55c
iter:  23 00:41:35  -109.267461c -7.35  -4.59c
iter:  24 00:42:24  -109.267476c -7.61c -4.73c

Converged after 24 iterations.

Dipole moment: (-1.692876, 0.080416, -0.006432) |e|*Ang

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

Kinetic:       -188.833595
Potential:      +23.998680
External:        +0.000000
XC:             +59.570381
Entropy (-ST):   -2.158339
Local:           -2.923772
--------------------------
Free energy:   -110.346646
Extrapolated:  -109.267476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54095    1.44246
  0   285     -0.52746    1.38664
  0   286     -0.50919    1.30631
  0   287     -0.46619    1.10114

  1   284     -0.52390    1.37137
  1   285     -0.51136    1.31612
  1   286     -0.49191    1.22612
  1   287     -0.45336    1.03730


Fermi level: -0.44590

No gap

Forces in eV/Ang:
  0 Pd    0.09847    0.00114    0.08513
  1 Pd    0.03060   -0.00634    0.04247
  2 Au   -0.02358    0.00361   -0.12237
  3 Pd    0.00639    0.03603    0.04300
  4 Pd   -0.09227   -0.00737   -0.08149
  5 Pd   -0.06871    0.07502   -0.04866
  6 Pd    0.05101    0.02416    0.13481
  7 Pd   -0.00329   -0.04874    0.12723
  8 Au   -0.00703    0.00276   -0.04866
  9 Pd    0.00937    0.00283   -0.03209
 10 Au   -0.00988    0.03536   -0.05423
 11 Pd   -0.01132    0.06225   -0.01459
 12 Pd   -0.02649   -0.03112    0.04062
 13 Pd    0.04349    0.00697    0.00214
 14 Pd    0.05297   -0.01291   -0.02996
 15 Pd    0.02675   -0.04492   -0.04756
 16 Au   -0.01177   -0.00069    0.02973
 17 Pd    0.00234   -0.05955   -0.20108
 18 Pd   -0.01121    0.03795    0.09479
 19 Pd    0.02063   -0.02166    0.11697
 20 Pd    0.06074   -0.03498    0.08912
 21 Pd    0.00951   -0.03053    0.02934
 22 Au   -0.02900    0.05937    0.02892
 23 Pd   -0.07775    0.01033   -0.08127
 24 Pd    0.02752    0.01345    0.07713
 25 Au    0.08349   -0.07368   -0.06331
 26 Pd   -0.08488    0.04436   -0.04479
 27 Pd   -0.03453   -0.02323    0.01430
 28 Au   -0.00790   -0.03411   -0.04856
 29 Pd   -0.01734   -0.03472   -0.07870
 30 Pd   -0.01865    0.00259   -0.01035
 31 Pd   -0.03384   -0.04362   -0.03812
 32 Pd    0.03827   -0.02336   -0.00819
 33 Pd    0.06558    0.00954    0.02407
 34 Pd    0.04137    0.10512    0.07636
 35 Pd    0.01629   -0.00026    0.06766
 36 Pd   -0.04778    0.02420   -0.03799
 37 Pd   -0.05967   -0.02873   -0.04050

