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

User:   lacmarco@node495.cluster
Date:   Mon Mar 27 02:18:05 2023
Arch:   x86_64
Pid:    30376
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: -8249978.888572

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: 178.46 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Pd    Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   PPd    Pd                   
              Au    Pd       Pd    Pd          
              Pd      Au     Pd                
        Au             Pd             Pd       
                AAu             Pd             
           Au                                  
                          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 Au     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 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 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 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 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 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 02:20:04  -140.409000
iter:   2 02:20:52  -135.359265  -1.28  -1.21
iter:   3 02:21:41  -138.385118  -1.56  -1.25
iter:   4 02:22:31  -128.809402  -1.44  -1.23
iter:   5 02:23:19  -120.818989  -0.75  -1.31
iter:   6 02:24:09  -116.177208  -1.32  -1.58
iter:   7 02:24:59  -112.238172  -1.98  -1.77
iter:   8 02:25:49  -110.178113  -1.93  -1.82
iter:   9 02:26:39  -110.110741  -2.45  -1.94
iter:  10 02:27:29  -109.023868  -2.32  -1.96
iter:  11 02:28:18  -108.960712  -3.07  -2.11
iter:  12 02:29:08  -108.711141  -2.94  -2.13
iter:  13 02:29:58  -108.688905c -2.89  -2.25
iter:  14 02:30:47  -108.722065c -2.94  -2.30
iter:  15 02:31:36  -108.523504c -3.56  -2.34
iter:  16 02:32:24  -108.512662c -3.62  -2.49
iter:  17 02:33:14  -108.469712c -3.63  -2.59
iter:  18 02:34:02  -108.462500c -3.94  -2.86
iter:  19 02:34:51  -108.467515c -4.45  -3.07
iter:  20 02:35:40  -108.461521c -4.96  -3.06
iter:  21 02:36:28  -108.461697c -4.78  -3.25
iter:  22 02:37:17  -108.463883c -5.34  -3.36
iter:  23 02:38:06  -108.459993c -5.24  -3.33
iter:  24 02:38:53  -108.460156c -5.70  -3.57
iter:  25 02:39:44  -108.459460c -5.88  -3.68
iter:  26 02:40:33  -108.459755c -6.48  -3.78
iter:  27 02:41:22  -108.459322c -6.18  -3.81
iter:  28 02:42:12  -108.459549c -6.41  -3.87
iter:  29 02:43:01  -108.459803c -6.84  -3.95
iter:  30 02:43:51  -108.459731c -6.69  -3.96
iter:  31 02:44:41  -108.460059c -6.56  -4.07c
iter:  32 02:45:30  -108.459909c -6.69  -4.12c
iter:  33 02:46:19  -108.459996c -7.11  -4.26c
iter:  34 02:47:09  -108.459710c -6.96  -4.38c
iter:  35 02:47:58  -108.459741c -7.87c -4.56c

Converged after 35 iterations.

Dipole moment: (-0.559302, -0.014910, 0.014845) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -177.421979
Potential:      +18.364862
External:        +0.000000
XC:             +54.349509
Entropy (-ST):   -2.108236
Local:           -2.698015
--------------------------
Free energy:   -109.513859
Extrapolated:  -108.459741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.47075    1.48810
  0   283     -0.44168    1.36981
  0   284     -0.39222    1.13996
  0   285     -0.36989    1.02926

  1   282     -0.42527    1.29692
  1   283     -0.40167    1.18594
  1   284     -0.39156    1.13674
  1   285     -0.35922    0.97588


Fermi level: -0.36404

No gap

Forces in eV/Ang:
  0 Pd    0.35190    0.02957    0.51388
  1 Pd    0.04966   -0.01811    0.36387
  2 Au    0.13070    0.21960   -0.71638
  3 Au   -0.30382    0.03602   -0.98224
  4 Pd    0.25762   -0.02621   -0.12658
  5 Au    0.54482   -0.23636   -0.67696
  6 Pd   -0.49845    0.26217   -0.15243
  7 Pd   -0.14681    0.03000   -0.08434
  8 Au    0.18530    0.19509    0.52340
  9 Au   -0.47053   -0.16822    0.42160
 10 Pd    0.27011    0.05740    0.35164
 11 Pd    0.29910   -0.21559    0.53452
 12 Pd   -0.33654   -0.15760   -0.13399
 13 Pd   -0.10394    0.13476    0.02005
 14 Pd    0.12461   -0.22724    0.23572
 15 Pd    0.22906    0.05851    0.17715
 16 Pd    0.08377   -0.01549    0.05483
 17 Pd   -0.08829   -0.00369    0.06004
 18 Pd   -0.05093   -0.08734    0.21221
 19 Au   -0.04366   -0.06602    0.82117
 20 Pd    0.04685   -0.21150   -0.06146
 21 Pd    0.19124   -0.11753   -0.03423
 22 Pd    0.01064    0.00710   -0.30760
 23 Pd   -0.14072    0.01308   -0.48243
 24 Pd   -0.19913    0.12410    0.16032
 25 Pd   -0.31467    0.01054   -0.15061
 26 Au    0.27115   -0.44201   -0.54981
 27 Pd    0.02766   -0.23299   -0.15166
 28 Pd   -0.30536    0.21983   -0.04180
 29 Pd    0.24046   -0.00614    0.43924
 30 Pd   -0.17094    0.03379   -0.07174
 31 Pd    0.03357    0.08939    0.14254
 32 Au   -0.06834    0.26611   -0.10562
 33 Pd    0.03526   -0.00807    0.02251
 34 Pd   -0.05636    0.31391    0.27986
 35 Pd    0.21196    0.13981    0.08720
 36 Pd    0.04468    0.00277   -0.13936
 37 Pd   -0.33824   -0.01134   -0.51873

