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

User:   lacmarco@node496.cluster
Date:   Mon Mar 27 03:58:14 2023
Arch:   x86_64
Pid:    32590
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.26 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Au                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Pd             Pd             Pd       
                PPd    Au       Pd             
           Au                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 04:00:21  -144.791537
iter:   2 04:01:10  -135.126989  -1.30  -1.20
iter:   3 04:02:00  -138.085051  -1.45  -1.27
iter:   4 04:02:49  -144.983563  -1.04  -1.27
iter:   5 04:03:39  -128.112331  -0.70  -1.29
iter:   6 04:04:28  -118.211396  -1.71  -1.66
iter:   7 04:05:17  -114.319090  -1.83  -1.77
iter:   8 04:06:06  -113.837645  -2.26  -1.81
iter:   9 04:06:57  -113.016646  -2.20  -1.91
iter:  10 04:07:48  -112.199883  -2.47  -2.01
iter:  11 04:08:38  -112.070876  -3.09  -2.11
iter:  12 04:09:28  -111.893687  -3.08  -2.14
iter:  13 04:10:20  -111.771251  -2.83  -2.24
iter:  14 04:11:09  -111.735106c -3.22  -2.37
iter:  15 04:12:00  -111.712237c -3.44  -2.51
iter:  16 04:12:50  -111.687880c -3.58  -2.62
iter:  17 04:13:41  -111.693097c -3.89  -2.83
iter:  18 04:14:31  -111.684746c -4.36  -2.91
iter:  19 04:15:22  -111.684167c -4.45  -3.03
iter:  20 04:16:12  -111.682003c -4.83  -3.10
iter:  21 04:17:04  -111.679975c -4.93  -3.24
iter:  22 04:17:54  -111.679816c -5.16  -3.45
iter:  23 04:18:44  -111.679631c -5.64  -3.57
iter:  24 04:19:34  -111.679044c -5.60  -3.64
iter:  25 04:20:25  -111.679205c -5.86  -3.74
iter:  26 04:21:16  -111.678768c -6.23  -3.82
iter:  27 04:22:06  -111.678939c -6.49  -3.78
iter:  28 04:22:56  -111.679027c -6.27  -3.97
iter:  29 04:23:47  -111.679226c -6.54  -4.05c
iter:  30 04:24:38  -111.679455c -6.66  -4.17c
iter:  31 04:25:29  -111.679428c -7.17  -4.27c
iter:  32 04:26:20  -111.679447c -7.19  -4.37c
iter:  33 04:27:11  -111.679299c -6.90  -4.50c
iter:  34 04:28:02  -111.679397c -7.87c -4.58c

Converged after 34 iterations.

Dipole moment: (-0.628201, -0.341913, -0.064609) |e|*Ang

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

Kinetic:       -184.892096
Potential:      +23.798139
External:        +0.000000
XC:             +53.030363
Entropy (-ST):   -2.081576
Local:           -2.575015
--------------------------
Free energy:   -112.720185
Extrapolated:  -111.679397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41422    1.47886
  0   288     -0.39463    1.39993
  0   289     -0.37615    1.31958
  0   290     -0.35499    1.22163

  1   287     -0.38886    1.37543
  1   288     -0.36492    1.26830
  1   289     -0.33731    1.13611
  1   290     -0.30689    0.98485


Fermi level: -0.30992

No gap

Forces in eV/Ang:
  0 Pd    0.18445    0.00957    0.46571
  1 Pd    0.04420    0.06344    0.29641
  2 Pd    0.08801    0.18640    0.10752
  3 Au    0.12394   -0.01646   -0.42638
  4 Pd   -0.10650    0.12133   -0.26438
  5 Pd    0.00567    0.04175   -0.36934
  6 Pd   -0.11962    0.27411    0.03808
  7 Au   -0.09041    0.04275   -0.14209
  8 Pd    0.10667    0.26391   -0.02332
  9 Pd   -0.05170   -0.10425   -0.11350
 10 Pd    0.04031    0.23431    0.15017
 11 Au    0.16046   -0.14329   -0.09908
 12 Pd   -0.27713    0.15254   -0.16655
 13 Pd   -0.05898   -0.06323    0.11906
 14 Au    0.13583    0.17783    0.01101
 15 Pd    0.25155   -0.06729   -0.07011
 16 Pd    0.23275    0.07000    0.12639
 17 Pd   -0.15527   -0.13654   -0.17377
 18 Pd   -0.09367    0.25679    0.17507
 19 Au   -0.10222   -0.18543    0.60455
 20 Pd    0.23498   -0.07113    0.29121
 21 Pd    0.27396   -0.15299    0.14500
 22 Pd   -0.20645    0.19550   -0.15968
 23 Pd   -0.07102    0.02717   -0.24051
 24 Pd   -0.05169    0.06972    0.20770
 25 Pd   -0.04458   -0.19160    0.02539
 26 Pd   -0.04766   -0.15168   -0.05261
 27 Pd   -0.11944   -0.28046   -0.34085
 28 Pd   -0.00771   -0.19953   -0.06536
 29 Pd    0.02493   -0.26348   -0.10351
 30 Pd    0.06773   -0.06132    0.05724
 31 Au   -0.09923   -0.10940   -0.22458
 32 Pd   -0.19399    0.02493   -0.50512
 33 Pd    0.18125   -0.22134    0.17891
 34 Pd   -0.13576    0.11733   -0.31666
 35 Au    0.29036    0.03268    0.72296
 36 Pd   -0.02460   -0.06995   -0.06927
 37 Au   -0.28397   -0.05096    0.17896
 38 Au   -0.10840    0.17904    0.01306

