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

User:   lacmarco@node245.cluster
Date:   Mon Mar 27 05:31:24 2023
Arch:   x86_64
Pid:    77222
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.16 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Au     Au      Pd     Au          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Au     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PAu                
        Pd             Au             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 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 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Au     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 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:33:14  -144.960878
iter:   2 05:33:55  -137.684310  -1.27  -1.20
iter:   3 05:34:35  -140.826614  -1.57  -1.26
iter:   4 05:35:15  -135.496084  -1.39  -1.24
iter:   5 05:35:55  -124.810395  -0.72  -1.29
iter:   6 05:36:37  -120.231925  -1.36  -1.59
iter:   7 05:37:18  -115.359986  -1.91  -1.76
iter:   8 05:38:00  -113.347397  -2.05  -1.82
iter:   9 05:38:43  -112.484660  -2.29  -1.92
iter:  10 05:39:25  -112.673287  -2.28  -2.03
iter:  11 05:40:06  -112.253730  -3.03  -2.12
iter:  12 05:40:48  -112.029074  -3.23  -2.15
iter:  13 05:41:30  -111.922083  -2.89  -2.24
iter:  14 05:42:12  -111.866731c -3.08  -2.45
iter:  15 05:42:54  -111.803477c -3.74  -2.45
iter:  16 05:43:35  -111.780320c -3.67  -2.63
iter:  17 05:44:16  -111.776238c -3.64  -2.76
iter:  18 05:44:58  -111.776285c -4.39  -2.92
iter:  19 05:45:40  -111.766932c -4.37  -2.89
iter:  20 05:46:24  -111.763504c -4.67  -3.10
iter:  21 05:47:07  -111.762161c -4.92  -3.28
iter:  22 05:47:50  -111.761902c -5.46  -3.45
iter:  23 05:48:32  -111.761516c -5.48  -3.56
iter:  24 05:49:14  -111.761447c -5.80  -3.66
iter:  25 05:50:01  -111.761211c -5.97  -3.79
iter:  26 05:50:48  -111.762196c -6.13  -3.79
iter:  27 05:51:31  -111.761398c -6.31  -3.81
iter:  28 05:52:14  -111.761446c -6.37  -4.01c
iter:  29 05:52:58  -111.761393c -6.80  -4.09c
iter:  30 05:53:42  -111.761269c -6.84  -4.20c
iter:  31 05:54:25  -111.761278c -6.71  -4.25c
iter:  32 05:55:08  -111.761110c -7.01  -4.48c
iter:  33 05:55:52  -111.761267c -7.75c -4.46c

Converged after 33 iterations.

Dipole moment: (1.118223, 0.234081, -0.110907) |e|*Ang

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

Kinetic:       -185.036539
Potential:      +23.744560
External:        +0.000000
XC:             +53.152094
Entropy (-ST):   -2.099978
Local:           -2.571394
--------------------------
Free energy:   -112.811256
Extrapolated:  -111.761267

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.37982    1.43578
  0   288     -0.36863    1.38937
  0   289     -0.33328    1.23014
  0   290     -0.32055    1.16902

  1   287     -0.36588    1.37766
  1   288     -0.33720    1.24859
  1   289     -0.30428    1.08908
  1   290     -0.28647    1.00026


Fermi level: -0.28642

No gap

Forces in eV/Ang:
  0 Pd    0.24313    0.04259    0.60388
  1 Pd    0.13620   -0.17571    0.24018
  2 Pd   -0.18404    0.00808   -0.10874
  3 Pd    0.08627    0.00203    0.02435
  4 Au   -0.11842   -0.09617   -0.78968
  5 Pd   -0.15874   -0.15973   -0.21079
  6 Au    0.15930   -0.00260   -0.03344
  7 Pd   -0.13411   -0.28073   -0.05963
  8 Pd    0.04776   -0.18522    0.09444
  9 Pd    0.03289    0.02084    0.02115
 10 Pd   -0.04881   -0.32986    0.14843
 11 Pd    0.13924    0.15871    0.03270
 12 Pd   -0.03687   -0.30740   -0.13100
 13 Pd    0.00654   -0.00802   -0.04671
 14 Pd    0.01045   -0.16930   -0.29536
 15 Pd   -0.04161    0.01077   -0.23344
 16 Pd   -0.05202   -0.34323   -0.37336
 17 Au   -0.01618    0.08277   -0.19352
 18 Pd    0.20990   -0.08222    0.03373
 19 Au   -0.01780   -0.19514    0.58261
 20 Pd    0.14360   -0.18958   -0.01770
 21 Au   -0.11339   -0.12345    0.47862
 22 Pd   -0.16817   -0.11539   -0.05086
 23 Au    0.07235    0.11458    0.50320
 24 Pd    0.08544    0.08798    0.13080
 25 Pd   -0.05401   -0.03358    0.09702
 26 Pd   -0.03249    0.26354   -0.14220
 27 Pd   -0.05922    0.22198   -0.31638
 28 Pd   -0.09540    0.14165   -0.00499
 29 Au   -0.15447    0.11373    0.08815
 30 Pd    0.19376    0.28951    0.17140
 31 Pd   -0.05073    0.13447   -0.14393
 32 Pd    0.02611    0.08551   -0.30979
 33 Pd   -0.03081    0.20674    0.01217
 34 Pd   -0.08919    0.14239   -0.20148
 35 Au    0.24889    0.29942    0.48001
 36 Pd    0.08244    0.23699   -0.00782
 37 Pd   -0.11039    0.13277   -0.11096
 38 Au   -0.15496   -0.00602    0.01540