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314839    0.002957   10.120402    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079447    2.196401   10.105401    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.600470    4.052015   10.816601    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.762186    1.835445   10.790015    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.305411    3.661066   11.694806    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.539298    1.441838   11.639769    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.922053    3.323535   12.511447    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162385    1.102106   12.518256    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.708513    2.950458   13.398255    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.848098    0.715916   13.388075    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409244    2.570320   14.200304    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617310    0.344810   14.218592    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.040827    2.182452   14.970967    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269255    0.013476   14.986370    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805028    1.809120   15.827163    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610306    4.035907   15.821306    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493194    1.463925   16.628299    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270820    3.663318   16.628820    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171973    1.090372   17.463262    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.967532    3.290716   17.524158    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899836    0.711588   18.255121    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709108    2.919196   18.257843    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588464    0.367079   19.049732    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368161    2.565888   19.032249    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.849401    4.408834   10.085046    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.632679    6.595690   10.053953    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.409348    6.184067   10.833258    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.077248    5.838599   11.692299    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736195    5.517513   12.522510    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508862    5.128548   13.389839    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.159971    4.766172   14.157966    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667503    6.603575   14.998619    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.862480    4.423035   14.973804    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385759    6.227460   15.805842    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.068846    5.893290   16.650802    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787926    5.509511   17.450761    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489284    5.129439   18.247331    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143241    4.761658   19.028619    ( 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 02:49:15  -130.595431  -1.02
iter:   2 02:50:05  -219.388696  -0.52  -1.52
iter:   3 02:50:56  -121.497955  -1.29  -1.18
iter:   4 02:51:45  -111.481304  -1.73  -1.74
iter:   5 02:52:36  -109.666607  -2.34  -2.05
iter:   6 02:53:28  -109.608331  -2.56  -2.22
iter:   7 02:54:18  -109.398629c -2.77  -2.19
iter:   8 02:55:07  -109.046193  -3.32  -2.28
iter:   9 02:55:58  -108.934953  -3.51  -2.46
iter:  10 02:56:48  -108.901198c -3.43  -2.62
iter:  11 02:57:39  -108.896788c -4.03  -2.81
iter:  12 02:58:29  -108.894556c -4.55  -2.89
iter:  13 02:59:19  -108.890573c -4.57  -2.88
iter:  14 03:00:10  -108.883772c -4.26  -2.99
iter:  15 03:00:59  -108.885013c -4.72  -3.18
iter:  16 03:01:51  -108.884556c -4.93  -3.27
iter:  17 03:02:40  -108.883270c -5.05  -3.36
iter:  18 03:03:31  -108.882536c -5.23  -3.53
iter:  19 03:04:21  -108.886317c -5.29  -3.61
iter:  20 03:05:11  -108.882723c -5.76  -3.47
iter:  21 03:06:05  -108.882792c -5.84  -3.85
iter:  22 03:06:54  -108.882668c -6.24  -3.97
iter:  23 03:07:45  -108.882502c -6.41  -3.99
iter:  24 03:08:36  -108.882329c -6.63  -4.10c
iter:  25 03:09:26  -108.882758c -6.84  -4.19c
iter:  26 03:10:18  -108.882315c -6.74  -4.07c
iter:  27 03:11:09  -108.882503c -6.94  -4.33c
iter:  28 03:11:59  -108.882554c -7.03  -4.47c
iter:  29 03:12:50  -108.882550c -7.42c -4.47c

Converged after 29 iterations.

Dipole moment: (-1.132299, -1.765204, 0.234285) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -187.004072
Potential:      +26.462571
External:        +0.000000
XC:             +55.418300
Entropy (-ST):   -2.113172
Local:           -2.702762
--------------------------
Free energy:   -109.939136
Extrapolated:  -108.882550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.47859    1.45969
  0   283     -0.45576    1.36511
  0   284     -0.40954    1.15052
  0   285     -0.38702    1.03906

  1   282     -0.43888    1.28984
  1   283     -0.40645    1.13539
  1   284     -0.40115    1.10926
  1   285     -0.37403    0.97413