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298093    0.000957   10.115585    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078900    2.204556   10.098655    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596201    4.048695   10.898991    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.804961    1.830197   10.845601    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268997    3.675819   11.681026    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485382    1.469649   11.670530    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959934    3.324728   12.530497    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.168023    1.103381   12.512480    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700650    2.957339   13.343582    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889980    0.722312   13.334564    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386262    2.588011   14.180156    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.603445    0.352040   14.155231    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046767    2.213466   14.967709    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273749   -0.006323   14.996270    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.806150    1.849626   15.804691    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.612554    4.023325   15.796578    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508091    1.472475   16.635454    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.264120    3.650031   16.605437    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167696    1.124785   17.459547    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.961673    3.278774   17.502494    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918648    0.725625   18.290385    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.717379    2.915650   18.275764    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566754    0.385919   19.064522    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375129    2.567297   19.056438    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864143    4.403395   10.089784    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659686    6.575475   10.071553    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377466    6.213097   10.882978    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062536    5.833851   11.673379    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765957    5.475576   12.520153    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487308    5.102813   13.335563    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183837    4.756660   14.170864    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.654221    6.583694   14.961906    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849913    4.398916   14.933852    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400357    6.206132   15.821480    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.060903    5.873630   16.591149    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.795764    5.498797   17.514335    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482355    5.122165   18.254338    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.148667    4.757695   19.098386    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.961055    6.978907   19.081796    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 04:29:18  -118.878652  -1.44
iter:   2 04:30:09  -156.660962  -1.14  -1.78
iter:   3 04:31:01  -117.001697  -1.78  -1.40
iter:   4 04:31:53  -112.760184  -2.17  -1.95
iter:   5 04:32:44  -112.161670  -2.73  -2.26
iter:   6 04:33:34  -112.220331  -2.98  -2.46
iter:   7 04:34:27  -111.983416c -3.50  -2.40
iter:   8 04:35:19  -111.948525c -3.90  -2.68
iter:   9 04:36:11  -111.937817c -3.81  -2.80
iter:  10 04:37:02  -111.931017c -4.13  -2.91
iter:  11 04:37:54  -111.928311c -4.80  -3.04
iter:  12 04:38:46  -111.925689c -4.51  -3.11
iter:  13 04:39:37  -111.933912c -4.84  -3.28
iter:  14 04:40:28  -111.927421c -4.93  -3.20
iter:  15 04:41:20  -111.925622c -5.39  -3.33
iter:  16 04:42:11  -111.925654c -5.26  -3.61
iter:  17 04:43:01  -111.925687c -5.51  -3.79
iter:  18 04:43:53  -111.925646c -6.07  -3.86
iter:  19 04:44:46  -111.925444c -6.43  -3.93
iter:  20 04:45:38  -111.925738c -6.62  -3.98
iter:  21 04:46:30  -111.925254c -6.51  -3.94
iter:  22 04:47:21  -111.925283c -6.65  -4.02c
iter:  23 04:48:12  -111.925225c -6.76  -4.18c
iter:  24 04:49:04  -111.925298c -6.87  -4.26c
iter:  25 04:49:55  -111.925296c -7.08  -4.44c
iter:  26 04:50:47  -111.925352c -7.48c -4.53c

Converged after 26 iterations.

Dipole moment: (-1.382718, -1.332193, 0.054340) |e|*Ang

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

Kinetic:       -190.985122
Potential:      +28.874081
External:        +0.000000
XC:             +53.838666
Entropy (-ST):   -2.084308
Local:           -2.610822
--------------------------
Free energy:   -112.967506
Extrapolated:  -111.925352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42449    1.49059
  0   288     -0.39593    1.37482
  0   289     -0.38617    1.33215
  0   290     -0.35506    1.18745

  1   287     -0.39317    1.36289
  1   288     -0.36764    1.24735
  1   289     -0.34130    1.12031
  1   290     -0.31653    0.99702


