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

User:   lacmarco@node418.cluster
Date:   Mon Mar 27 03:05:08 2023
Arch:   x86_64
Pid:    965
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: 172.25 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             Au    Pd          
              Pd      Au     Pd                
        Pd             Pd             Au       
                PAu             Pd             
           Pd             Pd                   
                   PPd    Pd                   
              Pd    Au       Pd    Pd          
              Pd      Pd     Pd                
        Pd             Au             Pd       
                PAu             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 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 Au     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 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 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 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 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 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Au     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 03:07:06  -138.756965
iter:   2 03:07:52  -131.406559  -1.33  -1.21
iter:   3 03:08:39  -144.514388  -1.43  -1.26
iter:   4 03:09:26  -125.326922  -1.41  -1.21
iter:   5 03:10:13  -116.063999  -0.66  -1.33
iter:   6 03:11:00  -112.381302  -1.67  -1.71
iter:   7 03:11:48  -110.278775  -2.22  -1.82
iter:   8 03:12:35  -110.539596  -2.01  -1.84
iter:   9 03:13:23  -108.868607  -2.55  -1.87
iter:  10 03:14:11  -108.263204  -2.47  -1.94
iter:  11 03:14:58  -108.169527  -2.42  -2.02
iter:  12 03:15:48  -107.976851  -2.87  -2.16
iter:  13 03:16:36  -108.016270c -3.33  -2.27
iter:  14 03:17:24  -107.899993c -3.09  -2.29
iter:  15 03:18:13  -107.901980c -3.37  -2.41
iter:  16 03:19:03  -107.720014c -3.21  -2.40
iter:  17 03:19:52  -107.696704c -3.93  -2.73
iter:  18 03:20:41  -107.686168c -3.93  -2.83
iter:  19 03:21:29  -107.684130c -4.30  -3.01
iter:  20 03:22:19  -107.684034c -4.74  -3.06
iter:  21 03:23:08  -107.687245c -4.53  -3.14
iter:  22 03:23:57  -107.683058c -5.13  -3.18
iter:  23 03:24:46  -107.684015c -5.37  -3.44
iter:  24 03:25:35  -107.682949c -5.63  -3.50
iter:  25 03:26:24  -107.682745c -5.77  -3.62
iter:  26 03:27:13  -107.682774c -5.88  -3.79
iter:  27 03:28:02  -107.682885c -5.98  -3.91
iter:  28 03:28:51  -107.683040c -6.71  -3.91
iter:  29 03:29:41  -107.682936c -6.77  -3.95
iter:  30 03:30:31  -107.683075c -7.03  -4.03c
iter:  31 03:31:20  -107.683068c -6.88  -4.06c
iter:  32 03:32:09  -107.683080c -6.80  -4.10c
iter:  33 03:32:58  -107.683135c -6.76  -4.16c
iter:  34 03:33:47  -107.683210c -6.57  -4.23c
iter:  35 03:34:36  -107.683172c -6.78  -3.89
iter:  36 03:35:26  -107.683128c -7.61c -4.50c

Converged after 36 iterations.

Dipole moment: (0.761130, 1.240898, -0.153446) |e|*Ang

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

Kinetic:       -170.825150
Potential:      +14.725268
External:        +0.000000
XC:             +52.177071
Entropy (-ST):   -2.048813
Local:           -2.735911
--------------------------
Free energy:   -108.707534
Extrapolated:  -107.683128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.46366    1.44634
  0   283     -0.42753    1.29079
  0   284     -0.40922    1.20496
  0   285     -0.37897    1.05657

  1   282     -0.44418    1.36506
  1   283     -0.42424    1.27570
  1   284     -0.38970    1.10987
  1   285     -0.36834    1.00353