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327562    0.016078   10.196264    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092664    2.220935   10.148188    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.642646    4.000572   10.747413    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787732    1.843618   10.885982    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277320    3.674977   11.618754    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469429    1.441958   11.618029    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926981    3.296159   12.551960    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155028    1.117437   12.536594    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.682357    2.905975   13.354797    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888863    0.730748   13.366311    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.412830    2.582315   14.146377    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597093    0.330246   14.163065    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088758    2.192513   14.991367    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278866   -0.013734   15.015763    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763718    1.833599   15.838120    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571198    4.061224   15.811944    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494383    1.454814   16.638626    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327452    3.673234   16.603845    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222785    1.103802   17.511120    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987633    3.284908   17.515608    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881503    0.718790   18.264100    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660230    2.942617   18.257869    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.575311    0.375810   19.159696    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369491    2.602645   19.009608    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.826900    4.377768   10.110432    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.710266    6.584534    9.951726    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.387422    6.249763   10.874444    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002732    5.837585   11.653632    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.732734    5.512121   12.536127    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510075    5.148479   13.340551    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.206695    4.779208   14.161811    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652891    6.611446   15.002854    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847484    4.389339   15.027529    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381395    6.210084   15.796870    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.132235    5.861088   16.680004    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780342    5.492242   17.450622    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464147    5.130483   18.238752    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126514    4.721651   18.964497    ( 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 00:43:33  -109.710496  -2.08
iter:   2 00:44:21  -109.567644  -2.58  -2.39
iter:   3 00:45:09  -109.346714  -3.27  -2.54
iter:   4 00:45:55  -109.481127c -3.62  -2.87
iter:   5 00:46:43  -109.324157c -3.97  -2.56
iter:   6 00:47:28  -109.320854c -4.28  -3.06
iter:   7 00:48:16  -109.319043c -4.47  -3.18
iter:   8 00:49:03  -109.318541c -4.74  -3.31
iter:   9 00:49:50  -109.318070c -5.03  -3.44
iter:  10 00:50:38  -109.319689c -5.06  -3.54
iter:  11 00:51:24  -109.318387c -5.32  -3.45
iter:  12 00:52:06  -109.317256c -5.56  -3.48
iter:  13 00:52:45  -109.317128c -5.90  -3.80
iter:  14 00:53:19  -109.317094c -5.89  -3.92
iter:  15 00:53:59  -109.316984c -6.07  -4.12c
iter:  16 00:54:42  -109.316961c -6.50  -4.21c
iter:  17 00:55:25  -109.316947c -6.77  -4.22c
iter:  18 00:56:09  -109.316969c -6.98  -4.14c
iter:  19 00:56:41  -109.316935c -6.91  -4.27c
iter:  20 00:57:13  -109.316973c -7.00  -4.40c
iter:  21 00:57:45  -109.316981c -7.36  -4.56c
iter:  22 00:58:17  -109.317002c -7.40  -4.67c
iter:  23 00:58:49  -109.317007c -7.50c -4.84c

Converged after 23 iterations.

Dipole moment: (-2.219026, -0.004375, 0.004484) |e|*Ang

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

Kinetic:       -190.298150
Potential:      +25.151783
External:        +0.000000
XC:             +59.811968
Entropy (-ST):   -2.140252
Local:           -2.912482
--------------------------
Free energy:   -110.387133
Extrapolated:  -109.317007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55355    1.44409
  0   285     -0.53572    1.36976
  0   286     -0.51835    1.29251
  0   287     -0.48002    1.10923

  1   284     -0.53695    1.37506
  1   285     -0.52182    1.30830
  1   286     -0.50397    1.22546
  1   287     -0.46247    1.02191


Fermi level: -0.45809

No gap

Forces in eV/Ang:
  0 Pd    0.06071    0.00089   -0.01651
  1 Pd    0.02513   -0.04644    0.05423
  2 Au   -0.05060   -0.00074   -0.06541
  3 Pd   -0.03412    0.01358    0.00925
  4 Pd   -0.02078   -0.03937   -0.00345
  5 Pd    0.00861    0.03819    0.02067
  6 Pd   -0.01147   -0.01144    0.05888
  7 Pd    0.02580   -0.00970    0.05940
  8 Au   -0.00450    0.01865   -0.02424
  9 Pd    0.00401    0.00368   -0.01041
 10 Au   -0.03920   -0.02802   -0.06444
 11 Pd   -0.02261    0.04112   -0.02344
 12 Pd    0.01934   -0.03226    0.06433
 13 Pd    0.00378   -0.00290    0.00380
 14 Pd    0.00691   -0.03260   -0.03903
 15 Pd    0.02676   -0.02548   -0.03287
 16 Au    0.00834    0.00043   -0.05981
 17 Pd   -0.00592   -0.00838   -0.07665
 18 Pd   -0.00113    0.02659    0.03553
 19 Pd   -0.00241    0.00089    0.00743
 20 Pd    0.02725   -0.00971    0.03189
 21 Pd    0.01552   -0.00537    0.02318
 22 Au   -0.00997    0.00792    0.00871
 23 Pd   -0.04658    0.01600   -0.00411
 24 Pd    0.03473    0.01001    0.00908
 25 Au    0.01329    0.01616   -0.00581
 26 Pd   -0.01737    0.01356   -0.02658
 27 Pd   -0.02388    0.01010    0.07445
 28 Au    0.01496   -0.00324   -0.00433
 29 Pd   -0.00030    0.02418   -0.04413
 30 Pd   -0.03061    0.03808   -0.01714
 31 Pd    0.03235   -0.04619    0.00631
 32 Pd    0.02296    0.00193    0.03769
 33 Pd    0.01896   -0.00504   -0.02085
 34 Pd    0.00550    0.03243    0.01365
 35 Pd   -0.00180   -0.01393    0.02590
 36 Pd    0.01059   -0.00403   -0.03876
 37 Pd   -0.05827    0.00832    0.01984