Fermi level: -0.31712

No gap

Forces in eV/Ang:
  0 Pd    0.11480   -0.01414    0.17595
  1 Pd    0.07567    0.06292    0.17178
  2 Pd    0.01983    0.03279   -0.03830
  3 Au    0.06593   -0.02394   -0.16278
  4 Pd   -0.06852    0.00832   -0.16995
  5 Pd   -0.05859    0.03906   -0.15890
  6 Pd   -0.03481   -0.06353   -0.03987
  7 Au   -0.09596    0.02033    0.16686
  8 Pd    0.01730   -0.10865   -0.08107
  9 Pd    0.04969    0.06267   -0.08515
 10 Pd   -0.01998   -0.04950   -0.10964
 11 Au    0.02662    0.02161   -0.07769
 12 Pd    0.02103   -0.01659    0.02406
 13 Pd    0.00500    0.04153   -0.08638
 14 Au   -0.05978    0.01290    0.01118
 15 Pd   -0.08135    0.07088    0.02618
 16 Pd    0.01651   -0.03734   -0.07643
 17 Pd    0.10479    0.01302    0.01373
 18 Pd    0.14190   -0.05156    0.08097
 19 Au    0.07161    0.05671    0.23828
 20 Pd    0.07819   -0.05666    0.03628
 21 Pd    0.07043   -0.03657    0.06073
 22 Pd   -0.03673    0.01748   -0.00854
 23 Pd   -0.03368    0.04449   -0.03752
 24 Pd    0.00004   -0.03503    0.05961
 25 Pd    0.04865   -0.06110   -0.00089
 26 Pd   -0.02958    0.02231   -0.08936
 27 Pd   -0.13097   -0.07058   -0.15307
 28 Pd   -0.04794    0.05849   -0.08212
 29 Pd    0.09226    0.02191   -0.00296
 30 Pd   -0.04933    0.02399   -0.07746
 31 Au    0.00726    0.02943    0.13346
 32 Pd   -0.03643   -0.02804    0.15174
 33 Pd   -0.02955    0.01992   -0.06057
 34 Pd    0.14430   -0.11575    0.06977
 35 Au   -0.02295   -0.03773    0.21515
 36 Pd    0.04496   -0.04275    0.01774
 37 Au   -0.16528    0.10532    0.00537
 38 Au   -0.20507    0.05551   -0.05137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314965   -0.000455   10.145227    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088423    2.213026   10.124323    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600276    4.056277   10.896856    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.815023    1.827133   10.818271    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259001    3.679272   11.656227    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478832    1.474956   11.644819    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953502    3.323164   12.526747    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.155237    1.106578   12.528529    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704823    2.950431   13.333877    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894565    0.727287   13.322531    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384822    2.587221   14.170786    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.609789    0.351538   14.144345    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043433    2.214731   14.967005    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273099   -0.002904   14.988903    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802155    1.854768   15.806190    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608496    4.029999   15.798108    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514779    1.469673   16.629369    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272834    3.648692   16.603409    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181905    1.124225   17.472377    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.967708    3.281394   17.542097    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932400    0.717709   18.300531    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.731053    2.908328   18.285670    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558309    0.391948   19.060251    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369830    2.572921   19.047200    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863078    4.400851   10.100858    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664299    6.564564   10.071976    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373115    6.212501   10.871724    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045167    5.820026   11.648921    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760343    5.478107   12.509460    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498320    5.099861   13.333087    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179624    4.758123   14.163233    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652996    6.584782   14.972449    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.841760    4.396241   14.940678    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400741    6.203824   15.818286    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074516    5.862886   16.592543    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.799153    5.495180   17.553752    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486963    5.115856   18.254924    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.123995    4.768624   19.102694    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.935484    6.988921   19.076222    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 04:52:03  -114.329849  -2.05
iter:   2 04:52:54  -128.178563  -1.60  -2.02
iter:   3 04:53:47  -113.497569  -2.12  -1.66
iter:   4 04:54:38  -112.197610  -2.73  -2.21
iter:   5 04:55:28  -112.043514  -3.34  -2.61
iter:   6 04:56:19  -112.044288c -3.96  -2.83
iter:   7 04:57:10  -112.014087c -4.43  -2.86
iter:   8 04:58:00  -112.008232c -4.44  -3.09
iter:   9 04:58:52  -112.007889c -4.66  -3.22
iter:  10 04:59:43  -112.005587c -5.15  -3.32
iter:  11 05:00:34  -112.005800c -5.48  -3.42
iter:  12 05:01:26  -112.004669c -5.31  -3.49
iter:  13 05:02:17  -112.004900c -5.46  -3.68
iter:  14 05:03:08  -112.004615c -5.96  -3.84
iter:  15 05:03:59  -112.004589c -6.14  -3.78
iter:  16 05:04:51  -112.004446c -6.05  -4.02c
iter:  17 05:05:44  -112.004400c -6.50  -4.17c
iter:  18 05:06:36  -112.004622c -6.58  -4.25c
iter:  19 05:07:29  -112.004414c -6.99  -4.19c
iter:  20 05:08:21  -112.004395c -7.12  -4.45c
iter:  21 05:09:13  -112.004431c -7.49c -4.55c

Converged after 21 iterations.

Dipole moment: (-1.614727, -2.011979, 0.136700) |e|*Ang

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

Kinetic:       -193.421655
Potential:      +30.836663
External:        +0.000000
XC:             +54.201800
Entropy (-ST):   -2.075334
Local:           -2.583572
--------------------------
Free energy:   -113.042098
Extrapolated:  -112.004431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42985    1.48364
  0   288     -0.40095    1.36549
  0   289     -0.39481    1.33859
  0   290     -0.36102    1.18154

  1   287     -0.40048    1.36345
  1   288     -0.37067    1.22776
  1   289     -0.34849    1.12031
  1   290     -0.32388    0.99787