Fermi level: -0.37921

No gap

Forces in eV/Ang:
  0 Pd    0.27977   -0.08094    0.10498
  1 Pd   -0.05726    0.01067    0.09029
  2 Au   -0.02531   -0.11430   -0.13229
  3 Au    0.16723   -0.05837   -0.08588
  4 Pd   -0.11780   -0.01455   -0.08414
  5 Au   -0.32298    0.15077   -0.19189
  6 Pd    0.07788   -0.05339    0.09102
  7 Pd   -0.06995    0.04068    0.11570
  8 Au    0.07586   -0.21156   -0.30092
  9 Au    0.24130    0.07446   -0.21943
 10 Pd    0.00059   -0.02281   -0.01825
 11 Pd    0.04068    0.03814   -0.14066
 12 Pd   -0.01543    0.12103    0.17541
 13 Pd   -0.03548    0.01467    0.05453
 14 Pd   -0.07809    0.07873    0.14271
 15 Pd    0.00490    0.02892    0.17831
 16 Pd    0.06669    0.00391   -0.02071
 17 Pd    0.15315    0.00088   -0.07222
 18 Pd    0.03980   -0.02997    0.15337
 19 Au    0.08733   -0.01373    0.27345
 20 Pd    0.02227   -0.08762    0.04671
 21 Pd    0.02534   -0.03028   -0.00867
 22 Pd   -0.03015    0.03749   -0.11980
 23 Pd   -0.08191   -0.01635   -0.22505
 24 Pd   -0.08903    0.03312    0.04191
 25 Pd    0.04281    0.03149   -0.00793
 26 Au    0.03245    0.15352   -0.18178
 27 Pd   -0.14238   -0.01942   -0.02738
 28 Pd   -0.02778   -0.06622   -0.03709
 29 Pd    0.04173    0.00339   -0.07851
 30 Pd    0.03512    0.00126    0.10613
 31 Pd   -0.06510   -0.01678    0.17027
 32 Au   -0.19349   -0.03937    0.24390
 33 Pd    0.06452   -0.03918    0.07479
 34 Pd    0.12336    0.03805    0.10393
 35 Pd    0.04522   -0.02811    0.06101
 36 Pd   -0.03636    0.05012   -0.02248
 37 Pd   -0.28124    0.03517   -0.23119

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350504   -0.004934   10.140838    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074395    2.197179   10.121534    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.600246    4.044156   10.789577    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.774008    1.830025   10.762919    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.297889    3.659065   11.683697    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.515690    1.453191   11.607261    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.920965    3.322811   12.518120    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152381    1.106901   12.528760    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.719844    2.932007   13.376552    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.864563    0.720571   13.372988    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414294    2.569002   14.204897    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.627075    0.344804   14.213801    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.033003    2.192158   14.986778    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263636    0.017495   14.992425    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799189    1.813130   15.846394    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615047    4.040002   15.843166    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501694    1.464047   16.627153    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285155    3.663341   16.622399    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175181    1.085634   17.483170    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.975830    3.288065   17.567832    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903024    0.698547   18.258855    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715282    2.913869   18.256307    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585517    0.371119   19.031561    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357023    2.564426   18.999876    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.836442    4.414579   10.092377    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.631330    6.599167   10.050345    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.417739    6.191907   10.804153    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062916    5.832271   11.686643    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.727659    5.514671   12.517871    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517653    5.128788   13.389767    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160475    4.766927   14.167704    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661337    6.603477   15.019002    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.841047    4.423846   14.997279    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393136    6.223227   15.814054    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080665    5.903055   16.666806    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796555    5.509163   17.458732    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486319    5.134715   18.242414    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.107674    4.765115   18.994936    ( 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 03:14:06  -113.889052  -1.83
iter:   2 03:14:59  -144.086132  -1.24  -1.85
iter:   3 03:15:49  -113.022427  -1.86  -1.47
iter:   4 03:16:38  -109.456818  -2.35  -2.02
iter:   5 03:17:28  -109.108870  -3.06  -2.48
iter:   6 03:18:20  -109.019806  -3.22  -2.65
iter:   7 03:19:12  -109.042528c -4.09  -2.89
iter:   8 03:20:01  -109.004912c -4.56  -2.75
iter:   9 03:20:52  -109.000322c -4.16  -2.97
iter:  10 03:21:42  -108.994437c -4.47  -3.10
iter:  11 03:22:34  -108.993171c -5.14  -3.25
iter:  12 03:23:26  -108.992485c -4.94  -3.33
iter:  13 03:24:20  -108.994346c -5.05  -3.51
iter:  14 03:25:13  -108.992107c -5.47  -3.24
iter:  15 03:26:04  -108.991268c -5.65  -3.68
iter:  16 03:26:57  -108.991111c -6.04  -3.78
iter:  17 03:27:48  -108.991036c -5.88  -3.84
iter:  18 03:28:43  -108.991067c -6.08  -4.02c
iter:  19 03:29:35  -108.991149c -6.41  -4.18c
iter:  20 03:30:27  -108.990694c -6.55  -4.24c
iter:  21 03:31:21  -108.991019c -6.81  -4.07c
iter:  22 03:32:14  -108.990967c -7.38  -4.52c
iter:  23 03:33:08  -108.990944c -7.26  -4.62c
iter:  24 03:34:00  -108.990966c -7.44c -4.56c

Converged after 24 iterations.

Dipole moment: (-0.901563, -1.645568, 0.223352) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -189.061227
Potential:      +28.116310
External:        +0.000000
XC:             +55.697441
Entropy (-ST):   -2.106625
Local:           -2.690178
--------------------------
Free energy:   -110.044278
Extrapolated:  -108.990966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48411    1.44867
  0   283     -0.46381    1.36403
  0   284     -0.41418    1.13258
  0   285     -0.39518    1.03834

  1   282     -0.44564    1.28275
  1   283     -0.41251    1.12436
  1   284     -0.40727    1.09850
  1   285     -0.38089    0.96692