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.342177    0.017497   10.207251    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098102    2.217039   10.162602    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.638850    3.999331   10.725565    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783625    1.847755   10.888255    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271116    3.670861   11.608194    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466837    1.447706   11.612210    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923621    3.295826   12.565617    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157029    1.115408   12.548705    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.683515    2.909090   13.349653    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887338    0.729402   13.364350    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.407932    2.581006   14.135338    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596615    0.336009   14.160149    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091361    2.187102   15.001918    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279044   -0.013777   15.019880    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764570    1.829265   15.836640    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574276    4.057944   15.806058    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495464    1.453221   16.632023    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.330821    3.670905   16.585948    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226002    1.108719   17.524102    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989453    3.283143   17.526222    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886220    0.715423   18.271023    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659784    2.941454   18.261314    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.571880    0.379400   19.167381    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360120    2.608126   19.001111    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.829311    4.378377   10.118064    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.718451    6.582000    9.941122    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382315    6.254271   10.868011    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.992872    5.836131   11.658856    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.734460    5.510663   12.532290    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509104    5.149832   13.330349    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205435    4.785417   14.159447    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654925    6.605788   15.004370    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849523    4.387873   15.036011    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386773    6.209398   15.795916    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.138550    5.869016   16.688612    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781590    5.490322   17.457000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462409    5.131249   18.230923    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.113021    4.718381   18.956361    ( 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 00:59:37  -109.403965  -2.63
iter:   2 01:00:09  -110.049061  -3.11  -2.78
iter:   3 01:00:41  -109.355633  -3.45  -2.28
iter:   4 01:01:13  -109.337124  -4.18  -2.99
iter:   5 01:01:45  -109.334385c -4.66  -3.24
iter:   6 01:02:17  -109.333260c -4.75  -3.33
iter:   7 01:02:49  -109.332509c -4.98  -3.46
iter:   8 01:03:21  -109.332626c -5.31  -3.59
iter:   9 01:03:54  -109.332275c -5.55  -3.64
iter:  10 01:04:25  -109.331763c -5.68  -3.78
iter:  11 01:04:57  -109.331805c -5.90  -3.94
iter:  12 01:05:29  -109.331721c -6.29  -4.05c
iter:  13 01:06:01  -109.331735c -6.38  -4.13c
iter:  14 01:06:33  -109.331732c -6.49  -4.27c
iter:  15 01:07:05  -109.331686c -6.89  -4.29c
iter:  16 01:07:36  -109.331690c -7.19  -4.35c
iter:  17 01:08:08  -109.331665c -7.21  -4.40c
iter:  18 01:08:40  -109.331683c -7.38  -4.46c
iter:  19 01:09:12  -109.331667c -7.43c -4.53c

Converged after 19 iterations.