Fermi level: -0.32431

No gap

Forces in eV/Ang:
  0 Pd    0.09260   -0.00135    0.04776
  1 Pd    0.03524    0.00519    0.09319
  2 Pd   -0.01824   -0.00387   -0.04721
  3 Au    0.03398   -0.01823   -0.09698
  4 Pd   -0.04135   -0.03284   -0.10350
  5 Pd   -0.01804    0.00982   -0.09625
  6 Pd    0.01630   -0.04308    0.03858
  7 Au   -0.04008    0.00445    0.10166
  8 Pd   -0.02962   -0.03011   -0.05163
  9 Pd    0.01572    0.02616   -0.02000
 10 Pd   -0.04867    0.00323   -0.06897
 11 Au   -0.01817    0.03830   -0.06383
 12 Pd    0.06626   -0.01067    0.09456
 13 Pd    0.01429   -0.02969   -0.02202
 14 Au   -0.03666   -0.01081    0.01834
 15 Pd   -0.06717    0.01682    0.01688
 16 Pd    0.00709   -0.04176   -0.07636
 17 Pd    0.08235   -0.00369   -0.00908
 18 Pd    0.10502   -0.04721    0.03444
 19 Au    0.06492    0.01135    0.16091
 20 Pd    0.01167   -0.02833    0.00120
 21 Pd    0.00085   -0.00588    0.00491
 22 Pd    0.00440   -0.01818   -0.01846
 23 Pd    0.00275    0.01746   -0.01332
 24 Pd    0.02667   -0.04574   -0.00904
 25 Pd    0.03557    0.02278    0.00797
 26 Pd   -0.01580    0.04348   -0.08355
 27 Pd   -0.09991   -0.02530   -0.05027
 28 Pd   -0.01105    0.04226    0.05947
 29 Pd   -0.01725    0.06720    0.00072
 30 Pd   -0.01358    0.01519   -0.07216
 31 Au   -0.00512   -0.00122    0.05189
 32 Pd    0.02587   -0.00675    0.09352
 33 Pd    0.01713    0.04115   -0.06549
 34 Pd    0.07749   -0.05729    0.04328
 35 Au   -0.01666   -0.01177    0.12641
 36 Pd   -0.00696   -0.01201   -0.00406
 37 Au   -0.07980    0.08686    0.00774
 38 Au   -0.15923    0.03891   -0.01758

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331595   -0.001846   10.174442    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097809    2.221374   10.149622    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604292    4.063751   10.894752    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.824940    1.824113   10.791334    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249148    3.682676   11.631786    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472378    1.480185   11.619478    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947163    3.321622   12.523051    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.142635    1.109728   12.544346    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708936    2.943622   13.324312    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899084    0.732191   13.310671    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383402    2.586442   14.161550    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.616042    0.351043   14.133616    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.040147    2.215978   14.966311    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272458    0.000465   14.981641    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.798219    1.859837   15.807669    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604497    4.036577   15.799615    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521371    1.466912   16.623373    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281423    3.647371   16.601410    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195909    1.123674   17.485022    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973656    3.283977   17.581128    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.945953    0.709907   18.310531    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.744530    2.901111   18.295433    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549986    0.397890   19.056042    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364607    2.578463   19.038095    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862030    4.398342   10.111772    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668846    6.553811   10.072394    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368828    6.211913   10.860633    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028049    5.806399   11.624815    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754810    5.480602   12.498920    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509173    5.096952   13.330647    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175473    4.759564   14.155713    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651789    6.585854   14.982840    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.833724    4.393604   14.947406    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401119    6.201550   15.815137    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087932    5.852297   16.593917    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.802494    5.491615   17.592601    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491503    5.109637   18.255502    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.099678    4.779396   19.106941    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.910280    6.998792   19.070728    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 05:10:31  -113.800727  -2.09
iter:   2 05:11:24  -123.007044  -1.76  -2.07
iter:   3 05:12:17  -113.084055  -2.24  -1.75
iter:   4 05:13:11  -112.141204  -2.92  -2.26
iter:   5 05:14:03  -112.080104  -3.43  -2.70
iter:   6 05:14:55  -112.056140c -4.03  -2.78
iter:   7 05:15:50  -112.040892c -4.52  -2.98
iter:   8 05:16:42  -112.036490c -4.38  -3.14
iter:   9 05:17:34  -112.035725c -4.95  -3.30
iter:  10 05:18:27  -112.035466c -5.25  -3.41
iter:  11 05:19:21  -112.035769c -5.43  -3.41
iter:  12 05:20:13  -112.034086c -5.37  -3.50
iter:  13 05:21:06  -112.033902c -5.49  -3.74
iter:  14 05:22:00  -112.034064c -6.14  -3.81
iter:  15 05:22:54  -112.033731c -6.17  -3.97
iter:  16 05:23:46  -112.033662c -6.13  -3.96
iter:  17 05:24:38  -112.033897c -6.55  -4.22c
iter:  18 05:25:32  -112.033701c -7.04  -4.22c
iter:  19 05:26:25  -112.033767c -7.18  -4.34c
iter:  20 05:27:17  -112.033814c -7.03  -4.44c
iter:  21 05:28:10  -112.033766c -7.33  -4.55c
iter:  22 05:29:04  -112.033784c -7.83c -4.64c

Converged after 22 iterations.

Dipole moment: (-1.843474, -2.682995, 0.217324) |e|*Ang

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

Kinetic:       -194.652137
Potential:      +31.785843
External:        +0.000000
XC:             +54.444051
Entropy (-ST):   -2.065499
Local:           -2.578792
--------------------------
Free energy:   -113.066533
Extrapolated:  -112.033784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43542    1.47762
  0   288     -0.40954    1.37177
  0   289     -0.39931    1.32690
  0   290     -0.36662    1.17412

  1   287     -0.40785    1.36446
  1   288     -0.37406    1.20992
  1   289     -0.35489    1.11669
  1   290     -0.33149    1.00026