Fermi level: -0.36764

No gap

Forces in eV/Ang:
  0 Pd    0.27822   -0.06038    0.36090
  1 Pd    0.19969    0.06114    0.32419
  2 Pd   -0.03829    0.18992    0.04984
  3 Pd   -0.11824    0.12442    0.04257
  4 Pd   -0.00887    0.27884   -0.27158
  5 Au   -0.26968    0.02028   -0.69700
  6 Pd    0.03249    0.12706   -0.03012
  7 Au    0.18506    0.09188   -0.28482
  8 Pd   -0.07017    0.04481    0.11490
  9 Pd    0.20234    0.03907   -0.06648
 10 Pd   -0.10702    0.33083   -0.03687
 11 Pd   -0.21664   -0.06547   -0.19037
 12 Pd    0.22627    0.24958   -0.10976
 13 Au   -0.02398   -0.11074   -0.17727
 14 Pd   -0.16583    0.33039   -0.14501
 15 Pd   -0.28869   -0.13457   -0.11982
 16 Au   -0.13986    0.32817    0.17326
 17 Au    0.13730   -0.23956    0.22481
 18 Pd    0.32259    0.10767    0.56833
 19 Pd    0.28490   -0.12236    0.33895
 20 Pd   -0.07513    0.09033    0.13336
 21 Pd   -0.10851    0.01716   -0.00843
 22 Pd   -0.07617    0.10178    0.11866
 23 Pd   -0.13434    0.05963   -0.15857
 24 Pd   -0.02953   -0.05710    0.27719
 25 Pd    0.06495   -0.08532    0.05191
 26 Pd   -0.17602   -0.09456    0.05121
 27 Pd   -0.21363   -0.45844   -0.34677
 28 Pd    0.09878   -0.31571   -0.18207
 29 Pd    0.07903   -0.13033   -0.27461
 30 Pd    0.00622   -0.22500   -0.47437
 31 Au    0.02390    0.00605    0.02438
 32 Pd    0.05479   -0.36370   -0.12070
 33 Au   -0.25148    0.06418   -0.04161
 34 Au    0.52778   -0.01503    0.82681
 35 Pd    0.14987   -0.11852    0.17553
 36 Pd   -0.13879    0.00894    0.16712
 37 Pd   -0.21971   -0.07556   -0.30102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307470   -0.006038   10.105104    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094450    2.204326   10.101433    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583571    4.049048   10.893223    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780743    1.844285   10.892497    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278762    3.691571   11.680307    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.457849    1.467503   11.637765    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975147    3.310024   12.523678    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.195572    1.108294   12.498208    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682966    2.935431   13.357405    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915385    0.736644   13.339267    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371531    2.597664   14.161453    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565736    0.359822   14.146103    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.097109    2.223170   14.973390    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277251   -0.011074   14.966638    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775984    1.864883   15.789089    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558531    4.016598   15.791608    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.470830    1.498292   16.640142    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.293379    3.639731   16.645297    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209324    1.109873   17.498874    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000387    3.285082   17.475936    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887638    0.741770   18.274602    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679133    2.932666   18.260423    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579783    0.376547   19.092358    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368799    2.570543   19.064634    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866361    4.390714   10.096733    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670642    6.586104   10.074205    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364631    6.218811   10.893360    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.053119    5.816054   11.672788    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776608    5.463959   12.508483    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492719    5.116128   13.318454    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177688    4.740293   14.117703    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.666537    6.595241   14.986803    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874793    4.360054   14.972295    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.357085    6.234686   15.799429    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.127259    5.860396   16.705497    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781718    5.483678   17.459594    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470937    5.130055   18.277979    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.155094    4.755237   19.050389    ( 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 03:36:39  -119.775638  -1.23
iter:   2 03:37:29  -173.478442  -0.90  -1.67
iter:   3 03:38:19  -114.486079  -1.55  -1.29
iter:   4 03:39:08  -109.453838  -2.03  -1.89
iter:   5 03:39:57  -108.470980  -2.57  -2.15
iter:   6 03:40:47  -108.523710  -2.87  -2.33
iter:   7 03:41:44  -108.087684  -2.99  -2.29
iter:   8 03:42:34  -108.048461  -3.78  -2.61
iter:   9 03:43:25  -108.028332c -3.68  -2.69
iter:  10 03:44:15  -108.012366c -3.89  -2.78
iter:  11 03:45:05  -108.009490c -4.45  -2.92
iter:  12 03:45:54  -108.016747c -4.30  -2.99
iter:  13 03:46:43  -108.008064c -4.75  -2.96
iter:  14 03:47:33  -108.002933c -4.50  -3.10
iter:  15 03:48:22  -108.002619c -5.03  -3.30
iter:  16 03:49:12  -108.001587c -5.30  -3.42
iter:  17 03:50:02  -108.001394c -5.12  -3.52
iter:  18 03:50:52  -108.000954c -5.52  -3.70
iter:  19 03:51:42  -108.001157c -5.80  -3.83
iter:  20 03:52:32  -108.000723c -6.09  -3.79
iter:  21 03:53:21  -108.000747c -6.27  -3.94
iter:  22 03:54:11  -108.000684c -6.40  -4.04c
iter:  23 03:55:01  -108.000648c -6.61  -4.19c
iter:  24 03:55:52  -108.000725c -6.89  -4.24c
iter:  25 03:56:53  -108.000733c -6.84  -4.33c
iter:  26 03:57:56  -108.000795c -6.87  -4.48c
iter:  27 03:58:45  -108.000768c -7.46c -4.71c

Converged after 27 iterations.

Dipole moment: (0.166580, 1.946669, -0.241459) |e|*Ang

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

Kinetic:       -175.816543
Potential:      +18.687589
External:        +0.000000
XC:             +52.902907
Entropy (-ST):   -2.051278
Local:           -2.749081
--------------------------
Free energy:   -109.026407
Extrapolated:  -108.000768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.47197    1.44366
  0   283     -0.43368    1.27779
  0   284     -0.42286    1.22719
  0   285     -0.38471    1.04043

  1   282     -0.44895    1.34667
  1   283     -0.42238    1.22489
  1   284     -0.39312    1.08230
  1   285     -0.37409    0.98736