Dipole moment: (-2.631334, -0.033778, 0.008390) |e|*Ang

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

Kinetic:       -190.692830
Potential:      +25.455096
External:        +0.000000
XC:             +59.870182
Entropy (-ST):   -2.132291
Local:           -2.897970
--------------------------
Free energy:   -110.397813
Extrapolated:  -109.331667

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55891    1.44278
  0   285     -0.53865    1.35781
  0   286     -0.52258    1.28583
  0   287     -0.48671    1.11414

  1   284     -0.54300    1.37663
  1   285     -0.52705    1.30621
  1   286     -0.50917    1.22316
  1   287     -0.46732    1.01770


Fermi level: -0.46378

No gap

Forces in eV/Ang:
  0 Pd   -0.00422   -0.00624   -0.01953
  1 Pd    0.00728   -0.01761    0.01926
  2 Au   -0.01749   -0.00692   -0.02015
  3 Pd   -0.00802    0.00315    0.00487
  4 Pd    0.00171   -0.01387    0.01639
  5 Pd    0.02804   -0.01131    0.00876
  6 Pd   -0.00962    0.01417    0.02568
  7 Pd    0.01511   -0.01527    0.02269
  8 Au   -0.03960    0.02260   -0.01489
  9 Pd    0.01002    0.01638    0.00356
 10 Au    0.01946   -0.00403   -0.03400
 11 Pd   -0.04211    0.01223   -0.03085
 12 Pd   -0.00338   -0.01070    0.03022
 13 Pd    0.03001   -0.02096   -0.00329
 14 Pd    0.00230   -0.01237   -0.01743
 15 Pd    0.01237   -0.01441   -0.00809
 16 Au    0.00562    0.01422   -0.01219
 17 Pd   -0.00710    0.00125    0.00013
 18 Pd   -0.00461    0.00483    0.00239
 19 Pd   -0.01218    0.01375   -0.01782
 20 Pd    0.00226    0.00750   -0.01021
 21 Pd    0.01464   -0.00507   -0.01577
 22 Au    0.01193    0.00369   -0.02394
 23 Pd   -0.02707   -0.00382   -0.00070
 24 Pd   -0.01206    0.01164   -0.00446
 25 Au   -0.00476    0.01994    0.01308
 26 Pd    0.02810   -0.00647   -0.00883
 27 Pd    0.02399    0.01788    0.03667
 28 Au   -0.01334    0.00197    0.03053
 29 Pd    0.01849    0.02154   -0.02369
 30 Pd   -0.02423   -0.00320   -0.00367
 31 Pd    0.02026   -0.03049    0.01855
 32 Pd    0.00192    0.01013    0.00997
 33 Pd    0.00074   -0.00107   -0.02387
 34 Pd   -0.01994   -0.00269    0.00020
 35 Pd    0.00079   -0.00890    0.00156
 36 Pd    0.01152   -0.01422   -0.03555
 37 Pd   -0.02460    0.01083    0.02376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343881    0.016984   10.206829    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099688    2.214621   10.166872    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.635975    3.998719   10.720484    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782286    1.848864   10.889167    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270154    3.668774   11.608272    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469480    1.447437   11.612351    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.922129    3.297596   12.570640    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159214    1.113069   12.553100    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.679978    2.912992   13.346748    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887670    0.730510   13.364029    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.408806    2.580338   14.129941    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592374    0.338768   14.156415    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091247    2.185119   15.007086    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282035   -0.015780   15.020452    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765219    1.827257   15.834978    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576192    4.055416   15.803956    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496121    1.454364   16.629369    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.330586    3.670590   16.583070    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225952    1.110002   17.526347    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988424    3.284366   17.525910    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887360    0.715784   18.270889    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661280    2.940521   18.259971    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.572627    0.380403   19.165571    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355599    2.608512   18.999766    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.828446    4.379941   10.119002    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.719256    6.583324    9.941485    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.384492    6.254123   10.865850    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.994160    5.837908   11.663635    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.734070    5.510209   12.534349    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510273    5.151717   13.325533    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.202762    4.785912   14.158819    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657430    6.601538   15.006810    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849953    4.388654   15.038510    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388027    6.209556   15.793577    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.137136    5.870150   16.689947    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781846    5.489075   17.458259    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463427    5.129899   18.225722    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.108156    4.719053   18.957781    ( 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 01:10:00  -109.355674  -3.51
iter:   2 01:10:32  -109.808059  -3.54  -3.04
iter:   3 01:11:04  -109.337160  -3.84  -2.34
iter:   4 01:11:35  -109.335374  -4.99  -3.50
iter:   5 01:12:07  -109.335316c -5.57  -3.67
iter:   6 01:12:39  -109.335042c -5.82  -3.77
iter:   7 01:13:11  -109.334968c -5.82  -3.89
iter:   8 01:13:43  -109.334960c -6.17  -4.07c
iter:   9 01:14:14  -109.334923c -6.51  -4.17c
iter:  10 01:14:46  -109.334927c -6.46  -4.24c
iter:  11 01:15:18  -109.334860c -6.97  -4.41c
iter:  12 01:15:50  -109.334852c -7.23  -4.59c
iter:  13 01:16:22  -109.334818c -7.36  -4.68c
iter:  14 01:16:54  -109.334831c -7.57c -4.79c