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303962    0.004259   10.129402    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088101    2.180641   10.093032    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568996    4.030863   10.877366    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801195    1.832046   10.890674    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267807    3.654069   11.628496    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468943    1.449502   11.686385    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.987827    3.297058   12.523346    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163654    1.071033   12.520727    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694760    2.912428   13.355359    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898440    0.734822   13.348030    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377352    2.531595   14.179984    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601324    0.382239   14.168411    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070794    2.167472   14.971265    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280303   -0.000802   14.979694    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793612    1.814913   15.774054    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583239    4.031132   15.780247    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.479615    1.431152   16.585480    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.278031    3.671963   16.603464    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198056    1.090884   17.445414    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970118    3.277804   17.500303    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909511    0.713779   18.259496    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.678645    2.918604   18.309128    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570583    0.354829   19.075405    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389468    2.576039   19.130811    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877858    4.405222   10.082093    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658746    6.591278   10.078716    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378983    6.254621   10.874020    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068559    5.884097   11.675827    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757190    5.509695   12.526191    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.469369    5.140535   13.354729    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196442    4.791744   14.182280    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659073    6.608083   14.969972    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871925    4.404975   14.953386    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379151    6.248941   15.804807    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.065563    5.876137   16.602668    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.791619    5.525472   17.490042    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493060    5.152861   18.260484    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166027    4.776070   19.069395    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.956401    6.960402   19.082031    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:57:00  -121.842591  -1.46
iter:   2 05:57:43  -169.473366  -0.94  -1.70
iter:   3 05:58:26  -119.195272  -1.64  -1.35
iter:   4 05:59:10  -113.016381  -2.09  -1.88
iter:   5 05:59:52  -112.235138  -2.58  -2.26
iter:   6 06:00:35  -112.215192  -3.22  -2.43
iter:   7 06:01:19  -112.130874c -3.37  -2.48
iter:   8 06:02:02  -112.048886c -4.10  -2.56
iter:   9 06:02:47  -112.026972c -3.58  -2.75
iter:  10 06:03:30  -112.022244c -4.13  -2.97
iter:  11 06:04:13  -112.018322c -4.83  -3.07
iter:  12 06:04:57  -112.019152c -4.80  -3.13
iter:  13 06:05:41  -112.036866c -4.69  -3.19
iter:  14 06:06:25  -112.017799c -4.69  -3.03
iter:  15 06:07:09  -112.016850c -5.47  -3.38
iter:  16 06:07:53  -112.016488c -5.25  -3.60
iter:  17 06:08:38  -112.016256c -5.62  -3.84
iter:  18 06:09:22  -112.016807c -6.02  -3.95
iter:  19 06:10:06  -112.016335c -6.48  -3.98
iter:  20 06:10:50  -112.016303c -6.41  -4.09c
iter:  21 06:11:34  -112.016627c -6.82  -4.16c
iter:  22 06:12:18  -112.016373c -6.68  -4.12c
iter:  23 06:13:03  -112.016367c -7.00  -4.30c
iter:  24 06:13:48  -112.016352c -7.10  -4.40c
iter:  25 06:14:33  -112.016407c -7.35  -4.57c
iter:  26 06:15:17  -112.016337c -7.39  -4.70c
iter:  27 06:16:01  -112.016370c -7.79c -4.73c

Converged after 27 iterations.

Dipole moment: (2.536345, 0.520288, -0.147804) |e|*Ang

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

Kinetic:       -193.560599
Potential:      +31.075578
External:        +0.000000
XC:             +54.098846
Entropy (-ST):   -2.097893
Local:           -2.581248
--------------------------
Free energy:   -113.065317
Extrapolated:  -112.016370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.38750    1.43049
  0   288     -0.38200    1.40784
  0   289     -0.34156    1.22682
  0   290     -0.32726    1.15799

  1   287     -0.36989    1.35615
  1   288     -0.34137    1.22589
  1   289     -0.31452    1.09531
  1   290     -0.29891    1.01756


Fermi level: -0.29540

No gap

Forces in eV/Ang:
  0 Pd    0.14873    0.02695    0.23923
  1 Pd    0.16697   -0.11427    0.12217
  2 Pd   -0.07430    0.02796   -0.00050
  3 Pd    0.05356    0.01113   -0.02491
  4 Au   -0.09761    0.02510   -0.26455
  5 Pd   -0.09814    0.04385   -0.15151
  6 Au   -0.15899    0.03763   -0.00640
  7 Pd   -0.04930    0.09276    0.07278
  8 Pd    0.08413   -0.02570   -0.05019
  9 Pd    0.01258   -0.00193   -0.07662
 10 Pd    0.10552    0.04582   -0.18946
 11 Pd    0.01661   -0.08519   -0.13225
 12 Pd   -0.00908    0.00700   -0.03647
 13 Pd    0.05576   -0.04602   -0.04805
 14 Pd   -0.06366    0.09903    0.02591
 15 Pd   -0.12348   -0.01604    0.10491
 16 Pd    0.01343    0.06238    0.09722
 17 Au   -0.03100   -0.10487    0.02718
 18 Pd   -0.01241    0.04873    0.05054
 19 Au    0.07323    0.03989    0.18036
 20 Pd    0.11401   -0.02840   -0.03052
 21 Au    0.07999   -0.00419    0.12778
 22 Pd   -0.01149    0.02999   -0.02279
 23 Au   -0.00059    0.06376    0.08493
 24 Pd    0.03804   -0.00683    0.05922
 25 Pd    0.08565   -0.03749    0.06400
 26 Pd   -0.06755    0.06794   -0.02874
 27 Pd   -0.19876   -0.10189   -0.05979
 28 Pd   -0.02886    0.03200   -0.00022
 29 Au    0.16169   -0.09473   -0.13456
 30 Pd   -0.02590   -0.00428   -0.21890
 31 Pd   -0.07112   -0.01073    0.02606
 32 Pd    0.01877   -0.00013    0.15526
 33 Pd   -0.07643    0.01956   -0.05309
 34 Pd    0.15945   -0.05094    0.00668
 35 Au    0.03204   -0.09439    0.19384
 36 Pd    0.04129   -0.05025   -0.01365
 37 Pd   -0.09148    0.07840   -0.09960
 38 Au   -0.16978    0.01581   -0.00414