Fermi level: -0.33144

No gap

Forces in eV/Ang:
  0 Pd    0.07057    0.01420   -0.09349
  1 Pd   -0.00097   -0.06499    0.00507
  2 Pd   -0.06082   -0.05407   -0.06223
  3 Au    0.00284   -0.01820   -0.03938
  4 Pd   -0.01653   -0.08039   -0.03848
  5 Pd    0.01711   -0.01768   -0.03401
  6 Pd    0.06987   -0.03026    0.13038
  7 Au    0.02079   -0.00556    0.03536
  8 Pd   -0.07848    0.03570   -0.02176
  9 Pd   -0.01494    0.00454    0.03408
 10 Pd   -0.07939    0.04983   -0.02507
 11 Au   -0.06175    0.05681   -0.05070
 12 Pd    0.10908   -0.00783    0.15394
 13 Pd    0.02385   -0.09828    0.05217
 14 Au   -0.01439   -0.03112    0.01971
 15 Pd   -0.05787   -0.03498    0.00459
 16 Pd   -0.00217   -0.04817   -0.08013
 17 Pd    0.07163   -0.01472   -0.02887
 18 Pd    0.07235   -0.04930   -0.01066
 19 Au    0.05663   -0.01966    0.08964
 20 Pd   -0.06625   -0.00022   -0.03162
 21 Pd   -0.08116    0.03303   -0.04738
 22 Pd    0.05499   -0.06362   -0.01470
 23 Pd    0.04919   -0.01270    0.02037
 24 Pd    0.05779   -0.06504   -0.08406
 25 Pd    0.03462    0.11532    0.00825
 26 Pd   -0.00183    0.07707   -0.08589
 27 Pd   -0.07239    0.01969    0.05672
 28 Pd    0.02134    0.03283    0.19313
 29 Pd   -0.11949    0.11294    0.00787
 30 Pd    0.02581    0.00733   -0.05288
 31 Au   -0.02122   -0.02745   -0.02082
 32 Pd    0.08005    0.01035    0.04323
 33 Pd    0.05985    0.06101   -0.07295
 34 Pd    0.02468   -0.01009    0.02197
 35 Au   -0.02282    0.01617    0.04334
 36 Pd   -0.06279    0.02526   -0.02249
 37 Au    0.02237    0.07096    0.01828
 38 Au   -0.11078    0.01600    0.02018

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343789   -0.000816   10.174681    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100509    2.217487   10.158087    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599635    4.060989   10.888247    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.828361    1.821406   10.778692    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244432    3.675986   11.620337    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472234    1.480035   11.607962    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951975    3.318843   12.534987    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.140864    1.110183   12.552038    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702604    2.945837   13.319360    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898777    0.733796   13.310372    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375234    2.591713   14.156781    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.612108    0.356180   14.125284    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049336    2.215926   14.980948    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274494   -0.008448   14.985010    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795992    1.858637   15.810070    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598226    4.034839   15.800334    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523605    1.461521   16.614027    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290602    3.645208   16.597563    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206859    1.119253   17.488012    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980721    3.282326   17.602640    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.943845    0.707478   18.310967    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.741017    2.901944   18.293891    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552547    0.393766   19.052997    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367807    2.578860   19.036924    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867325    4.391354   10.107080    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673469    6.561681   10.073391    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367303    6.219009   10.848826    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015690    5.803769   11.622701    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755318    5.484088   12.514857    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500518    5.106663   13.330478    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177000    4.760556   14.148461    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.649104    6.583181   14.983219    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.838878    4.393932   14.952400    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407586    6.206405   15.807443    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093894    5.848544   16.595725    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.801890    5.492272   17.609762    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486532    5.110187   18.253276    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.094240    4.789384   19.110397    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.891831    7.003635   19.071181    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 05:30:22  -112.259801  -2.56
iter:   2 05:31:14  -113.484552  -2.84  -2.55
iter:   3 05:32:06  -112.128717  -3.14  -2.16
iter:   4 05:32:59  -112.072920  -3.97  -2.78
iter:   5 05:33:50  -112.067760c -4.56  -3.11
iter:   6 05:34:42  -112.064642c -4.55  -3.24
iter:   7 05:35:35  -112.064111c -4.91  -3.36
iter:   8 05:36:27  -112.063248c -5.31  -3.46
iter:   9 05:37:18  -112.066685c -5.31  -3.58
iter:  10 05:38:10  -112.063043c -5.64  -3.47
iter:  11 05:39:02  -112.063202c -5.93  -3.79
iter:  12 05:39:54  -112.063289c -6.07  -3.91
iter:  13 05:40:46  -112.062984c -6.16  -4.01c
iter:  14 05:41:38  -112.062989c -6.49  -4.16c
iter:  15 05:42:30  -112.062718c -6.60  -4.24c
iter:  16 05:43:22  -112.062957c -7.07  -4.27c
iter:  17 05:44:13  -112.062764c -6.83  -4.26c
iter:  18 05:45:06  -112.062767c -7.19  -4.45c
iter:  19 05:45:57  -112.062820c -7.56c -4.52c

Converged after 19 iterations.

Dipole moment: (-1.455286, -2.476262, 0.195219) |e|*Ang

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

Kinetic:       -196.418148
Potential:      +33.246484
External:        +0.000000
XC:             +54.689625
Entropy (-ST):   -2.058565
Local:           -2.551498
--------------------------
Free energy:   -113.092103
Extrapolated:  -112.062820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44063    1.47968
  0   288     -0.41402    1.37095
  0   289     -0.40198    1.31789
  0   290     -0.37169    1.17600

  1   287     -0.41196    1.36205
  1   288     -0.37656    1.19948
  1   289     -0.35985    1.11812
  1   290     -0.33573    0.99807