Converged after 14 iterations.

Dipole moment: (-2.809587, 0.084933, -0.005463) |e|*Ang

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

Kinetic:       -190.111074
Potential:      +24.945477
External:        +0.000000
XC:             +59.804310
Entropy (-ST):   -2.132334
Local:           -2.907377
--------------------------
Free energy:   -110.400998
Extrapolated:  -109.334831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55934    1.44370
  0   285     -0.53819    1.35489
  0   286     -0.52237    1.28393
  0   287     -0.48725    1.11582

  1   284     -0.54332    1.37714
  1   285     -0.52741    1.30691
  1   286     -0.50917    1.22219
  1   287     -0.46747    1.01745


Fermi level: -0.46398

No gap

Forces in eV/Ang:
  0 Pd    0.00015   -0.00194    0.00099
  1 Pd    0.00490   -0.00885    0.02605
  2 Au    0.00135   -0.00178   -0.00922
  3 Pd    0.00088   -0.00073    0.00549
  4 Pd   -0.00080   -0.00358   -0.00005
  5 Pd    0.00807    0.00324    0.00228
  6 Pd   -0.01936   -0.00108    0.01397
  7 Pd    0.01865   -0.00808    0.00224
  8 Au   -0.00394    0.00546   -0.00314
  9 Pd    0.00163    0.01035    0.00161
 10 Au   -0.00155   -0.00329   -0.00685
 11 Pd   -0.00943    0.01806   -0.01470
 12 Pd    0.00105   -0.01011    0.01703
 13 Pd   -0.00396   -0.00158    0.01617
 14 Pd   -0.00110   -0.00075   -0.00868
 15 Pd    0.00829   -0.01043   -0.02119
 16 Au    0.01295   -0.00141   -0.02625
 17 Pd   -0.00306    0.00068    0.00417
 18 Pd   -0.00218   -0.00238    0.00680
 19 Pd   -0.00531    0.00761   -0.00164
 20 Pd    0.00065    0.00441   -0.00423
 21 Pd   -0.00583   -0.00097   -0.01459
 22 Au    0.00431   -0.00245   -0.01928
 23 Pd   -0.01322   -0.00051   -0.00047
 24 Pd   -0.00792    0.00508    0.00807
 25 Au    0.00227    0.00449    0.01762
 26 Pd    0.00831   -0.00711   -0.01592
 27 Pd    0.00980    0.01094    0.02427
 28 Au    0.00365    0.00625    0.01025
 29 Pd    0.00774    0.00309   -0.02081
 30 Pd   -0.01190    0.00756    0.00429
 31 Pd    0.01555   -0.01240    0.01550
 32 Pd   -0.00653   -0.00258    0.02226
 33 Pd    0.00274    0.00058   -0.02042
 34 Pd   -0.01037   -0.00150    0.00293
 35 Pd    0.00262   -0.00436    0.00471
 36 Pd    0.00089    0.00098   -0.02687
 37 Pd   -0.01663    0.00559    0.00966