Fermi level: -0.37662

No gap

Forces in eV/Ang:
  0 Pd    0.20195   -0.08954    0.15358
  1 Pd    0.14589    0.07407    0.08827
  2 Pd   -0.01305    0.03139   -0.06188
  3 Pd   -0.05749    0.06611    0.01100
  4 Pd   -0.09599   -0.04272   -0.28171
  5 Au   -0.03756   -0.00159   -0.30791
  6 Pd    0.02221   -0.00161    0.02646
  7 Au   -0.14149    0.03200    0.14617
  8 Pd    0.06923   -0.06452   -0.07035
  9 Pd   -0.00126   -0.01284   -0.00677
 10 Pd   -0.02439   -0.04952   -0.12361
 11 Pd    0.07439    0.03879   -0.06405
 12 Pd   -0.05706   -0.03619   -0.01765
 13 Au   -0.09121    0.02673    0.03390
 14 Pd   -0.05397   -0.03143   -0.00275
 15 Pd   -0.01482    0.07822   -0.03173
 16 Au    0.01469   -0.24871   -0.07970
 17 Au    0.14875    0.12558   -0.16008
 18 Pd    0.14268   -0.00475    0.25785
 19 Pd    0.14671   -0.06469    0.25109
 20 Pd    0.01444    0.02063    0.12870
 21 Pd   -0.08862    0.01987    0.09979
 22 Pd   -0.09463    0.04050    0.03524
 23 Pd   -0.13463    0.02482    0.06143
 24 Pd    0.00674   -0.05388    0.04811
 25 Pd    0.10694   -0.06586   -0.01517
 26 Pd   -0.09251    0.01086   -0.10211
 27 Pd   -0.10672   -0.00546   -0.23608
 28 Pd    0.00996    0.02137    0.01838
 29 Pd   -0.02185   -0.01703   -0.03452
 30 Pd    0.00263    0.07201    0.08076
 31 Au   -0.15145    0.03015   -0.07177
 32 Pd   -0.10046    0.10755    0.00017
 33 Au    0.20396   -0.08844    0.02381
 34 Au    0.15220    0.16801    0.12628
 35 Pd    0.20702   -0.05518    0.12205
 36 Pd   -0.08183    0.02351    0.02307
 37 Pd   -0.20421   -0.07141   -0.00759

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.339110   -0.018352   10.133227    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117271    2.214817   10.120774    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580974    4.057956   10.887204    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770674    1.855550   10.894966    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267081    3.694066   11.639342    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.446035    1.467865   11.582102    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978678    3.313289   12.526012    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.183744    1.114607   12.507879    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689307    2.928960   13.352146    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920740    0.736177   13.336652    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365711    2.600764   14.145718    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.568707    0.362663   14.133289    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.096465    2.225649   14.968300    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265728   -0.010901   14.965855    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765040    1.870126   15.784816    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.548910    4.022259   15.784567    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.468775    1.477579   16.635357    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.314844    3.648180   16.632335    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235106    1.112236   17.545069    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.025625    3.274043   17.515084    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887314    0.746687   18.293570    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665618    2.935501   18.272087    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566431    0.384143   19.099786    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349098    2.575124   19.067641    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866361    4.382739   10.110009    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685155    6.575934   10.073809    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348816    6.217532   10.882583    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034587    5.802929   11.635216    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.780482    5.457915   12.505719    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492266    5.110553   13.306869    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178171    4.742753   14.114421    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.649137    6.598999   14.978913    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864311    4.362976   14.969031    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.374550    6.225892   15.801135    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.159759    5.880010   16.743044    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.810469    5.473877   17.478917    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.457408    5.133100   18.285275    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.124778    4.744671   19.041294    ( 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 03:59:59  -114.648908  -1.70
iter:   2 04:00:47  -155.842821  -1.10  -1.79
iter:   3 04:01:36  -112.774304  -1.72  -1.37
iter:   4 04:02:25  -108.945933  -2.25  -2.00
iter:   5 04:03:15  -108.289261  -2.87  -2.34
iter:   6 04:04:04  -108.290925  -3.61  -2.56
iter:   7 04:04:53  -108.147902c -3.36  -2.58
iter:   8 04:05:41  -108.139372c -4.33  -2.86
iter:   9 04:06:30  -108.128561c -4.06  -2.93
iter:  10 04:07:19  -108.124717c -4.36  -3.09
iter:  11 04:08:18  -108.123969c -4.95  -3.19
iter:  12 04:09:21  -108.124963c -4.64  -3.27
iter:  13 04:10:12  -108.122276c -5.14  -3.26
iter:  14 04:11:03  -108.120606c -5.01  -3.37
iter:  15 04:11:54  -108.119916c -5.59  -3.54
iter:  16 04:12:44  -108.119608c -5.57  -3.69
iter:  17 04:13:35  -108.119635c -6.01  -3.95
iter:  18 04:14:26  -108.119861c -6.22  -4.04c
iter:  19 04:15:16  -108.119697c -6.39  -4.06c
iter:  20 04:16:05  -108.119775c -6.64  -4.14c
iter:  21 04:16:56  -108.119779c -6.92  -4.23c
iter:  22 04:17:45  -108.119723c -7.12  -4.35c
iter:  23 04:18:35  -108.119709c -7.07  -4.41c
iter:  24 04:19:25  -108.119731c -7.24  -4.57c
iter:  25 04:20:13  -108.119730c -7.56c -4.81c

Converged after 25 iterations.

Dipole moment: (-0.417270, 2.380706, -0.292829) |e|*Ang

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

Kinetic:       -180.508544
Potential:      +22.512773
External:        +0.000000
XC:             +53.642591
Entropy (-ST):   -2.036993
Local:           -2.748054
--------------------------
Free energy:   -109.138226
Extrapolated:  -108.119730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48152    1.44204
  0   283     -0.44383    1.27875
  0   284     -0.42935    1.21073
  0   285     -0.39074    1.02090

  1   282     -0.45955    1.34956
  1   283     -0.42771    1.20290
  1   284     -0.39508    1.04254
  1   285     -0.37790    0.95672