Fermi level: -0.33612

No gap

Forces in eV/Ang:
  0 Pd    0.04004   -0.00542   -0.06171
  1 Pd    0.00154   -0.03830   -0.00252
  2 Pd   -0.03875   -0.00174   -0.02841
  3 Au   -0.00349   -0.00558   -0.01484
  4 Pd   -0.02134   -0.02883    0.00095
  5 Pd    0.03326   -0.02219   -0.01151
  6 Pd    0.03403   -0.00350    0.04427
  7 Au    0.00421   -0.00957    0.05107
  8 Pd   -0.03913    0.01909   -0.01895
  9 Pd   -0.01655    0.01204    0.02155
 10 Pd   -0.01074    0.03433   -0.01273
 11 Au   -0.02641    0.04042   -0.04420
 12 Pd    0.02100   -0.00188    0.07431
 13 Pd   -0.02283   -0.01683    0.02164
 14 Au    0.00628   -0.03001    0.01040
 15 Pd    0.00259   -0.01728    0.01054
 16 Pd    0.02140   -0.00442   -0.02810
 17 Pd    0.01893    0.00037   -0.00058
 18 Pd    0.00278   -0.02640    0.00447
 19 Au    0.00252    0.01001    0.06137
 20 Pd   -0.02414   -0.01379   -0.02126
 21 Pd   -0.01520   -0.00910   -0.02533
 22 Pd   -0.01474   -0.00999   -0.04745
 23 Pd    0.02727    0.01329   -0.02714
 24 Pd    0.03033    0.00403   -0.00222
 25 Pd    0.00232    0.05002    0.04016
 26 Pd   -0.00505    0.00901   -0.04717
 27 Pd    0.02310    0.00466    0.01672
 28 Pd   -0.01413    0.00853    0.02548
 29 Pd   -0.04693    0.05098   -0.03438
 30 Pd   -0.00358   -0.01337   -0.02763
 31 Au    0.02122   -0.01486    0.03616
 32 Pd    0.03664   -0.01600    0.07938
 33 Pd    0.02883    0.00225   -0.03903
 34 Pd    0.01190   -0.02288    0.00901
 35 Au   -0.04849    0.03235    0.01654
 36 Pd   -0.01052    0.00548   -0.03786
 37 Au    0.01039    0.00792    0.00818
 38 Au   -0.02578    0.01241    0.03820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356976   -0.001556   10.171332    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103305    2.211994   10.165330    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593131    4.061567   10.881738    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.830863    1.819156   10.766941    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237762    3.670346   11.612152    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476189    1.477576   11.597464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957330    3.317753   12.544892    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.138580    1.109490   12.564721    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695583    2.948812   13.313208    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896819    0.736779   13.311289    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370911    2.598961   14.152059    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.608265    0.363588   14.113850    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054236    2.216157   14.996401    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271372   -0.013315   14.988352    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795869    1.854908   15.812688    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596525    4.032657   15.802293    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.529216    1.458851   16.606052    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297507    3.644086   16.595583    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212898    1.114274   17.492188    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984102    3.283425   17.626752    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.942340    0.703102   18.310182    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.740524    2.899222   18.291529    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549184    0.392408   19.043699    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371923    2.582050   19.030301    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873324    4.389536   10.107636    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675946    6.569514   10.080000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365211    6.222155   10.835903    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012212    5.800716   11.619706    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752318    5.486490   12.521691    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492591    5.116429   13.324497    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176333    4.758928   14.140792    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651126    6.580035   14.990244    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844289    4.391163   14.966265    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.414448    6.207385   15.798902    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099615    5.842268   16.597247    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.795434    5.496895   17.625858    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484129    5.109967   18.246726    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.089333    4.795442   19.113829    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.877578    7.009125   19.076264    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 05:47:16  -112.250502  -2.63
iter:   2 05:48:09  -113.547979  -2.83  -2.59
iter:   3 05:49:00  -112.158329  -3.14  -2.16
iter:   4 05:49:52  -112.085632  -3.93  -2.76
iter:   5 05:50:44  -112.081748c -4.53  -3.22
iter:   6 05:51:37  -112.080374c -4.80  -3.29
iter:   7 05:52:29  -112.079034c -4.79  -3.42
iter:   8 05:53:21  -112.078533c -5.49  -3.51
iter:   9 05:54:13  -112.078990c -5.39  -3.67
iter:  10 05:55:06  -112.078331c -5.86  -3.85
iter:  11 05:55:57  -112.078642c -6.12  -3.78
iter:  12 05:56:50  -112.078400c -6.11  -3.99
iter:  13 05:57:42  -112.078343c -6.41  -4.21c
iter:  14 05:58:34  -112.078212c -6.68  -4.35c
iter:  15 05:59:27  -112.078246c -6.90  -4.44c
iter:  16 06:00:19  -112.078189c -7.10  -4.58c
iter:  17 06:01:11  -112.078256c -7.45c -4.71c

Converged after 17 iterations.