Fermi level: -0.38751

No gap

Forces in eV/Ang:
  0 Pd    0.09550   -0.02391    0.05231
  1 Pd   -0.00634    0.02470    0.05112
  2 Au   -0.01388    0.04516   -0.08564
  3 Au    0.02269   -0.00753   -0.10002
  4 Pd   -0.12302    0.01512   -0.03360
  5 Au   -0.05342    0.02432   -0.14033
  6 Pd    0.09348   -0.05995    0.11399
  7 Pd   -0.06376    0.02124    0.15057
  8 Au   -0.02277    0.02753   -0.03489
  9 Au    0.07540    0.00899   -0.02991
 10 Pd   -0.06932    0.01213   -0.07590
 11 Pd   -0.02376    0.03332   -0.11214
 12 Pd    0.11524   -0.01960    0.11720
 13 Pd    0.04240   -0.03309    0.03080
 14 Pd   -0.04440    0.06236   -0.04306
 15 Pd   -0.06851   -0.04297   -0.08269
 16 Pd    0.01058   -0.01283   -0.11874
 17 Pd    0.11502   -0.01210   -0.10150
 18 Pd    0.06593    0.01327    0.11438
 19 Au    0.05400   -0.01121    0.19426
 20 Pd    0.00635   -0.01341    0.08394
 21 Pd   -0.02886   -0.00672    0.03664
 22 Pd   -0.02655    0.04809   -0.02801
 23 Pd   -0.03351   -0.00072   -0.08366
 24 Pd   -0.04221   -0.04874    0.02222
 25 Pd    0.14674    0.00181    0.04362
 26 Au   -0.05331    0.02518   -0.11898
 27 Pd   -0.11826    0.05042    0.01535
 28 Pd    0.05595   -0.04955    0.08382
 29 Pd   -0.05620    0.00989   -0.09593
 30 Pd    0.01792    0.02022    0.02759
 31 Pd   -0.02388   -0.01697   -0.06540
 32 Au    0.05303   -0.11321    0.07854
 33 Pd    0.04859   -0.00203   -0.04694
 34 Pd    0.11923    0.01132    0.06735
 35 Pd   -0.01767   -0.05864    0.10054
 36 Pd   -0.06473    0.02999    0.03161
 37 Pd   -0.18231    0.04152   -0.06146

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.386432   -0.012284   10.164024    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071336    2.201137   10.140925    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599273    4.049066   10.756080    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.780570    1.826470   10.724689    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277911    3.660083   11.671763    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.500772    1.460400   11.563080    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929810    3.315871   12.537300    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136258    1.112837   12.556064    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.723927    2.928630   13.365201    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.879873    0.722703   13.364790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.408950    2.570711   14.199099    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.631292    0.347791   14.199486    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043246    2.192640   15.011269    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266200    0.015818   15.000352    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790689    1.822441   15.851911    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609279    4.036146   15.843475    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508413    1.462023   16.609142    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308998    3.661489   16.604360    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186297    1.084400   17.512606    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987801    3.284396   17.627216    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906051    0.687877   18.272860    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715878    2.909026   18.260739    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580104    0.380512   19.015159    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344954    2.563697   18.966175    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.821577    4.411314   10.100988    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.649837    6.601311   10.053672    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.416526    6.195508   10.766137    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.038010    5.834461   11.684645    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728873    5.507820   12.527784    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515914    5.130346   13.379399    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.161817    4.770689   14.176150    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654908    6.601710   15.020844    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.837507    4.409673   15.020096    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.404570    6.220688   15.811353    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104168    5.912716   16.687788    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.800287    5.501450   17.478813    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475449    5.141959   18.243367    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.058806    4.773042   18.963581    ( 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 03:35:20  -111.471324  -1.86
iter:   2 03:36:12  -130.714443  -1.53  -2.01
iter:   3 03:37:05  -111.206747  -2.07  -1.58
iter:   4 03:37:58  -109.236973  -2.63  -2.12
iter:   5 03:38:50  -109.117698  -3.31  -2.63
iter:   6 03:39:42  -109.092571c -3.75  -2.79
iter:   7 03:40:34  -109.088370c -4.30  -2.90
iter:   8 03:41:26  -109.084011c -3.98  -2.94
iter:   9 03:42:19  -109.076102c -4.76  -3.04
iter:  10 03:43:10  -109.070722c -4.99  -3.15
iter:  11 03:44:03  -109.070356c -5.04  -3.32
iter:  12 03:44:54  -109.069256c -4.98  -3.44
iter:  13 03:45:44  -109.068865c -5.58  -3.45
iter:  14 03:46:36  -109.068769c -5.65  -3.56
iter:  15 03:47:28  -109.070868c -5.56  -3.52
iter:  16 03:48:20  -109.068269c -5.71  -3.64
iter:  17 03:49:11  -109.068197c -6.05  -3.76
iter:  18 03:50:04  -109.068190c -6.56  -4.01c
iter:  19 03:50:56  -109.068386c -6.48  -4.04c
iter:  20 03:51:48  -109.068375c -6.86  -4.32c
iter:  21 03:52:40  -109.068498c -7.07  -4.40c
iter:  22 03:53:32  -109.068492c -7.25  -4.50c
iter:  23 03:54:23  -109.068526c -7.38  -4.61c
iter:  24 03:55:14  -109.068500c -7.46c -4.76c

Converged after 24 iterations.