Fermi level: -0.38656

No gap

Forces in eV/Ang:
  0 Pd    0.16853   -0.05329    0.00390
  1 Pd    0.03882   -0.00184    0.02529
  2 Pd   -0.01495   -0.04506   -0.08749
  3 Pd    0.01770   -0.00095   -0.00494
  4 Pd   -0.05446   -0.08714   -0.14268
  5 Au    0.01294   -0.02885   -0.15359
  6 Pd   -0.05279    0.00301    0.09171
  7 Au   -0.09252    0.00422    0.12287
  8 Pd    0.04258   -0.03814   -0.06566
  9 Pd   -0.06409   -0.01310    0.00690
 10 Pd   -0.01516   -0.05714   -0.07882
 11 Pd    0.05870    0.01335   -0.09244
 12 Pd   -0.07721   -0.05463    0.05744
 13 Au   -0.05174    0.01318    0.02135
 14 Pd    0.02105   -0.10979    0.04824
 15 Pd    0.08830   -0.00018    0.01415
 16 Au    0.07635    0.03221   -0.02864
 17 Au    0.01953   -0.05246   -0.08622
 18 Pd    0.01054    0.07070    0.11167
 19 Pd   -0.02563    0.06654    0.09766
 20 Pd    0.08800   -0.07247    0.02634
 21 Pd    0.06420   -0.04169    0.03664
 22 Pd   -0.06419    0.00871    0.01683
 23 Pd   -0.11249    0.00826   -0.05757
 24 Pd    0.04101   -0.01377   -0.04134
 25 Pd    0.02862    0.02356    0.01045
 26 Pd   -0.00355    0.05610   -0.10107
 27 Pd   -0.07972    0.05642   -0.04480
 28 Pd   -0.06248    0.10373    0.04730
 29 Pd    0.00665    0.04812    0.04347
 30 Pd   -0.00998    0.06452   -0.00628
 31 Au    0.01419    0.02544    0.04019
 32 Pd   -0.07772    0.10899    0.07884
 33 Au   -0.00324   -0.03056   -0.00631
 34 Au    0.11241    0.06154    0.08063
 35 Pd    0.09344    0.00196    0.04375
 36 Pd    0.01335   -0.01649   -0.03997
 37 Pd   -0.15024   -0.04859    0.03834

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380248   -0.031881   10.149692    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134650    2.219463   10.136494    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577219    4.057334   10.872556    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.767764    1.861497   10.895776    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254330    3.685920   11.598503    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.439666    1.464002   11.528100    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972660    3.316746   12.540121    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.167940    1.118948   12.525983    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697136    2.921394   13.341926    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916081    0.734585   13.335749    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359731    2.598017   14.127389    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575611    0.364855   14.111975    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087850    2.221921   14.973342    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.253235   -0.010393   14.966293    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761635    1.860393   15.788328    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.554321    4.022594   15.782286    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.477392    1.478788   16.631615    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.327977    3.640403   16.617569    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.251121    1.125123   17.587403    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.035543    3.277949   17.549456    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899222    0.739080   18.306687    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668402    2.930651   18.281950    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550664    0.389784   19.106800    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322895    2.578950   19.058097    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872043    4.376810   10.112833    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695942    6.574305   10.075917    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339725    6.224067   10.864088    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012617    5.799920   11.609196    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774068    5.466638   12.509172    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494157    5.113741   13.305052    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176963    4.750209   14.105718    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.644798    6.604321   14.982141    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849444    4.375313   14.977810    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.377426    6.218811   15.800292    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.196317    5.896573   16.780941    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.837581    5.468731   17.495333    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.452223    5.131959   18.284470    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.087671    4.732311   19.039324    ( 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 04:21:26  -110.501736  -1.82
iter:   2 04:22:17  -117.639050  -1.73  -2.02
iter:   3 04:23:06  -110.104515  -2.16  -1.78
iter:   4 04:23:55  -108.369712  -2.80  -2.12
iter:   5 04:24:44  -108.237876  -3.26  -2.57
iter:   6 04:25:33  -108.206647c -3.81  -2.73
iter:   7 04:26:22  -108.194774c -4.33  -2.93
iter:   8 04:27:11  -108.188368c -4.19  -3.05
iter:   9 04:28:01  -108.188279c -4.79  -3.23
iter:  10 04:29:02  -108.187534c -4.90  -3.29
iter:  11 04:29:52  -108.185574c -5.19  -3.30
iter:  12 04:30:40  -108.184202c -4.99  -3.49
iter:  13 04:31:29  -108.184007c -5.62  -3.62
iter:  14 04:32:17  -108.183852c -5.65  -3.77
iter:  15 04:33:05  -108.183878c -5.75  -3.86
iter:  16 04:33:54  -108.183994c -6.27  -4.02c
iter:  17 04:34:43  -108.183835c -6.62  -4.02c
iter:  18 04:35:33  -108.183961c -6.47  -4.11c
iter:  19 04:36:22  -108.183868c -6.71  -4.18c
iter:  20 04:37:12  -108.183880c -7.08  -4.27c
iter:  21 04:38:02  -108.183838c -6.92  -4.31c
iter:  22 04:38:52  -108.183838c -7.17  -4.44c
iter:  23 04:39:42  -108.183915c -7.11  -4.65c
iter:  24 04:40:32  -108.183859c -7.67c -4.65c

Converged after 24 iterations.