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326627    0.008331   10.170945    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110278    2.163492   10.112617    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556179    4.034225   10.874710    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809326    1.833356   10.888434    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253916    3.654615   11.579644    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454027    1.450653   11.664178    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973617    3.301260   12.521821    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154862    1.074835   12.527549    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705435    2.905089   13.351929    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900651    0.735101   13.339853    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388142    2.528904   14.162061    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606534    0.376379   14.154205    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068885    2.160918   14.964002    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286778   -0.006210   14.973133    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786648    1.822088   15.769931    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568251    4.029572   15.786556    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.479893    1.430018   16.587573    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.274131    3.662058   16.601918    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201666    1.094441   17.451948    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977991    3.277660   17.534666    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925863    0.706030   18.255614    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.684999    2.915179   18.335047    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565262    0.355469   19.071608    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.391130    2.586002   19.152462    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884211    4.406551   10.091930    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667160    6.586227   10.088288    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370552    6.268619   10.867364    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.044620    5.877856   11.661489    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751639    5.516706   12.526047    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484001    5.132518   13.341588    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198138    4.798179   14.161571    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649802    6.610081   14.969485    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874676    4.407005   14.963576    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369754    6.256099   15.799082    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081500    5.873768   16.598610    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.801199    5.521931   17.523481    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.499709    5.152831   18.258751    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153022    4.788127   19.055456    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.933458    6.962050   19.081930    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:17:08  -116.296894  -1.97
iter:   2 06:17:53  -142.410686  -1.32  -1.90
iter:   3 06:18:37  -115.836402  -1.94  -1.51
iter:   4 06:19:21  -112.513980  -2.43  -2.04
iter:   5 06:20:06  -112.163904  -3.06  -2.49
iter:   6 06:20:52  -112.171353  -3.70  -2.76
iter:   7 06:21:36  -112.122393c -4.12  -2.79
iter:   8 06:22:22  -112.115461c -4.35  -3.00
iter:   9 06:23:07  -112.109573c -4.47  -3.07
iter:  10 06:23:53  -112.106070c -4.86  -3.25
iter:  11 06:24:39  -112.106056c -5.42  -3.38
iter:  12 06:25:25  -112.107219c -5.12  -3.45
iter:  13 06:26:10  -112.105377c -5.17  -3.26
iter:  14 06:26:56  -112.105183c -5.79  -3.71
iter:  15 06:27:43  -112.104944c -5.75  -3.71
iter:  16 06:28:28  -112.105048c -6.14  -3.92
iter:  17 06:29:15  -112.104922c -6.33  -4.07c
iter:  18 06:30:01  -112.104974c -6.43  -4.13c
iter:  19 06:30:49  -112.104585c -6.58  -4.28c
iter:  20 06:31:36  -112.104873c -6.93  -4.16c
iter:  21 06:32:22  -112.104791c -7.31  -4.48c
iter:  22 06:33:09  -112.104829c -7.36  -4.57c
iter:  23 06:33:56  -112.104835c -7.41c -4.73c

Converged after 23 iterations.

Dipole moment: (2.978673, 0.713637, -0.170956) |e|*Ang

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

Kinetic:       -195.143372
Potential:      +32.304516
External:        +0.000000
XC:             +54.346669
Entropy (-ST):   -2.089143
Local:           -2.568078
--------------------------
Free energy:   -113.149407
Extrapolated:  -112.104835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39803    1.44171
  0   288     -0.38907    1.40493
  0   289     -0.34739    1.21761
  0   290     -0.33346    1.15032

  1   287     -0.37524    1.34556
  1   288     -0.34817    1.22132
  1   289     -0.32063    1.08708
  1   290     -0.30750    1.02170