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.345687    0.016441   10.206381    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101368    2.212059   10.171395    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.632929    3.998071   10.715101    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780868    1.850039   10.890133    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269135    3.666564   11.608354    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472280    1.447152   11.612501    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.920548    3.299472   12.575962    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161529    1.110591   12.557757    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.676231    2.917126   13.343671    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888023    0.731684   13.363689    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.409732    2.579631   14.124224    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587882    0.341692   14.152460    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091125    2.183018   15.012561    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285205   -0.017902   15.021059    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765907    1.825129   15.833217    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578221    4.052738   15.801730    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496816    1.455574   16.626557    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.330336    3.670257   16.580021    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225899    1.111360   17.528726    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987333    3.285662   17.525580    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888567    0.716166   18.270748    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662866    2.939533   18.258547    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.573418    0.381466   19.163653    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350810    2.608921   18.998341    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.827530    4.381597   10.119995    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.720110    6.584727    9.941870    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386798    6.253965   10.863561    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.995524    5.839790   11.668697    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.733657    5.509728   12.536531    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511510    5.153714   13.320430    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199930    4.786436   14.158154    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660084    6.597035   15.009394    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850408    4.389481   15.041157    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389355    6.209723   15.791100    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.135638    5.871352   16.691360    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782117    5.487754   17.459593    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464505    5.128470   18.220213    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.103002    4.719765   18.959286    ( 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 01:17:42  -109.346508  -3.45
iter:   2 01:18:14  -109.417967  -3.96  -3.15
iter:   3 01:18:45  -109.357576c -4.20  -2.72
iter:   4 01:19:17  -109.336589c -4.88  -3.03
iter:   5 01:19:49  -109.336336c -5.54  -3.64
iter:   6 01:20:21  -109.336231c -5.71  -3.75
iter:   7 01:20:53  -109.336138c -5.81  -3.89
iter:   8 01:21:24  -109.336174c -6.08  -4.05c
iter:   9 01:21:56  -109.336325c -6.29  -4.14c
iter:  10 01:22:28  -109.336086c -6.67  -4.04c
iter:  11 01:23:00  -109.336101c -6.82  -4.30c
iter:  12 01:23:31  -109.336036c -6.83  -4.42c
iter:  13 01:24:03  -109.336013c -7.24  -4.59c
iter:  14 01:24:35  -109.336012c -7.42c -4.71c

Converged after 14 iterations.

Dipole moment: (-2.998730, 0.209365, -0.019821) |e|*Ang

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

Kinetic:       -189.846827
Potential:      +24.726650
External:        +0.000000
XC:             +59.755620
Entropy (-ST):   -2.132277
Local:           -2.905317
--------------------------
Free energy:   -110.402151
Extrapolated:  -109.336012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55996    1.44450
  0   285     -0.53790    1.35184
  0   286     -0.52233    1.28185
  0   287     -0.48800    1.11750

  1   284     -0.54379    1.37738
  1   285     -0.52794    1.30745
  1   286     -0.50936    1.22114
  1   287     -0.46786    1.01736


Fermi level: -0.46439

No gap

Forces in eV/Ang:
  0 Pd   -0.00624    0.00032    0.01623
  1 Pd   -0.00349    0.00764    0.02225
  2 Au    0.02260    0.00031    0.00454
  3 Pd    0.01456   -0.00379    0.00338
  4 Pd    0.00504    0.01162   -0.01535
  5 Pd   -0.00909    0.00843   -0.00804
  6 Pd   -0.02651   -0.01030   -0.00353
  7 Pd    0.01860   -0.00195   -0.02401
  8 Au    0.02930   -0.00877    0.01023
  9 Pd   -0.00896    0.00351    0.00520
 10 Au   -0.01927   -0.00296    0.02246
 11 Pd    0.02350    0.01726    0.00355
 12 Pd    0.00503   -0.00614   -0.00241
 13 Pd   -0.03416    0.01305    0.03074
 14 Pd   -0.00654    0.01416   -0.00206
 15 Pd    0.00120   -0.00400   -0.03153
 16 Au    0.02044   -0.01736   -0.03884
 17 Pd    0.00069    0.00134    0.01725
 18 Pd   -0.00234   -0.01392    0.00386
 19 Pd    0.00022    0.00422    0.00749
 20 Pd   -0.00501    0.00349   -0.00782
 21 Pd   -0.02570    0.00390   -0.02018
 22 Au   -0.00111   -0.00923   -0.01497
 23 Pd    0.00635    0.00005    0.00233
 24 Pd   -0.01409   -0.00089    0.01602
 25 Au    0.00617   -0.01181    0.02206
 26 Pd    0.00122   -0.01116   -0.01967
 27 Pd    0.00209    0.00295    0.00435
 28 Au    0.01761    0.01062   -0.00450
 29 Pd   -0.00407   -0.01410   -0.00940
 30 Pd    0.00324    0.01495    0.01257
 31 Pd    0.00783    0.00820    0.00533
 32 Pd   -0.01683   -0.01298    0.02343
 33 Pd    0.00182    0.00212   -0.01957
 34 Pd   -0.00329   -0.00581   -0.00017
 35 Pd    0.00218    0.00171    0.00037
 36 Pd   -0.00770    0.01349   -0.01667
 37 Pd   -0.00376   -0.00069   -0.00203