Dipole moment: (-1.137496, -1.330541, 0.186201) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.587788
Potential:      +30.110724
External:        +0.000000
XC:             +56.133264
Entropy (-ST):   -2.088298
Local:           -2.680550
--------------------------
Free energy:   -110.112649
Extrapolated:  -109.068500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49662    1.44315
  0   283     -0.47727    1.36217
  0   284     -0.42399    1.11253
  0   285     -0.40541    1.02012

  1   282     -0.45918    1.28118
  1   283     -0.42659    1.12536
  1   284     -0.42047    1.09514
  1   285     -0.39375    0.96182


Fermi level: -0.40139

No gap

Forces in eV/Ang:
  0 Pd   -0.01967    0.00927    0.02166
  1 Pd    0.00056    0.01046    0.06614
  2 Au   -0.05148    0.02669   -0.03005
  3 Au   -0.01599    0.04128   -0.05091
  4 Pd   -0.02375    0.02116    0.02735
  5 Au    0.05905   -0.02857   -0.06932
  6 Pd   -0.00848   -0.00984    0.04334
  7 Pd    0.01342   -0.01115    0.06876
  8 Au   -0.03021    0.06163   -0.03502
  9 Au   -0.02793   -0.01280    0.01501
 10 Pd   -0.01796    0.03113   -0.07455
 11 Pd   -0.04763    0.01755   -0.09199
 12 Pd    0.07240   -0.07336    0.04380
 13 Pd    0.05073   -0.06490    0.04303
 14 Pd    0.00655   -0.04561   -0.03933
 15 Pd    0.00501   -0.00932   -0.08340
 16 Pd   -0.01955   -0.01261   -0.10079
 17 Pd   -0.00522   -0.01013   -0.06707
 18 Pd    0.06419    0.02509    0.04587
 19 Au   -0.02618    0.02048    0.10133
 20 Pd   -0.00894    0.01488    0.02287
 21 Pd   -0.03063    0.00606    0.02178
 22 Pd   -0.00869    0.03324    0.01137
 23 Pd    0.00434    0.02008    0.00389
 24 Pd    0.00295   -0.03326    0.05649
 25 Pd    0.08056    0.01812    0.07954
 26 Au   -0.02990   -0.00685   -0.06165
 27 Pd   -0.00288    0.01407    0.04463
 28 Pd    0.01855    0.00327    0.02748
 29 Pd   -0.03189    0.02208   -0.07780
 30 Pd    0.03470    0.00203   -0.04927
 31 Pd    0.02773   -0.03275   -0.03603
 32 Au    0.06952   -0.02567    0.04173
 33 Pd   -0.01993    0.00864   -0.07009
 34 Pd    0.07085   -0.01217    0.01024
 35 Pd   -0.02471   -0.03647    0.05981
 36 Pd   -0.09421   -0.02221   -0.03449
 37 Pd   -0.02938    0.03487    0.08190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.401478   -0.014761   10.177949    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069366    2.203713   10.159089    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.591740    4.051851   10.736822    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.782931    1.830044   10.701344    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268079    3.662754   11.669908    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.499473    1.461014   11.534390    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930198    3.312780   12.549514    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131789    1.113901   12.574752    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.723690    2.931612   13.351913    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.883737    0.722603   13.361060    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406639    2.575149   14.188577    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.628219    0.350896   14.182074    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053586    2.184979   15.027227    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272399    0.007384   15.009865    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788146    1.819123   15.852862    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610030    4.035089   15.837728    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509484    1.459816   16.590549    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317487    3.659647   16.589095    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198729    1.086364   17.531151    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.989030    3.285735   17.666909    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906342    0.683999   18.280239    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713398    2.907324   18.264389    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576863    0.388419   19.008085    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339804    2.565979   18.950267    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.815095    4.407465   10.112935    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664949    6.605301   10.064655    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.414362    6.197387   10.740865    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028125    5.835173   11.688939    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.729386    5.506018   12.532625    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513453    5.133882   13.366142    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.167126    4.772032   14.173710    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655718    6.596673   15.021731    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.840704    4.403139   15.037475    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406330    6.220189   15.803072    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122660    5.915881   16.698350    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.800020    5.494496   17.493961    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458891    5.141878   18.237339    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.033951    4.780688   18.958866    ( 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 03:56:33  -109.246097  -2.27
iter:   2 03:57:24  -109.436465  -2.97  -2.61
iter:   3 03:58:16  -109.343076c -3.25  -2.49
iter:   4 03:59:09  -109.117742  -3.75  -2.46
iter:   5 03:59:59  -109.102851c -4.28  -2.98
iter:   6 04:00:52  -109.099662c -4.49  -3.17
iter:   7 04:01:43  -109.098603c -4.74  -3.29
iter:   8 04:02:35  -109.098123c -5.05  -3.40
iter:   9 04:03:27  -109.097627c -5.12  -3.51
iter:  10 04:04:18  -109.100597c -5.24  -3.62
iter:  11 04:05:12  -109.097478c -5.75  -3.54
iter:  12 04:05:57  -109.097817c -5.92  -3.74
iter:  13 04:06:47  -109.097736c -5.83  -3.89
iter:  14 04:07:42  -109.097489c -6.14  -4.11c
iter:  15 04:08:33  -109.097465c -6.57  -4.24c
iter:  16 04:09:25  -109.097511c -6.77  -4.28c
iter:  17 04:10:17  -109.097192c -6.71  -4.29c
iter:  18 04:11:09  -109.097368c -7.16  -4.37c
iter:  19 04:12:00  -109.097325c -7.32  -4.53c
iter:  20 04:12:52  -109.097344c -7.47c -4.63c

Converged after 20 iterations.