Fermi level: -0.30316

No gap

Forces in eV/Ang:
  0 Pd    0.08759    0.00710    0.05882
  1 Pd    0.13032   -0.07300    0.03603
  2 Pd   -0.03230    0.02744   -0.00931
  3 Pd    0.00271    0.04007   -0.02259
  4 Au   -0.06024   -0.02100   -0.19819
  5 Pd   -0.00668    0.05798   -0.10403
  6 Au   -0.04233    0.04221    0.05779
  7 Pd   -0.02702    0.09783    0.09195
  8 Pd   -0.00685    0.04665   -0.02462
  9 Pd   -0.00349    0.01189   -0.00464
 10 Pd    0.02693    0.07394   -0.10593
 11 Pd    0.00294   -0.00184   -0.03958
 12 Pd    0.01237    0.08537    0.04913
 13 Pd   -0.02307   -0.01427   -0.00904
 14 Pd   -0.02896    0.06426    0.04875
 15 Pd   -0.01701   -0.00654    0.04507
 16 Pd    0.01196    0.05862    0.04416
 17 Au    0.02564   -0.02873   -0.05462
 18 Pd   -0.00047    0.01461    0.05802
 19 Au    0.02004    0.02564    0.07198
 20 Pd    0.01150    0.01009   -0.02817
 21 Au    0.07552    0.01683    0.06029
 22 Pd    0.02814    0.03654   -0.02940
 23 Au    0.00680    0.03050    0.02633
 24 Pd    0.00016   -0.02951    0.03432
 25 Pd    0.08758   -0.02568    0.03720
 26 Pd   -0.05159   -0.00956   -0.05997
 27 Pd   -0.11528   -0.09317   -0.00921
 28 Pd   -0.01086   -0.03530    0.04390
 29 Au    0.02694   -0.05768   -0.03516
 30 Pd   -0.04102   -0.05058   -0.07572
 31 Pd    0.00617   -0.06189    0.03277
 32 Pd   -0.01504   -0.04498    0.10343
 33 Pd    0.01632   -0.07470   -0.09675
 34 Pd    0.06348   -0.08031   -0.02873
 35 Au   -0.01892   -0.02737    0.11948
 36 Pd    0.01498   -0.06867   -0.01162
 37 Pd   -0.05797    0.03144   -0.05108
 38 Au   -0.10040    0.02841    0.00043

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.355715    0.011993   10.209059    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.144801    2.140435   10.131234    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541933    4.040595   10.869963    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814614    1.841067   10.883978    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.235490    3.649269   11.510274    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444014    1.458463   11.632937    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.963486    3.310398   12.530923    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144074    1.088528   12.545528    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709286    2.907073   13.347963    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901511    0.737727   13.336221    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396259    2.534864   14.138910    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611715    0.376740   14.142189    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069654    2.167832   14.967477    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285311   -0.011026   14.968072    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778945    1.833197   15.771477    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558566    4.027995   15.792692    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481162    1.433597   16.589265    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.276883    3.654604   16.587916    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206940    1.096898   17.465506    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984318    3.278518   17.571924    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.937015    0.701237   18.248729    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.698850    2.914526   18.364958    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565047    0.360079   19.063913    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.394356    2.597504   19.175095    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888332    4.403452   10.104370    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685087    6.579031   10.100504    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357424    6.277340   10.851372    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013541    5.862937   11.648287    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745734    5.515805   12.533742    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.491637    5.121211   13.331820    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195113    4.797100   14.143158    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646323    6.602331   14.972445    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873557    4.401368   14.980222    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368413    6.249437   15.779782    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097404    5.861165   16.588101    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.806244    5.521283   17.566937    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.506537    5.145003   18.255850    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135501    4.800959   19.038789    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.903628    6.967657   19.082257    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:35:05  -114.777104  -1.94
iter:   2 06:35:50  -132.653291  -1.52  -2.01
iter:   3 06:36:37  -114.360035  -2.06  -1.61
iter:   4 06:37:22  -112.327087  -2.62  -2.13
iter:   5 06:38:09  -112.201706  -3.23  -2.66
iter:   6 06:38:57  -112.197409c -3.98  -2.81
iter:   7 06:39:42  -112.175554c -4.41  -2.89
iter:   8 06:40:29  -112.166811c -4.12  -3.01
iter:   9 06:41:15  -112.163781c -4.69  -3.17
iter:  10 06:42:02  -112.160320c -4.99  -3.30
iter:  11 06:42:49  -112.161373c -5.19  -3.41
iter:  12 06:43:35  -112.160187c -5.33  -3.54
iter:  13 06:44:21  -112.160890c -5.47  -3.60
iter:  14 06:45:07  -112.160509c -6.00  -3.81
iter:  15 06:45:53  -112.160639c -5.91  -3.83
iter:  16 06:46:41  -112.160622c -6.10  -3.95
iter:  17 06:47:27  -112.159942c -6.35  -4.00c
iter:  18 06:48:13  -112.160166c -6.79  -4.11c
iter:  19 06:49:00  -112.159995c -6.59  -4.18c
iter:  20 06:49:46  -112.160041c -7.21  -4.30c
iter:  21 06:50:33  -112.160046c -7.10  -4.37c
iter:  22 06:51:21  -112.160081c -7.08  -4.39c
iter:  23 06:52:08  -112.160261c -7.30  -4.52c
iter:  24 06:52:54  -112.160121c -7.76c -4.67c

Converged after 24 iterations.

Dipole moment: (2.367078, 0.525439, -0.146567) |e|*Ang

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

Kinetic:       -196.805066
Potential:      +33.584358
External:        +0.000000
XC:             +54.654960
Entropy (-ST):   -2.074211
Local:           -2.557268
--------------------------
Free energy:   -113.197226
Extrapolated:  -112.160121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41165    1.44959
  0   288     -0.39902    1.39783
  0   289     -0.35715    1.20858
  0   290     -0.34475    1.14858

  1   287     -0.38470    1.33590
  1   288     -0.35805    1.21288
  1   289     -0.32922    1.07191
  1   290     -0.31969    1.02439