Dipole moment: (-0.855770, 2.928069, -0.356147) |e|*Ang

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

Kinetic:       -184.077139
Potential:      +25.405127
External:        +0.000000
XC:             +54.240075
Entropy (-ST):   -2.018774
Local:           -2.742534
--------------------------
Free energy:   -109.193245
Extrapolated:  -108.183859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49493    1.44843
  0   283     -0.45635    1.28197
  0   284     -0.43921    1.20135
  0   285     -0.39819    0.99905

  1   282     -0.47168    1.35091
  1   283     -0.43638    1.18773
  1   284     -0.40154    1.01580
  1   285     -0.38194    0.91796


Fermi level: -0.39838

No gap

Forces in eV/Ang:
  0 Pd    0.09249   -0.00797   -0.08116
  1 Pd   -0.03056   -0.04449    0.00506
  2 Pd   -0.01279   -0.01698   -0.03173
  3 Pd    0.02942   -0.01853   -0.00587
  4 Pd   -0.03216   -0.04455   -0.03062
  5 Au    0.06970   -0.04046   -0.06896
  6 Pd   -0.03324    0.01521    0.05713
  7 Au   -0.03109    0.00066   -0.00215
  8 Pd   -0.03221    0.04195   -0.01424
  9 Pd   -0.05374    0.01181    0.02038
 10 Pd   -0.01321    0.00124   -0.06121
 11 Pd   -0.00198    0.01318   -0.04420
 12 Pd   -0.00281   -0.02712    0.08620
 13 Au   -0.00184   -0.00505    0.07902
 14 Pd    0.04792   -0.00176    0.02389
 15 Pd    0.01794   -0.04179   -0.01888
 16 Au    0.00247   -0.03719   -0.03625
 17 Au    0.02280    0.03940   -0.04132
 18 Pd    0.00276    0.05295    0.02861
 19 Pd   -0.04807    0.06562    0.00611
 20 Pd    0.04488   -0.02853   -0.00769
 21 Pd    0.03616   -0.03924   -0.01631
 22 Pd    0.01333   -0.04537   -0.02122
 23 Pd   -0.04365   -0.01204   -0.00676
 24 Pd    0.03474    0.00287   -0.01856
 25 Pd   -0.00121    0.05068    0.03456
 26 Pd    0.01826    0.01195   -0.05995
 27 Pd   -0.01879    0.02207    0.02594
 28 Pd   -0.04881    0.03151    0.03447
 29 Pd   -0.00480    0.03210   -0.02785
 30 Pd   -0.05412    0.01667   -0.01647
 31 Au   -0.01338   -0.00752    0.07624
 32 Pd    0.02658   -0.00834    0.10046
 33 Au    0.08571    0.01987   -0.01102
 34 Au   -0.07176    0.02453    0.05768
 35 Pd    0.00860    0.02164   -0.00098
 36 Pd    0.07183   -0.03123   -0.03892
 37 Pd   -0.07347   -0.01513    0.03483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.407936   -0.038135   10.147451    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.138351    2.216130   10.144416    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574113    4.056338   10.863791    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769485    1.862200   10.895596    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245317    3.678783   11.578132    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.445120    1.457681   11.496331    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967031    3.320400   12.551765    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.158732    1.121141   12.530974    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695539    2.924263   13.336967    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908789    0.735752   13.337731    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.355430    2.598634   14.112500    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576989    0.367308   14.098346    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085616    2.218241   14.985297    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.248260   -0.011206   14.976245    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765432    1.858859   15.791634    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.556448    4.017378   15.778126    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.479554    1.473088   16.625795    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.337195    3.643571   16.607306    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.259459    1.136259   17.609274    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.035314    3.286249   17.564784    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908245    0.733922   18.311629    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672301    2.924450   18.283720    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546436    0.386442   19.107053    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.307432    2.579065   19.054375    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878135    4.374565   10.113278    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700446    6.579268   10.081164    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337504    6.227091   10.850056    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001514    5.799397   11.600575    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766496    5.471765   12.513901    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494233    5.117948   13.298961    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169566    4.754123   14.099452    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.640150    6.605222   14.992367    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847862    4.376972   14.992847    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.390553    6.218734   15.798658    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.201877    5.906378   16.805248    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.849632    5.468824   17.502242    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458484    5.127856   18.280312    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.063917    4.725575   19.041613    ( 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 04:41:47  -108.837526  -2.32
iter:   2 04:42:37  -109.687584  -2.41  -2.29
iter:   3 04:43:28  -109.223100  -2.75  -2.20
iter:   4 04:44:18  -108.234713  -3.37  -2.19
iter:   5 04:45:08  -108.213520  -4.26  -2.97
iter:   6 04:45:58  -108.213752c -4.56  -3.16
iter:   7 04:46:47  -108.209526c -4.66  -3.16
iter:   8 04:47:37  -108.207923c -4.76  -3.37
iter:   9 04:48:26  -108.207451c -5.29  -3.55
iter:  10 04:49:16  -108.207510c -5.25  -3.61
iter:  11 04:50:05  -108.207065c -5.63  -3.62
iter:  12 04:50:55  -108.206794c -6.09  -3.86
iter:  13 04:51:44  -108.206885c -5.91  -3.99
iter:  14 04:52:34  -108.206681c -6.53  -4.20c
iter:  15 04:53:24  -108.206758c -6.48  -4.20c
iter:  16 04:54:15  -108.206783c -6.87  -4.36c
iter:  17 04:55:05  -108.206732c -7.12  -4.40c
iter:  18 04:55:54  -108.206753c -7.31  -4.44c
iter:  19 04:56:44  -108.206749c -7.26  -4.57c
iter:  20 04:57:34  -108.206810c -7.69c -4.66c

Converged after 20 iterations.