Dipole moment: (-1.574068, -0.920512, 0.137022) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -192.963437
Potential:      +31.212552
External:        +0.000000
XC:             +56.365482
Entropy (-ST):   -2.076731
Local:           -2.673575
--------------------------
Free energy:   -110.135710
Extrapolated:  -109.097344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50423    1.44509
  0   283     -0.48504    1.36497
  0   284     -0.42913    1.10268
  0   285     -0.40832    0.99896

  1   282     -0.46660    1.28251
  1   283     -0.43629    1.13797
  1   284     -0.42620    1.08816
  1   285     -0.39861    0.95050


Fermi level: -0.40852

No gap

Forces in eV/Ang:
  0 Pd   -0.02887    0.00159    0.01206
  1 Pd   -0.01202   -0.00625    0.04755
  2 Au   -0.00769    0.00405    0.00533
  3 Au   -0.01302    0.02071   -0.00801
  4 Pd   -0.00077    0.01525    0.02736
  5 Au    0.07113   -0.02201   -0.01409
  6 Pd   -0.02049    0.00720    0.03738
  7 Pd    0.01289   -0.01876    0.01456
  8 Au   -0.02922    0.04196   -0.00574
  9 Au   -0.03445    0.01085    0.03290
 10 Pd    0.00864    0.00141   -0.05006
 11 Pd   -0.01017    0.01501   -0.05759
 12 Pd    0.01833   -0.04987    0.00885
 13 Pd    0.01028   -0.01900    0.02171
 14 Pd    0.03030   -0.03275   -0.03279
 15 Pd    0.00858   -0.02270   -0.08283
 16 Pd   -0.00969   -0.01645   -0.03783
 17 Pd   -0.02651    0.01535    0.00678
 18 Pd    0.01499    0.01846    0.00133
 19 Au   -0.05622    0.02762    0.03117
 20 Pd   -0.00526    0.01992   -0.00707
 21 Pd   -0.01927   -0.00344   -0.01573
 22 Pd    0.00625   -0.00994   -0.01350
 23 Pd    0.01472    0.02031    0.00573
 24 Pd    0.00034    0.01447    0.03888
 25 Pd   -0.01305    0.03114    0.04245
 26 Au    0.02049   -0.02014   -0.02065
 27 Pd    0.03590    0.01797    0.02749
 28 Pd   -0.00853    0.00831    0.02696
 29 Pd   -0.00442    0.01196   -0.05005
 30 Pd    0.01524    0.00472   -0.03047
 31 Pd    0.03565   -0.03914   -0.00557
 32 Au    0.06350   -0.03714    0.00249
 33 Pd    0.00416    0.00070   -0.04685
 34 Pd   -0.03228   -0.00598    0.01109
 35 Pd   -0.02586   -0.00478    0.02284
 36 Pd   -0.02398   -0.03070   -0.04606
 37 Pd    0.00519    0.03091    0.07128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.404857   -0.016166   10.184479    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066583    2.203681   10.171213    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588649    4.051994   10.730895    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.783647    1.832991   10.693029    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263858    3.665344   11.672031    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.505073    1.459938   11.522699    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928637    3.312252   12.558978    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131350    1.112165   12.583063    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.720496    2.935752   13.344574    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882915    0.724919   13.362150    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407083    2.576169   14.178879    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.626609    0.354184   14.168225    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058688    2.177666   15.034660    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274967    0.002921   15.015815    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790634    1.815007   15.850164    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611207    4.031901   15.826854    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509271    1.457038   16.580329    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318110    3.661280   16.585224    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204388    1.089016   17.538011    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.982876    3.289584   17.684731    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906000    0.684659   18.281880    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710430    2.906027   18.263126    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576501    0.389539   19.002949    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339462    2.569093   18.944169    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.812330    4.408778   10.121660    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667691    6.610865   10.073036    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.416915    6.196813   10.729329    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028557    5.837711   11.693377    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728147    5.505818   12.537364    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512609    5.136414   13.355048    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170860    4.773109   14.170329    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659921    6.589917   15.022932    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.848072    4.395667   15.045000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.408304    6.219695   15.795430    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.124466    5.916413   16.703940    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796951    5.491698   17.501783    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451099    5.138386   18.229475    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.024664    4.787278   18.964329    ( 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 04:14:08  -109.266658  -2.76
iter:   2 04:14:59  -111.883428  -2.65  -2.56
iter:   3 04:15:50  -109.139200  -3.05  -2.01
iter:   4 04:16:42  -109.114051  -3.86  -3.01
iter:   5 04:17:33  -109.111041c -4.74  -3.18
iter:   6 04:18:24  -109.109694c -4.98  -3.33
iter:   7 04:19:15  -109.109001c -5.05  -3.48
iter:   8 04:20:06  -109.108924c -5.46  -3.57
iter:   9 04:20:57  -109.108668c -5.70  -3.78
iter:  10 04:21:49  -109.109139c -5.79  -3.90
iter:  11 04:22:39  -109.108753c -6.20  -3.93
iter:  12 04:23:30  -109.108598c -6.25  -4.10c
iter:  13 04:24:21  -109.108667c -6.57  -4.33c
iter:  14 04:25:12  -109.108396c -6.77  -4.31c
iter:  15 04:26:03  -109.108443c -7.12  -4.44c
iter:  16 04:26:54  -109.108443c -7.36  -4.54c
iter:  17 04:27:45  -109.108429c -7.39  -4.61c
iter:  18 04:28:36  -109.108505c -7.56c -4.64c

Converged after 18 iterations.