Fermi level: -0.31481

No gap

Forces in eV/Ang:
  0 Pd    0.02986   -0.01964   -0.06991
  1 Pd    0.04298   -0.01180   -0.01755
  2 Pd    0.01569    0.01216   -0.02162
  3 Pd   -0.00330    0.02697    0.00851
  4 Au    0.02736   -0.03734   -0.09219
  5 Pd    0.04064    0.00012   -0.01116
  6 Au   -0.01402   -0.00177    0.03489
  7 Pd    0.02856    0.02356    0.05270
  8 Pd   -0.04655    0.03313    0.01109
  9 Pd   -0.01387    0.00931    0.06383
 10 Pd   -0.05332    0.05339   -0.01914
 11 Pd   -0.03321    0.05548   -0.01687
 12 Pd    0.01894    0.01102    0.09703
 13 Pd   -0.03426    0.02684    0.03492
 14 Pd    0.02786   -0.01979    0.07011
 15 Pd    0.03127   -0.00793    0.02912
 16 Pd    0.01336    0.02660    0.00788
 17 Au    0.01923   -0.01522   -0.00242
 18 Pd   -0.01391   -0.01704    0.02036
 19 Au    0.01071    0.00913    0.01100
 20 Pd   -0.01167    0.00607   -0.02762
 21 Au    0.00222    0.03382   -0.02187
 22 Pd    0.00150    0.00362   -0.06744
 23 Au    0.03582    0.00925   -0.04075
 24 Pd   -0.04424   -0.01144   -0.00135
 25 Pd    0.00676   -0.00319    0.01838
 26 Pd    0.01824   -0.04213   -0.02479
 27 Pd   -0.00796   -0.01781    0.01391
 28 Pd   -0.01651   -0.00051    0.04007
 29 Au   -0.01942    0.01729   -0.05135
 30 Pd   -0.04211   -0.04359   -0.02949
 31 Pd    0.00670   -0.02860    0.04179
 32 Pd   -0.00908   -0.01618    0.06534
 33 Pd    0.05769   -0.03285   -0.03392
 34 Pd   -0.00789   -0.01526   -0.00853
 35 Au   -0.04156    0.00871    0.02458
 36 Pd   -0.00860   -0.01691   -0.04425
 37 Pd   -0.00631   -0.02083   -0.00236
 38 Au   -0.01090    0.02193    0.01430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365686    0.010634   10.210843    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.156860    2.134034   10.133926    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.540367    4.043222   10.866397    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815867    1.845392   10.884188    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.234711    3.644125   11.484339    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445746    1.459445   11.624971    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.959190    3.311823   12.536024    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144954    1.093184   12.554737    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705483    2.910258   13.348493    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900259    0.739219   13.342426    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392123    2.541285   14.131906    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609182    0.382879   14.137172    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071744    2.169006   14.978449    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281774   -0.009073   14.970782    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780498    1.832887   15.779178    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559359    4.026702   15.797332    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482874    1.436701   16.590225    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279078    3.650885   16.585425    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206602    1.095496   17.470401    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987216    3.279477   17.582346    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.938977    0.700301   18.244148    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.701466    2.917928   18.369546    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564451    0.361049   19.054509    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.399250    2.601272   19.176086    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884422    4.401935   10.107017    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689053    6.577145   10.105380    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356934    6.275280   10.845505    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005956    5.858476   11.646343    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742329    5.516521   12.539446    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.491718    5.121051   13.323209    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190149    4.792821   14.135287    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645625    6.598308   14.977545    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872660    4.399033   14.990825    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374009    6.245678   15.772676    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100133    5.857627   16.585074    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.803290    5.522180   17.579558    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.507207    5.142246   18.250068    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.130977    4.801597   19.034744    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.895859    6.971140   19.083990    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:54:02  -112.248458  -2.84
iter:   2 06:54:48  -112.705124  -3.15  -2.74
iter:   3 06:55:32  -112.240203  -3.48  -2.38
iter:   4 06:56:17  -112.178371  -4.20  -2.79
iter:   5 06:57:03  -112.175333c -4.70  -3.36
iter:   6 06:57:48  -112.175192c -5.10  -3.42
iter:   7 06:58:34  -112.173835c -5.05  -3.57
iter:   8 06:59:19  -112.174132c -5.62  -3.69
iter:   9 07:00:04  -112.173906c -5.76  -3.85
iter:  10 07:00:50  -112.174916c -5.93  -3.89
iter:  11 07:01:34  -112.174323c -6.38  -3.94
iter:  12 07:02:20  -112.174144c -6.39  -4.13c
iter:  13 07:03:06  -112.174216c -6.70  -4.29c
iter:  14 07:03:50  -112.173975c -6.81  -4.37c
iter:  15 07:04:36  -112.174021c -7.17  -4.48c
iter:  16 07:05:20  -112.173907c -7.23  -4.57c
iter:  17 07:06:06  -112.174010c -7.67c -4.55c

Converged after 17 iterations.