Dipole moment: (-0.611649, 3.311306, -0.400349) |e|*Ang

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

Kinetic:       -185.308851
Potential:      +26.354909
External:        +0.000000
XC:             +54.495523
Entropy (-ST):   -2.009631
Local:           -2.743576
--------------------------
Free energy:   -109.211625
Extrapolated:  -108.206810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50247    1.45734
  0   283     -0.46266    1.28663
  0   284     -0.44399    1.19887
  0   285     -0.40253    0.99424

  1   282     -0.47783    1.35466
  1   283     -0.44044    1.18177
  1   284     -0.40367    0.99995
  1   285     -0.38264    0.89516


Fermi level: -0.40368

No gap

Forces in eV/Ang:
  0 Pd    0.01938   -0.00497   -0.08644
  1 Pd   -0.02205   -0.02216   -0.00001
  2 Pd   -0.00942    0.00171    0.00794
  3 Pd    0.02333   -0.00842    0.01558
  4 Pd   -0.00183    0.00569    0.01305
  5 Au    0.03984   -0.02848   -0.02591
  6 Pd   -0.02045    0.00544    0.01109
  7 Au   -0.00211   -0.01595    0.00743
  8 Pd   -0.03782    0.03165   -0.02268
  9 Pd   -0.02398    0.01541    0.03128
 10 Pd   -0.00452    0.00574   -0.01417
 11 Pd   -0.02312    0.02397   -0.03974
 12 Pd    0.01222   -0.01452    0.03995
 13 Au    0.01838   -0.01622    0.04744
 14 Pd    0.01194   -0.00348    0.01000
 15 Pd    0.03940   -0.00204   -0.01065
 16 Au    0.03372    0.03468   -0.02048
 17 Au   -0.03977   -0.00138   -0.00145
 18 Pd   -0.02706    0.02554    0.00217
 19 Pd   -0.01462    0.03581   -0.00806
 20 Pd    0.01194    0.00245   -0.03297
 21 Pd   -0.00085   -0.01269   -0.04235
 22 Pd    0.03328   -0.02985    0.00378
 23 Pd    0.00629   -0.03234   -0.01396
 24 Pd    0.00483   -0.00062    0.02133
 25 Pd    0.00800    0.02729    0.04971
 26 Pd    0.01528   -0.00649   -0.01837
 27 Pd    0.03368    0.00360    0.02714
 28 Pd   -0.03258    0.00502    0.02529
 29 Pd   -0.02659    0.03735   -0.03578
 30 Pd   -0.01503   -0.01462   -0.02384
 31 Au    0.04085   -0.01997    0.05774
 32 Pd   -0.00027   -0.01596    0.07168
 33 Au   -0.00985    0.00827   -0.04181
 34 Au   -0.03041    0.01235    0.03580
 35 Pd   -0.03197    0.01714   -0.00604
 36 Pd    0.02542   -0.03009   -0.05613
 37 Pd   -0.00001   -0.01284    0.05571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.421500   -0.041667   10.136027    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.137727    2.212579   10.147657    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571687    4.056310   10.861303    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772872    1.861753   10.897734    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241279    3.676627   11.570830    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.452106    1.451649   11.479872    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962412    3.322293   12.557522    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.154092    1.119900   12.535157    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690532    2.928884   13.331502    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902921    0.738088   13.342629    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.353216    2.599000   14.104608    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575056    0.371722   14.087768    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085847    2.214583   14.994660    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.248324   -0.013426   14.986264    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767963    1.857224   15.794225    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562762    4.016044   15.775167    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485263    1.474229   16.620413    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.335855    3.645175   16.602298    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.259484    1.143508   17.618817    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.034222    3.293561   17.570767    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913186    0.732502   18.309735    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672998    2.920737   18.279365    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548714    0.381614   19.107965    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.301968    2.574879   19.051551    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880935    4.373315   10.116527    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703879    6.584183   10.089563    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338200    6.227458   10.841934    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001529    5.799935   11.599646    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759463    5.474652   12.519199    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490463    5.124463   13.292045    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165136    4.754165   14.094831    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.643175    6.603091   15.003133    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846277    4.376557   15.007752    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.394936    6.219058   15.792571    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.200974    5.912682   16.819040    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.850967    5.470806   17.504672    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463403    5.122544   18.271309    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.054300    4.720967   19.050088    ( 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 04:58:47  -108.293491  -2.79
iter:   2 04:59:37  -108.918201  -3.13  -2.74
iter:   3 05:00:27  -108.282060  -3.41  -2.31
iter:   4 05:01:18  -108.219819  -4.16  -2.77
iter:   5 05:02:11  -108.219774c -4.76  -3.36
iter:   6 05:03:05  -108.218576c -5.06  -3.38
iter:   7 05:03:59  -108.218054c -5.03  -3.53
iter:   8 05:04:54  -108.217733c -5.50  -3.75
iter:   9 05:05:48  -108.217540c -5.72  -3.85
iter:  10 05:06:42  -108.217533c -6.05  -3.91
iter:  11 05:07:37  -108.217858c -6.04  -3.93
iter:  12 05:08:31  -108.217509c -6.50  -4.02c
iter:  13 05:09:26  -108.217587c -6.63  -4.19c
iter:  14 05:10:20  -108.217563c -6.80  -4.38c
iter:  15 05:11:14  -108.217543c -6.91  -4.48c
iter:  16 05:12:09  -108.217528c -7.31  -4.53c
iter:  17 05:13:02  -108.217493c -7.63c -4.61c

Converged after 17 iterations.