Dipole moment: (-1.684261, -0.668350, 0.107137) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.142360
Potential:      +31.342203
External:        +0.000000
XC:             +56.401988
Entropy (-ST):   -2.071713
Local:           -2.674478
--------------------------
Free energy:   -110.144362
Extrapolated:  -109.108505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50813    1.45025
  0   283     -0.48763    1.36486
  0   284     -0.43031    1.09560
  0   285     -0.40895    0.98912

  1   282     -0.46915    1.28222
  1   283     -0.44090    1.14777
  1   284     -0.42798    1.08407
  1   285     -0.39957    0.94226


Fermi level: -0.41113

No gap

Forces in eV/Ang:
  0 Pd   -0.01952   -0.01091   -0.01685
  1 Pd   -0.00411    0.00312    0.02414
  2 Au    0.01209    0.01364    0.00367
  3 Au   -0.00493   -0.00016    0.00777
  4 Pd    0.02269    0.01523    0.00624
  5 Au    0.02434    0.00055    0.00264
  6 Pd   -0.02599    0.01107    0.00940
  7 Pd    0.01299   -0.00992    0.00117
  8 Au    0.00069    0.00799   -0.01464
  9 Au   -0.01726   -0.00107    0.02089
 10 Pd    0.01896   -0.00201   -0.00394
 11 Pd    0.01027    0.00310   -0.02236
 12 Pd   -0.02156   -0.00998    0.01620
 13 Pd   -0.00194   -0.00906    0.02108
 14 Pd    0.01951   -0.02396   -0.00103
 15 Pd    0.02365   -0.01746   -0.03449
 16 Pd    0.00694    0.00152   -0.00078
 17 Pd   -0.01881    0.00727    0.01105
 18 Pd   -0.01575   -0.00338   -0.01634
 19 Au   -0.03489    0.01613   -0.00449
 20 Pd   -0.00030    0.01175   -0.02007
 21 Pd   -0.01140   -0.00721   -0.03397
 22 Pd   -0.00096   -0.00710   -0.01568
 23 Pd    0.00139    0.00557    0.00104
 24 Pd    0.00027    0.00923    0.02146
 25 Pd   -0.01536    0.00837    0.02025
 26 Au    0.02001   -0.01129   -0.01256
 27 Pd    0.02511    0.00081    0.01389
 28 Pd   -0.00636    0.01375    0.02146
 29 Pd    0.01486    0.01222   -0.02503
 30 Pd    0.00365    0.00285    0.00877
 31 Pd    0.01965   -0.02177    0.01426
 32 Au   -0.00276   -0.00694    0.01715
 33 Pd    0.00441   -0.00376   -0.03230
 34 Pd   -0.02932   -0.01155   -0.00774
 35 Pd   -0.01994    0.00743   -0.00407
 36 Pd    0.00695   -0.01656   -0.04553
 37 Pd    0.00212    0.02492    0.05313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.403564   -0.018360   10.184254    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.065029    2.204356   10.179069    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588900    4.054128   10.729158    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.783544    1.834026   10.691182    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264979    3.668560   11.673556    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.509677    1.459960   11.518461    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924990    3.313200   12.564123    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132949    1.110260   12.587082    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.719421    2.938241   13.338995    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.880867    0.725551   13.364914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409473    2.576435   14.174389    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.627091    0.356029   14.159199    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058163    2.173687   15.040440    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276014   -0.000449   15.021246    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793889    1.810360   15.848942    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.614751    4.028224   15.817927    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510198    1.456328   16.575859    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316253    3.662670   16.584554    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204630    1.089523   17.538647    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976152    3.293201   17.691052    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905827    0.686563   18.280035    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707489    2.904613   18.258098    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576005    0.389389   18.999060    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339365    2.570940   18.942035    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.811351    4.410030   10.127942    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667738    6.613911   10.079358    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.420062    6.195533   10.723013    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031598    5.838912   11.697166    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.727306    5.507408   12.542367    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514048    5.139193   13.346777    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173000    4.773913   14.170558    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664026    6.584352   15.025110    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.850195    4.391694   15.050931    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409619    6.218993   15.787818    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122075    5.914738   16.704830    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792858    5.491320   17.504430    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.448678    5.134964   18.220328    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.020927    4.793382   18.973977    ( 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 04:29:53  -109.202484  -3.06
iter:   2 04:30:45  -110.429648  -2.96  -2.71
iter:   3 04:31:37  -109.127457  -3.29  -2.15
iter:   4 04:32:28  -109.117678  -4.40  -3.04
iter:   5 04:33:20  -109.114098c -5.05  -3.34
iter:   6 04:34:12  -109.113753c -5.38  -3.48
iter:   7 04:35:05  -109.113609c -5.43  -3.62
iter:   8 04:35:57  -109.113749c -5.58  -3.81
iter:   9 04:36:50  -109.113770c -6.14  -3.96
iter:  10 04:37:44  -109.113119c -6.05  -4.03c
iter:  11 04:38:37  -109.113468c -6.24  -3.89
iter:  12 04:39:29  -109.113370c -6.79  -4.27c
iter:  13 04:40:21  -109.113299c -6.97  -4.38c
iter:  14 04:41:13  -109.113314c -7.11  -4.50c
iter:  15 04:42:06  -109.113306c -7.18  -4.66c
iter:  16 04:42:58  -109.113354c -7.52c -4.78c

Converged after 16 iterations.