Dipole moment: (2.131707, 0.278052, -0.113879) |e|*Ang

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

Kinetic:       -197.166445
Potential:      +33.848627
External:        +0.000000
XC:             +54.725144
Entropy (-ST):   -2.069133
Local:           -2.546769
--------------------------
Free energy:   -113.208576
Extrapolated:  -112.174010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41558    1.45480
  0   288     -0.40161    1.39770
  0   289     -0.35834    1.20175
  0   290     -0.34862    1.15469

  1   287     -0.38676    1.33339
  1   288     -0.36022    1.21075
  1   289     -0.33171    1.07129
  1   290     -0.32222    1.02394


Fermi level: -0.31743

No gap

Forces in eV/Ang:
  0 Pd    0.01106   -0.00902   -0.04289
  1 Pd    0.01420   -0.00885   -0.02644
  2 Pd    0.00900   -0.00193   -0.01846
  3 Pd    0.01203    0.00206    0.03376
  4 Au    0.02625   -0.02915   -0.05755
  5 Pd    0.02831   -0.01171    0.00099
  6 Au    0.00723   -0.01180    0.02761
  7 Pd    0.01407   -0.00965    0.00500
  8 Pd   -0.04191    0.03349    0.00886
  9 Pd   -0.00666    0.00681    0.03419
 10 Pd   -0.03082    0.03007   -0.00053
 11 Pd   -0.01734    0.03129   -0.00980
 12 Pd    0.00948   -0.00232    0.05992
 13 Pd   -0.03614    0.01570    0.01919
 14 Pd    0.02818   -0.02110    0.03720
 15 Pd    0.02726    0.01181   -0.01099
 16 Pd    0.01143    0.00751   -0.00925
 17 Au    0.02218    0.00312   -0.00499
 18 Pd   -0.00424   -0.01563    0.01685
 19 Au   -0.01238   -0.00021    0.00698
 20 Pd   -0.01407   -0.00886   -0.01057
 21 Au    0.00146    0.02054   -0.01583
 22 Pd    0.00326   -0.00572   -0.04915
 23 Au    0.01456   -0.00431   -0.04143
 24 Pd   -0.02685   -0.00432    0.00754
 25 Pd   -0.00319    0.00324    0.02703
 26 Pd    0.01556   -0.01246   -0.02047
 27 Pd    0.02915    0.02109    0.00370
 28 Pd   -0.01886   -0.00663    0.02174
 29 Au   -0.02603    0.02010   -0.03152
 30 Pd   -0.02215   -0.01488   -0.00318
 31 Pd    0.00981   -0.02899    0.02750
 32 Pd   -0.01269   -0.00993    0.01890
 33 Pd    0.03663   -0.02737   -0.03259
 34 Pd   -0.02908   -0.00453    0.00473
 35 Au   -0.02443    0.01998    0.00907
 36 Pd   -0.01001    0.01131   -0.03890
 37 Pd    0.01562   -0.00078    0.00508
 38 Au   -0.00706    0.00703    0.01518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374952    0.009371   10.212501    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.168066    2.128085   10.136428    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.538913    4.045664   10.863083    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817032    1.849410   10.884383    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.233988    3.639345   11.460239    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447356    1.460356   11.617568    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.955198    3.313147   12.540765    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145772    1.097511   12.563296    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701949    2.913217   13.348986    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899096    0.740605   13.348193    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388279    2.547252   14.125397    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606829    0.388584   14.132511    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073686    2.170097   14.988646    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278486   -0.007258   14.973300    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781941    1.832600   15.786335    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560097    4.025501   15.801643    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484464    1.439586   16.591117    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.281118    3.647429   16.583111    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206287    1.094193   17.474950    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.989909    3.280368   17.592032    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.940801    0.699432   18.239890    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.703897    2.921089   18.373810    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563898    0.361949   19.045771    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.403798    2.604774   19.177007    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880789    4.400526   10.109476    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692739    6.575393   10.109911    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356478    6.273367   10.840053    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998908    5.854330   11.644537    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739165    5.517187   12.544747    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.491795    5.120901   13.315207    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185536    4.788844   14.127972    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.644977    6.594570   14.982284    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871826    4.396863   15.000679    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379209    6.242184   15.766072    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102670    5.854339   16.582262    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.800546    5.523013   17.591287    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.507830    5.139683   18.244696    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126774    4.802190   19.030985    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.888641    6.974376   19.085600    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:07:14  -112.331821  -2.90
iter:   2 07:08:00  -114.670081  -2.65  -2.57
iter:   3 07:08:46  -112.268244  -3.11  -2.03
iter:   4 07:09:31  -112.189324  -3.88  -2.85
iter:   5 07:10:18  -112.182693c -4.50  -3.32
iter:   6 07:11:04  -112.182261c -5.06  -3.42
iter:   7 07:11:48  -112.180510c -5.01  -3.57
iter:   8 07:12:34  -112.180687c -5.69  -3.70
iter:   9 07:13:18  -112.181401c -5.67  -3.85
iter:  10 07:14:04  -112.180523c -6.09  -3.94
iter:  11 07:14:50  -112.180850c -6.37  -3.91
iter:  12 07:15:35  -112.180833c -6.59  -4.16c
iter:  13 07:16:21  -112.180555c -6.49  -4.27c
iter:  14 07:17:06  -112.180655c -7.06  -4.52c
iter:  15 07:17:53  -112.180567c -7.32  -4.56c
iter:  16 07:18:39  -112.180664c -7.45c -4.64c

Converged after 16 iterations.