Dipole moment: (-0.592236, 3.646458, -0.438518) |e|*Ang

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

Kinetic:       -185.995361
Potential:      +26.912635
External:        +0.000000
XC:             +54.606045
Entropy (-ST):   -2.006368
Local:           -2.737628
--------------------------
Free energy:   -109.220677
Extrapolated:  -108.217493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50524    1.46371
  0   283     -0.46457    1.29011
  0   284     -0.44616    1.20374
  0   285     -0.40385    0.99509

  1   282     -0.47942    1.35654
  1   283     -0.44078    1.17778
  1   284     -0.40261    0.98885
  1   285     -0.38218    0.88719


Fermi level: -0.40484

No gap

Forces in eV/Ang:
  0 Pd   -0.00197   -0.00656   -0.03805
  1 Pd   -0.00452   -0.00534    0.00759
  2 Pd    0.00234    0.00102    0.01423
  3 Pd    0.00751   -0.00276    0.01397
  4 Pd    0.01333    0.02101    0.02214
  5 Au    0.01549   -0.00744   -0.00936
  6 Pd   -0.01261   -0.01126    0.00232
  7 Au    0.00193   -0.01767   -0.00995
  8 Pd   -0.01347    0.01730    0.00752
  9 Pd   -0.00459    0.01547    0.02620
 10 Pd   -0.00680    0.00854   -0.01160
 11 Pd   -0.00004    0.01797   -0.01958
 12 Pd    0.00247   -0.00152    0.00893
 13 Au    0.01589   -0.01981    0.01369
 14 Pd    0.01014    0.01472   -0.01393
 15 Pd   -0.00282   -0.00047   -0.02894
 16 Au   -0.00437    0.01882   -0.01066
 17 Au   -0.00180    0.00772    0.02458
 18 Pd   -0.00679    0.00532   -0.00305
 19 Pd   -0.01498    0.00468   -0.00090
 20 Pd   -0.00432    0.01359   -0.01534
 21 Pd   -0.00553    0.00007   -0.03735
 22 Pd    0.01389   -0.00731    0.00079
 23 Pd    0.02026   -0.02716    0.00279
 24 Pd   -0.01095   -0.00242    0.02322
 25 Pd   -0.00423    0.00659    0.03793
 26 Pd    0.01870   -0.00850    0.00000
 27 Pd    0.03537    0.00614    0.00947
 28 Pd   -0.01413   -0.00696    0.03399
 29 Pd   -0.01562    0.01117   -0.02423
 30 Pd    0.00185   -0.01012   -0.01567
 31 Au    0.00958   -0.01485    0.00876
 32 Pd   -0.00762   -0.01450    0.01921
 33 Au    0.00234    0.02550   -0.04332
 34 Au   -0.01854   -0.00588    0.02502
 35 Pd   -0.02068    0.00833    0.00964
 36 Pd   -0.01298   -0.01155   -0.03377
 37 Pd    0.02464   -0.02170    0.03122

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.427399   -0.044170   10.126055    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136813    2.210257   10.149891    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571103    4.055967   10.861723    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775393    1.861016   10.900326    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241212    3.677861   11.570541    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.457580    1.448102   11.471888    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958545    3.321272   12.560801    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151745    1.116939   12.535866    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687025    2.933058   13.330372    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899380    0.741135   13.348306    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.351323    2.599818   14.099117    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575068    0.376059   14.080793    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085619    2.212437   15.000179    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.250276   -0.016907   14.992610    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770981    1.858208   15.793495    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564880    4.015266   15.769749    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.486670    1.476066   16.616313    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.335937    3.647669   16.603060    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.258706    1.147327   17.622182    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031015    3.297478   17.573210    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915035    0.733422   18.307133    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673010    2.918992   18.272693    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551186    0.378554   19.108095    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.302125    2.569496   19.051123    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880794    4.372488   10.120417    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704529    6.587293   10.098109    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.341355    6.226781   10.838053    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006125    5.801879   11.600646    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754340    5.475579   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486901    5.128684   13.286323    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163325    4.753512   14.091450    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.644897    6.600323   15.008557    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844473    4.375106   15.016718    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.398507    6.222896   15.784245    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.197330    5.914621   16.827609    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.849171    5.472886   17.507165    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463836    5.118841   18.262907    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.053234    4.715849   19.058023    ( 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 05:14:23  -108.227971  -3.09
iter:   2 05:15:14  -108.239562  -3.96  -3.20
iter:   3 05:16:05  -108.240742c -4.33  -3.08
iter:   4 05:17:02  -108.222645c -4.72  -3.01
iter:   5 05:17:55  -108.222646c -5.16  -3.47
iter:   6 05:18:50  -108.222531c -5.41  -3.61
iter:   7 05:19:44  -108.222394c -5.41  -3.73
iter:   8 05:20:38  -108.222495c -5.83  -3.98
iter:   9 05:21:32  -108.222527c -6.10  -4.02c
iter:  10 05:22:26  -108.222282c -6.23  -3.86
iter:  11 05:23:20  -108.222440c -6.45  -4.11c
iter:  12 05:24:14  -108.222278c -6.56  -4.28c
iter:  13 05:25:08  -108.222300c -6.88  -4.46c
iter:  14 05:26:02  -108.222318c -7.10  -4.64c
iter:  15 05:26:56  -108.222320c -7.30  -4.74c
iter:  16 05:27:50  -108.222301c -7.60c -4.80c

Converged after 16 iterations.