Dipole moment: (-1.125036, -2.538932, 0.205059) |e|*Ang

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

Kinetic:       -197.191060
Potential:      +33.864955
External:        +0.000000
XC:             +54.837786
Entropy (-ST):   -2.053065
Local:           -2.563405
--------------------------
Free energy:   -113.104789
Extrapolated:  -112.078256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44550    1.48510
  0   288     -0.41839    1.37485
  0   289     -0.40345    1.30894
  0   290     -0.37530    1.17674

  1   287     -0.41518    1.36100
  1   288     -0.37885    1.19390
  1   289     -0.36300    1.11659
  1   290     -0.33908    0.99754


Fermi level: -0.33958

No gap

Forces in eV/Ang:
  0 Pd    0.01826   -0.00539   -0.02370
  1 Pd    0.00027   -0.01191    0.00663
  2 Pd   -0.01139    0.00452   -0.01228
  3 Au    0.00744    0.00328    0.00654
  4 Pd   -0.00206    0.00229    0.01228
  5 Pd    0.01651   -0.01574   -0.01019
  6 Pd   -0.00447   -0.00083    0.00133
  7 Au   -0.00215    0.00691    0.00418
  8 Pd   -0.00084    0.01366   -0.01085
  9 Pd   -0.01366    0.01160    0.02049
 10 Pd   -0.00029    0.02684   -0.00575
 11 Au    0.00677    0.00525   -0.03352
 12 Pd   -0.00685   -0.00884    0.03161
 13 Pd   -0.01222   -0.00721    0.01920
 14 Au    0.01603   -0.01427    0.00974
 15 Pd    0.01860   -0.00662   -0.00175
 16 Pd    0.01431    0.00494   -0.01085
 17 Pd    0.00063    0.00878    0.00575
 18 Pd   -0.02478   -0.00499    0.01321
 19 Au   -0.01649   -0.00991    0.03014
 20 Pd   -0.01193   -0.00604   -0.01224
 21 Pd    0.00564    0.00080   -0.01887
 22 Pd   -0.00706   -0.00091   -0.04599
 23 Pd    0.00545    0.00252   -0.02781
 24 Pd    0.00549    0.00944    0.01109
 25 Pd   -0.00405    0.01620    0.03110
 26 Pd    0.00872   -0.01538   -0.01986
 27 Pd    0.03114    0.00055   -0.00618
 28 Pd   -0.01887    0.00171    0.01310
 29 Pd   -0.01255    0.01378   -0.03835
 30 Pd   -0.00414   -0.00162   -0.01465
 31 Au    0.00329   -0.01340    0.01993
 32 Pd    0.01130   -0.01126    0.05205
 33 Pd    0.01829   -0.02015   -0.03598
 34 Pd   -0.01457   -0.00468    0.01469
 35 Au   -0.01870    0.00769    0.00669
 36 Pd   -0.00448    0.00001   -0.03942
 37 Au    0.00233   -0.00401    0.00430
 38 Au    0.00054    0.01920    0.03695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368431   -0.002597   10.168256    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105547    2.207805   10.172551    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588224    4.062474   10.875870    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.834418    1.818139   10.759353    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.233394    3.667581   11.607227    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479894    1.474385   11.587840    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959024    3.316572   12.550885    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136174    1.110735   12.572546    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691930    2.952213   13.307514    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894057    0.740443   13.314192    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367513    2.607141   14.147814    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.607674    0.368105   14.101664    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056493    2.214837   15.010203    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268602   -0.017925   14.993014    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.797814    1.851306   15.815865    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597501    4.030839   15.802925    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.534553    1.457422   16.599045    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302547    3.644608   16.594878    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214092    1.110747   17.497403    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984395    3.281924   17.647603    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.940297    0.699496   18.308651    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.741507    2.898076   18.287864    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546774    0.391328   19.031715    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374602    2.584052   19.022384    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877402    4.388840   10.109470    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677418    6.575916   10.087811    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365333    6.222108   10.824747    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012439    5.798216   11.615478    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747811    5.488504   12.528987    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486586    5.124011   13.315707    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175456    4.758389   14.133583    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651715    6.576154   14.996816    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848618    4.388189   14.981357    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.421374    6.205171   15.787999    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101311    5.837786   16.600699    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.790160    5.499711   17.639018    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481770    5.109579   18.237324    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.085161    4.799739   19.116809    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.867021    7.016022   19.084015    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:02:28  -112.206647  -2.76
iter:   2 06:03:21  -114.026046  -2.80  -2.63
iter:   3 06:04:15  -112.136754  -3.19  -2.09
iter:   4 06:05:07  -112.090346  -3.99  -2.92
iter:   5 06:06:00  -112.087352c -4.59  -3.31
iter:   6 06:06:52  -112.086705c -4.99  -3.38
iter:   7 06:07:40  -112.085289c -4.94  -3.50
iter:   8 06:08:28  -112.085110c -5.56  -3.64
iter:   9 06:09:16  -112.085655c -5.57  -3.82
iter:  10 06:10:05  -112.085047c -6.00  -3.93
iter:  11 06:10:54  -112.085254c -6.27  -3.90
iter:  12 06:11:42  -112.085193c -6.40  -4.13c
iter:  13 06:12:30  -112.085062c -6.45  -4.28c
iter:  14 06:13:18  -112.085112c -7.01  -4.45c
iter:  15 06:14:07  -112.085063c -7.19  -4.48c
iter:  16 06:14:54  -112.085070c -7.26  -4.58c
iter:  17 06:15:43  -112.085075c -7.55c -4.67c

Converged after 17 iterations.