Dipole moment: (1.914847, 0.050569, -0.084572) |e|*Ang

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

Kinetic:       -197.532416
Potential:      +34.127485
External:        +0.000000
XC:             +54.803287
Entropy (-ST):   -2.064051
Local:           -2.546993
--------------------------
Free energy:   -113.212689
Extrapolated:  -112.180664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41950    1.45918
  0   288     -0.40452    1.39810
  0   289     -0.36006    1.19650
  0   290     -0.35282    1.16148

  1   287     -0.38919    1.33171
  1   288     -0.36266    1.20894
  1   289     -0.33431    1.07022
  1   290     -0.32473    1.02242


Fermi level: -0.32024

No gap

Forces in eV/Ang:
  0 Pd   -0.00235   -0.00243   -0.01899
  1 Pd   -0.01378   -0.00568   -0.03351
  2 Pd    0.00352   -0.01566   -0.01613
  3 Pd    0.02581   -0.01789    0.05727
  4 Au    0.03060   -0.02473   -0.02305
  5 Pd    0.02299   -0.02421    0.01783
  6 Au    0.02316   -0.02020    0.02165
  7 Pd   -0.00099   -0.03689   -0.03139
  8 Pd   -0.03874    0.03325    0.01315
  9 Pd   -0.00247    0.00717    0.01718
 10 Pd   -0.01309    0.00777    0.01396
 11 Pd   -0.00204    0.01361   -0.00404
 12 Pd    0.00226   -0.01696    0.03353
 13 Pd   -0.03826    0.00803    0.00624
 14 Pd    0.03056   -0.02276    0.01378
 15 Pd    0.02213    0.02732   -0.04363
 16 Pd    0.00835   -0.00775   -0.02333
 17 Au    0.02425    0.01867   -0.00676
 18 Pd    0.00447   -0.01472    0.01479
 19 Au   -0.03187   -0.01057    0.00270
 20 Pd   -0.01534   -0.01980    0.00324
 21 Au    0.00090    0.00599   -0.00959
 22 Pd    0.00298   -0.00871   -0.03658
 23 Au   -0.00460   -0.01751   -0.03857
 24 Pd   -0.01570    0.00533    0.01342
 25 Pd   -0.01792    0.01067    0.03311
 26 Pd    0.01984    0.01269   -0.01416
 27 Pd    0.06112    0.05559   -0.00365
 28 Pd   -0.02641   -0.00787    0.01166
 29 Au   -0.02989    0.02422   -0.01063
 30 Pd   -0.00740    0.00982    0.01841
 31 Pd    0.00980   -0.02909    0.01948
 32 Pd   -0.01365   -0.00335   -0.01495
 33 Pd    0.01963   -0.02101   -0.03325
 34 Pd   -0.04633    0.00548    0.01513
 35 Au   -0.00964    0.03031   -0.00780
 36 Pd   -0.01239    0.03406   -0.03576
 37 Pd    0.03433    0.01325    0.01210
 38 Au   -0.00207   -0.00220    0.01904

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.376578    0.008505   10.208842    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.169203    2.126475   10.132832    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.539585    4.044653   10.860697    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.819920    1.848595   10.890536    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.237737    3.635649   11.453472    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450781    1.458261   11.618252    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.955737    3.311188   12.544286    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146591    1.095449   12.562526    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696689    2.917939   13.350332    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898365    0.741660   13.351849    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385679    2.550763   14.124647    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605291    0.391308   14.130437    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074610    2.169035   14.995710    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273605   -0.005703   14.975001    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785765    1.830316   15.790965    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562750    4.027937   15.799206    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486003    1.440601   16.590101    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.284148    3.647939   16.582831    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205874    1.092442   17.477549    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987531    3.280113   17.593323    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.939430    0.697580   18.238994    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.704715    2.923112   18.372279    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564339    0.361488   19.039260    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.404595    2.603600   19.171397    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877625    4.400531   10.111081    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691711    6.576180   10.114417    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.358861    6.273296   10.837650    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.003732    5.858569   11.644623    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735664    5.516471   12.547455    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.489298    5.123332   13.311021    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182766    4.787891   14.126990    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645767    6.590263   14.986264    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870179    4.395851   15.003040    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382919    6.238728   15.760997    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098741    5.853884   16.583858    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.797908    5.525487   17.592153    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.506394    5.142039   18.239157    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.129649    4.803176   19.031607    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.887032    6.975077   19.088099    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:19:46  -112.376658  -3.23
iter:   2 07:20:32  -115.717818  -2.55  -2.53
iter:   3 07:21:17  -112.255403  -3.02  -1.94
iter:   4 07:22:03  -112.188113  -3.86  -2.88
iter:   5 07:22:48  -112.186363c -4.76  -3.51
iter:   6 07:23:35  -112.185599c -5.24  -3.59
iter:   7 07:24:20  -112.185253c -5.38  -3.72
iter:   8 07:25:05  -112.185526c -5.97  -3.87
iter:   9 07:25:51  -112.185429c -6.26  -4.02c
iter:  10 07:26:36  -112.185850c -6.15  -4.16c
iter:  11 07:27:23  -112.185412c -6.69  -4.15c
iter:  12 07:28:08  -112.185519c -6.86  -4.37c
iter:  13 07:28:54  -112.185459c -7.14  -4.43c
iter:  14 07:29:40  -112.185305c -7.13  -4.54c
iter:  15 07:30:26  -112.185339c -7.49c -4.68c

Converged after 15 iterations.