Dipole moment: (-1.786264, -0.460904, 0.083185) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -192.942563
Potential:      +31.180091
External:        +0.000000
XC:             +56.365716
Entropy (-ST):   -2.070277
Local:           -2.681461
--------------------------
Free energy:   -110.148493
Extrapolated:  -109.113354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50912    1.45574
  0   283     -0.48671    1.36263
  0   284     -0.42877    1.08995
  0   285     -0.40780    0.98532

  1   282     -0.46832    1.28021
  1   283     -0.44146    1.15243
  1   284     -0.42736    1.08296
  1   285     -0.39777    0.93526


Fermi level: -0.41073

No gap

Forces in eV/Ang:
  0 Pd   -0.00136   -0.00847   -0.00834
  1 Pd   -0.00391    0.00092    0.00789
  2 Au    0.01232    0.00224    0.00521
  3 Au    0.00734   -0.00382    0.02097
  4 Pd    0.01618    0.00341   -0.00282
  5 Au    0.00063    0.01596    0.00773
  6 Pd   -0.00283    0.00291    0.01515
  7 Pd   -0.00495   -0.00336   -0.00601
  8 Au    0.00682   -0.00762   -0.00914
  9 Au    0.00467    0.00975    0.01208
 10 Pd    0.01123   -0.00427    0.00182
 11 Pd    0.01885    0.00470   -0.00249
 12 Pd   -0.01497    0.00288    0.01157
 13 Pd   -0.00400    0.00015    0.00552
 14 Pd    0.00267   -0.00211   -0.00901
 15 Pd    0.00634   -0.00691   -0.01423
 16 Pd    0.00919    0.00066    0.00836
 17 Pd   -0.00052    0.00813    0.02621
 18 Pd   -0.02004   -0.01352   -0.00825
 19 Au   -0.01818    0.00162   -0.00847
 20 Pd   -0.00591   -0.00188   -0.01650
 21 Pd   -0.00508    0.00039   -0.03247
 22 Pd   -0.00697   -0.00226   -0.01982
 23 Pd   -0.00677   -0.00112   -0.00254
 24 Pd    0.00622    0.00384    0.01729
 25 Pd   -0.01764   -0.00081    0.00823
 26 Au    0.01911    0.00931   -0.00873
 27 Pd    0.01147    0.00542    0.00233
 28 Pd   -0.00298   -0.00298    0.02041
 29 Pd    0.01762   -0.00152   -0.00873
 30 Pd   -0.00645    0.00072    0.01530
 31 Pd    0.00121   -0.00927    0.01514
 32 Au   -0.01385   -0.01136    0.00803
 33 Pd    0.00693    0.00049   -0.01391
 34 Pd   -0.02851   -0.00814    0.00380
 35 Pd   -0.00099    0.00788   -0.01058
 36 Pd    0.01184    0.00022   -0.03709
 37 Pd   -0.00596    0.01246    0.01487

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.604    20.603   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    115.420   115.420   1.3% ||
Hamiltonian:                                18.049     0.087   0.0% |
 Atomic:                                     3.253     2.110   0.0% |
  XC Correction:                             1.143     1.143   0.0% |
 Calculate atomic Hamiltonians:              9.054     9.054   0.1% |
 Communicate:                                0.226     0.226   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 5.360     5.360   0.1% |
LCAO initialization:                        62.324     0.410   0.0% |
 LCAO eigensolver:                           5.384     0.001   0.0% |
  Calculate projections:                     0.047     0.047   0.0% |
  DenseAtomicCorrection:                     0.047     0.047   0.0% |
  Distribute overlap matrix:                 0.393     0.393   0.0% |
  Orbital Layouts:                           0.280     0.280   0.0% |
  Potential matrix:                          4.577     4.577   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              55.154    55.154   0.6% |
 Set positions (LCAO WFS):                   1.377     0.319   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.672     0.672   0.0% |
  ST tci:                                    0.298     0.298   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                0.485     0.485   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                8451.380    89.182   1.0% |
 Davidson:                                7396.262  1486.876  17.1% |------|
  Apply H:                                 646.685   633.621   7.3% |--|
   HMM T:                                   13.064    13.064   0.1% |
  Subspace diag:                          1254.454     0.050   0.0% |
   calc_h_matrix:                          893.868   220.742   2.5% ||
    Apply H:                               673.125   658.187   7.6% |--|
     HMM T:                                 14.938    14.938   0.2% |
   diagonalize:                             22.878    22.878   0.3% |
   rotate_psi:                             337.659   337.659   3.9% |-|
  calc. matrices:                         2753.663  1430.186  16.4% |------|
   Apply H:                               1323.477  1296.430  14.9% |-----|
    HMM T:                                  27.047    27.047   0.3% |
  diagonalize:                             588.760   588.760   6.8% |--|
  rotate_psi:                              665.823   665.823   7.6% |--|
 Density:                                  540.816     0.010   0.0% |
  Atomic density matrices:                   1.831     1.831   0.0% |
  Mix:                                     213.257   213.257   2.4% ||
  Multipole moments:                         0.161     0.161   0.0% |
  Pseudo density:                          325.557   325.548   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              397.783     2.282   0.0% |
  Atomic:                                   78.398    50.808   0.6% |
   XC Correction:                           27.591    27.591   0.3% |
  Calculate atomic Hamiltonians:           190.188   190.188   2.2% ||
  Communicate:                               3.280     3.280   0.0% |
  Poisson:                                   1.543     1.543   0.0% |
  XC 3D grid:                              122.091   122.091   1.4% ||
 Orthonormalize:                            27.338     0.004   0.0% |
  calc_s_matrix:                             4.756     4.756   0.1% |
  inverse-cholesky:                          0.447     0.447   0.0% |
  projections:                              14.842    14.842   0.2% |
  rotate_psi_s:                              7.290     7.290   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      42.656    42.656   0.5% |
-------------------------------------------------------------------
Total:                                              8710.956 100.0%

Memory usage: 897.03 MiB
Date: Mon Mar 27 04:43:16 2023