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.687    20.687   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     85.295    85.295   1.4% ||
Hamiltonian:                                16.918     0.082   0.0% |
 Atomic:                                     6.031     5.078   0.1% |
  XC Correction:                             0.952     0.952   0.0% |
 Calculate atomic Hamiltonians:              6.271     6.271   0.1% |
 Communicate:                                0.061     0.061   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 4.421     4.421   0.1% |
LCAO initialization:                        44.454     0.384   0.0% |
 LCAO eigensolver:                           4.073     0.001   0.0% |
  Calculate projections:                     0.019     0.019   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.249     0.249   0.0% |
  Potential matrix:                          3.758     3.758   0.1% |
  Sum over cells:                            0.023     0.023   0.0% |
 LCAO to grid:                              38.991    38.991   0.6% |
 Set positions (LCAO WFS):                   1.006     0.233   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.506     0.506   0.0% |
  ST tci:                                    0.202     0.202   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.599     0.599   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                5877.737   405.548   6.7% |--|
 Davidson:                                4721.189   944.874  15.5% |-----|
  Apply H:                                 480.926   469.781   7.7% |--|
   HMM T:                                   11.145    11.145   0.2% |
  Subspace diag:                           819.945     0.046   0.0% |
   calc_h_matrix:                          602.101   127.124   2.1% ||
    Apply H:                               474.977   463.621   7.6% |--|
     HMM T:                                 11.355    11.355   0.2% |
   diagonalize:                             14.479    14.479   0.2% |
   rotate_psi:                             203.319   203.319   3.3% ||
  calc. matrices:                         1722.112   762.008  12.5% |----|
   Apply H:                                960.104   938.058  15.4% |-----|
    HMM T:                                  22.046    22.046   0.4% |
  diagonalize:                             360.415   360.415   5.9% |-|
  rotate_psi:                              392.917   392.917   6.5% |--|
 Density:                                  445.410     0.009   0.0% |
  Atomic density matrices:                   1.514     1.514   0.0% |
  Mix:                                     185.484   185.484   3.1% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          258.297   258.287   4.2% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              287.472     1.982   0.0% |
  Atomic:                                   49.410    28.430   0.5% |
   XC Correction:                           20.980    20.980   0.3% |
  Calculate atomic Hamiltonians:           144.052   144.052   2.4% ||
  Communicate:                               0.921     0.921   0.0% |
  Poisson:                                   0.931     0.931   0.0% |
  XC 3D grid:                               90.177    90.177   1.5% ||
 Orthonormalize:                            18.117     0.003   0.0% |
  calc_s_matrix:                             2.708     2.708   0.0% |
  inverse-cholesky:                          0.397     0.397   0.0% |
  projections:                              10.525    10.525   0.2% |
  rotate_psi_s:                              4.484     4.484   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.675    31.675   0.5% |
-------------------------------------------------------------------
Total:                                              6077.401 100.0%

Memory usage: 895.99 MiB
Date: Sat Mar 25 01:24:45 2023