Dipole moment: (-0.487575, 4.018289, -0.482110) |e|*Ang

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

Kinetic:       -186.213171
Potential:      +27.103990
External:        +0.000000
XC:             +54.628322
Entropy (-ST):   -2.005141
Local:           -2.738872
--------------------------
Free energy:   -109.224872
Extrapolated:  -108.222301

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50532    1.46764
  0   283     -0.46406    1.29201
  0   284     -0.44612    1.20797
  0   285     -0.40306    0.99577

  1   282     -0.47861    1.35705
  1   283     -0.43921    1.17470
  1   284     -0.39977    0.97933
  1   285     -0.38091    0.88554


Fermi level: -0.40391

No gap

Forces in eV/Ang:
  0 Pd   -0.00328   -0.00848   -0.00785
  1 Pd    0.00450    0.00331    0.00717
  2 Pd    0.00103    0.00266    0.01329
  3 Pd    0.00181    0.00069    0.01722
  4 Pd    0.01578    0.01714    0.01320
  5 Au   -0.00173    0.00999   -0.00633
  6 Pd   -0.00117   -0.01192    0.00349
  7 Au   -0.00180   -0.00631   -0.00718
  8 Pd   -0.00319    0.00241    0.00212
  9 Pd    0.01023    0.00589    0.01278
 10 Pd    0.00442    0.00801    0.00017
 11 Pd    0.01121    0.00690   -0.01554
 12 Pd   -0.01130    0.00636    0.00133
 13 Au   -0.00944    0.00065    0.00429
 14 Pd   -0.01177    0.01153   -0.01582
 15 Pd   -0.00091    0.01508   -0.02134
 16 Au    0.00454    0.01310   -0.00480
 17 Au   -0.00299    0.01130    0.00951
 18 Pd   -0.00276   -0.00993   -0.00010
 19 Pd    0.00097   -0.01236    0.00918
 20 Pd   -0.00144    0.00908   -0.00740
 21 Pd   -0.00228    0.00418   -0.02123
 22 Pd   -0.00772   -0.00086   -0.00358
 23 Pd    0.01297   -0.01478    0.00319
 24 Pd   -0.00759   -0.00343    0.02490
 25 Pd   -0.00147   -0.01006    0.02895
 26 Pd    0.00891   -0.00025    0.00706
 27 Pd    0.01727    0.00066   -0.00335
 28 Pd    0.00168   -0.02191    0.01458
 29 Pd    0.00201    0.00555   -0.01251
 30 Pd   -0.00135   -0.00447   -0.00027
 31 Au    0.00163    0.00189   -0.00127
 32 Pd   -0.01835   -0.01125    0.00452
 33 Au   -0.00183    0.00658   -0.02110
 34 Au    0.00074   -0.00061    0.01148
 35 Pd   -0.01304    0.00116    0.01107
 36 Pd   -0.00169   -0.00337   -0.02067
 37 Pd    0.01250   -0.02080    0.01927

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.828    20.828   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    108.060   108.060   1.3% ||
Hamiltonian:                                16.484     0.079   0.0% |
 Atomic:                                     2.346     1.088   0.0% |
  XC Correction:                             1.259     1.259   0.0% |
 Calculate atomic Hamiltonians:              8.193     8.193   0.1% |
 Communicate:                                0.233     0.233   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 5.559     5.559   0.1% |
LCAO initialization:                        61.003     0.409   0.0% |
 LCAO eigensolver:                           4.997     0.002   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.363     0.363   0.0% |
  Potential matrix:                          4.513     4.513   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              54.208    54.208   0.6% |
 Set positions (LCAO WFS):                   1.389     0.331   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.656     0.656   0.0% |
  ST tci:                                    0.309     0.309   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.461     0.461   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                8330.659   114.907   1.3% ||
 Davidson:                                7269.726  1520.365  17.7% |------|
  Apply H:                                 635.183   623.872   7.3% |--|
   HMM T:                                   11.312    11.312   0.1% |
  Subspace diag:                          1234.323     0.046   0.0% |
   calc_h_matrix:                          861.623   223.028   2.6% ||
    Apply H:                               638.596   626.727   7.3% |--|
     HMM T:                                 11.869    11.869   0.1% |
   diagonalize:                             24.577    24.577   0.3% |
   rotate_psi:                             348.076   348.076   4.1% |-|
  calc. matrices:                         2691.934  1422.296  16.6% |------|
   Apply H:                               1269.638  1247.115  14.5% |-----|
    HMM T:                                  22.523    22.523   0.3% |
  diagonalize:                             509.754   509.754   5.9% |-|
  rotate_psi:                              678.168   678.168   7.9% |--|
 Density:                                  544.781     0.009   0.0% |
  Atomic density matrices:                   1.747     1.747   0.0% |
  Mix:                                     211.672   211.672   2.5% ||
  Multipole moments:                         0.175     0.175   0.0% |
  Pseudo density:                          331.177   331.170   3.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              373.609     1.900   0.0% |
  Atomic:                                   55.824    27.405   0.3% |
   XC Correction:                           28.418    28.418   0.3% |
  Calculate atomic Hamiltonians:           180.457   180.457   2.1% ||
  Communicate:                               7.931     7.931   0.1% |
  Poisson:                                   1.573     1.573   0.0% |
  XC 3D grid:                              125.923   125.923   1.5% ||
 Orthonormalize:                            27.636     0.003   0.0% |
  calc_s_matrix:                             4.811     4.811   0.1% |
  inverse-cholesky:                          0.437     0.437   0.0% |
  projections:                              14.847    14.847   0.2% |
  rotate_psi_s:                              7.537     7.537   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      41.413    41.413   0.5% |
-------------------------------------------------------------------
Total:                                              8578.945 100.0%

Memory usage: 893.32 MiB
Date: Mon Mar 27 05:28:07 2023