Dipole moment: (1.859993, -0.052631, -0.072321) |e|*Ang

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

Kinetic:       -197.389484
Potential:      +34.008931
External:        +0.000000
XC:             +54.785104
Entropy (-ST):   -2.063631
Local:           -2.558075
--------------------------
Free energy:   -113.217155
Extrapolated:  -112.185339

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41922    1.46124
  0   288     -0.40429    1.40049
  0   289     -0.35864    1.19354
  0   290     -0.35246    1.16360

  1   287     -0.38838    1.33166
  1   288     -0.36176    1.20848
  1   289     -0.33313    1.06835
  1   290     -0.32365    1.02105


Fermi level: -0.31944

No gap

Forces in eV/Ang:
  0 Pd   -0.00005   -0.00158   -0.01161
  1 Pd    0.00810   -0.00405   -0.01145
  2 Pd    0.00423   -0.01233   -0.00566
  3 Pd    0.00545   -0.00879    0.03655
  4 Au    0.01910    0.00677   -0.00115
  5 Pd    0.00743   -0.00084    0.01846
  6 Au   -0.01086   -0.01478    0.00136
  7 Pd   -0.00310   -0.00901   -0.00454
  8 Pd   -0.00085    0.01274    0.01905
  9 Pd   -0.00450   -0.00187    0.02260
 10 Pd    0.00738   -0.00511    0.00303
 11 Pd    0.00336    0.00788   -0.00568
 12 Pd   -0.00163   -0.02949   -0.00375
 13 Pd   -0.00839    0.00164    0.00493
 14 Pd    0.01155   -0.00840   -0.00210
 15 Pd    0.00669    0.00991   -0.03264
 16 Pd    0.00235   -0.00375   -0.02774
 17 Au    0.00217    0.01062   -0.00359
 18 Pd    0.00136   -0.01315    0.00796
 19 Au   -0.00294   -0.01523    0.00782
 20 Pd    0.00215   -0.00288    0.00205
 21 Au   -0.01243    0.00340   -0.01123
 22 Pd   -0.00306   -0.00417   -0.02005
 23 Au   -0.00423   -0.00193   -0.02624
 24 Pd   -0.00007   -0.00472    0.01829
 25 Pd   -0.00749    0.00283    0.02823
 26 Pd    0.01650    0.00014   -0.00407
 27 Pd    0.02317    0.01785    0.00815
 28 Pd   -0.01313    0.00077    0.01339
 29 Au   -0.01173    0.00952   -0.01963
 30 Pd    0.00880    0.00904   -0.00204
 31 Pd   -0.00643   -0.00331   -0.00231
 32 Pd   -0.01879    0.00354   -0.00309
 33 Pd   -0.00050    0.00419   -0.02267
 34 Pd   -0.01419    0.01151    0.00240
 35 Au   -0.01232    0.00429   -0.00579
 36 Pd    0.00960    0.01516   -0.01851
 37 Pd    0.00373    0.00821    0.01342
 38 Au   -0.00082    0.00183    0.02099

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.724    23.723   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     94.372    94.372   1.3% ||
Hamiltonian:                                15.781     0.082   0.0% |
 Atomic:                                     3.619     2.350   0.0% |
  XC Correction:                             1.269     1.269   0.0% |
 Calculate atomic Hamiltonians:              6.439     6.439   0.1% |
 Communicate:                                0.400     0.400   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 5.191     5.191   0.1% |
LCAO initialization:                        61.617     0.486   0.0% |
 LCAO eigensolver:                           5.600     0.001   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.418     0.418   0.0% |
  Orbital Layouts:                           0.381     0.381   0.0% |
  Potential matrix:                          4.695     4.695   0.1% |
  Sum over cells:                            0.042     0.042   0.0% |
 LCAO to grid:                              54.180    54.180   0.8% |
 Set positions (LCAO WFS):                   1.351     0.347   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.645     0.645   0.0% |
  ST tci:                                    0.274     0.274   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                0.562     0.562   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                6919.267   294.162   4.1% |-|
 Davidson:                                5779.043  1179.848  16.5% |------|
  Apply H:                                 584.875   573.473   8.0% |--|
   HMM T:                                   11.402    11.402   0.2% |
  Subspace diag:                           993.626     0.046   0.0% |
   calc_h_matrix:                          723.102   155.280   2.2% ||
    Apply H:                               567.821   556.034   7.8% |--|
     HMM T:                                 11.788    11.788   0.2% |
   diagonalize:                             22.567    22.567   0.3% |
   rotate_psi:                             247.912   247.912   3.5% ||
  calc. matrices:                         2118.471   973.789  13.6% |----|
   Apply H:                               1144.682  1122.969  15.7% |-----|
    HMM T:                                  21.713    21.713   0.3% |
  diagonalize:                             426.829   426.829   6.0% |-|
  rotate_psi:                              475.393   475.393   6.6% |--|
 Density:                                  498.601     0.009   0.0% |
  Atomic density matrices:                   1.710     1.710   0.0% |
  Mix:                                     184.391   184.391   2.6% ||
  Multipole moments:                         0.127     0.127   0.0% |
  Pseudo density:                          312.363   312.354   4.4% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              324.940     1.828   0.0% |
  Atomic:                                   59.488    32.057   0.4% |
   XC Correction:                           27.431    27.431   0.4% |
  Calculate atomic Hamiltonians:           144.468   144.468   2.0% ||
  Communicate:                               7.209     7.209   0.1% |
  Poisson:                                   1.018     1.018   0.0% |
  XC 3D grid:                              110.929   110.929   1.6% ||
 Orthonormalize:                            22.521     0.004   0.0% |
  calc_s_matrix:                             3.510     3.510   0.0% |
  inverse-cholesky:                          0.351     0.351   0.0% |
  projections:                              12.769    12.769   0.2% |
  rotate_psi_s:                              5.888     5.888   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      40.246    40.246   0.6% |
-------------------------------------------------------------------
Total:                                              7155.600 100.0%

Memory usage: 962.35 MiB
Date: Mon Mar 27 07:30:39 2023