Dipole moment: (-0.870398, -2.666968, 0.221489) |e|*Ang

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

Kinetic:       -197.644051
Potential:      +34.228577
External:        +0.000000
XC:             +54.921257
Entropy (-ST):   -2.048715
Local:           -2.566501
--------------------------
Free energy:   -113.109433
Extrapolated:  -112.085075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44948    1.49166
  0   288     -0.42111    1.37686
  0   289     -0.40445    1.30324
  0   290     -0.37771    1.17747

  1   287     -0.41765    1.36191
  1   288     -0.38049    1.19093
  1   289     -0.36419    1.11133
  1   290     -0.34120    0.99683


Fermi level: -0.34183

No gap

Forces in eV/Ang:
  0 Pd   -0.00734   -0.00273   -0.00082
  1 Pd    0.00133    0.01254   -0.00034
  2 Pd    0.01436    0.00603    0.00558
  3 Au    0.00702    0.00301    0.02442
  4 Pd    0.00882    0.02301    0.01709
  5 Pd    0.00535   -0.00237   -0.00353
  6 Pd   -0.01765    0.00951   -0.00504
  7 Au   -0.01218    0.00956   -0.00047
  8 Pd    0.01805    0.00271    0.01302
  9 Pd   -0.00059    0.00610    0.01621
 10 Pd    0.01797    0.00015    0.00478
 11 Au    0.02184   -0.00618   -0.01485
 12 Pd   -0.02577   -0.00365   -0.01715
 13 Pd   -0.00288    0.00884    0.00415
 14 Au    0.01783   -0.00719   -0.00473
 15 Pd    0.02111    0.00124   -0.02102
 16 Pd    0.00028    0.01124   -0.00524
 17 Pd   -0.01135    0.00744    0.00159
 18 Pd   -0.03415    0.00286    0.01144
 19 Au   -0.01998   -0.01422    0.00108
 20 Pd    0.00193   -0.00040   -0.00944
 21 Pd    0.00766    0.00540   -0.00950
 22 Pd    0.00149    0.00091   -0.02841
 23 Pd   -0.01163    0.00211   -0.00995
 24 Pd   -0.01036    0.00905    0.01917
 25 Pd   -0.00280   -0.01207    0.02471
 26 Pd    0.01265   -0.02101    0.00756
 27 Pd    0.02819    0.00320   -0.01065
 28 Pd   -0.01768   -0.00749   -0.00480
 29 Pd    0.01333   -0.01054   -0.02118
 30 Pd    0.01095   -0.00365    0.01154
 31 Au   -0.00145   -0.00555    0.00917
 32 Pd   -0.02105   -0.01502    0.00810
 33 Pd   -0.00682   -0.01746   -0.02426
 34 Pd   -0.01881    0.00643    0.01348
 35 Au   -0.01349   -0.00911    0.00000
 36 Pd    0.01454    0.00088   -0.02258
 37 Au   -0.00449   -0.00439    0.00517
 38 Au    0.01604    0.01070    0.02735

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.249    22.249   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    110.617   110.617   1.3% ||
Hamiltonian:                                17.669     0.104   0.0% |
 Atomic:                                     2.279     0.889   0.0% |
  XC Correction:                             1.390     1.390   0.0% |
 Calculate atomic Hamiltonians:              9.369     9.369   0.1% |
 Communicate:                                0.225     0.225   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 5.619     5.619   0.1% |
LCAO initialization:                        67.278     0.449   0.0% |
 LCAO eigensolver:                           5.379     0.001   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.142     0.142   0.0% |
  Orbital Layouts:                           0.284     0.284   0.0% |
  Potential matrix:                          4.836     4.836   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              59.766    59.766   0.7% |
 Set positions (LCAO WFS):                   1.683     0.371   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.834     0.834   0.0% |
  ST tci:                                    0.362     0.362   0.0% |
  mktci:                                     0.112     0.112   0.0% |
PWDescriptor:                                0.476     0.476   0.0% |
Redistribute:                                0.091     0.091   0.0% |
SCF-cycle:                                8002.693   134.445   1.6% ||
 Davidson:                                6944.747  1468.168  17.8% |------|
  Apply H:                                 596.556   583.619   7.1% |--|
   HMM T:                                   12.937    12.937   0.2% |
  Subspace diag:                          1167.460     0.045   0.0% |
   calc_h_matrix:                          815.001   212.740   2.6% ||
    Apply H:                               602.260   588.206   7.1% |--|
     HMM T:                                 14.055    14.055   0.2% |
   diagonalize:                             20.928    20.928   0.3% |
   rotate_psi:                             331.487   331.487   4.0% |-|
  calc. matrices:                         2548.222  1355.377  16.4% |------|
   Apply H:                               1192.845  1166.744  14.1% |-----|
    HMM T:                                  26.102    26.102   0.3% |
  diagonalize:                             518.983   518.983   6.3% |--|
  rotate_psi:                              645.358   645.358   7.8% |--|
 Density:                                  532.513     0.008   0.0% |
  Atomic density matrices:                   1.730     1.730   0.0% |
  Mix:                                     218.067   218.067   2.6% ||
  Multipole moments:                         0.146     0.146   0.0% |
  Pseudo density:                          312.562   312.554   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              362.476     2.056   0.0% |
  Atomic:                                   53.713    26.779   0.3% |
   XC Correction:                           26.934    26.934   0.3% |
  Calculate atomic Hamiltonians:           185.675   185.675   2.2% ||
  Communicate:                               5.564     5.564   0.1% |
  Poisson:                                   1.315     1.315   0.0% |
  XC 3D grid:                              114.153   114.153   1.4% ||
 Orthonormalize:                            28.512     0.003   0.0% |
  calc_s_matrix:                             4.870     4.870   0.1% |
  inverse-cholesky:                          0.538     0.538   0.0% |
  projections:                              15.437    15.437   0.2% |
  rotate_psi_s:                              7.663     7.663   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      42.272    42.272   0.5% |
-------------------------------------------------------------------
Total:                                              8263.348 100.0%

Memory usage: 921.71 MiB
Date: Mon Mar 27 06:15:57 2023
