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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 04:01:50 2023
Arch:   x86_64
Pid:    68034
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 ...

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

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

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

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Au     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:03:44  -145.740659
iter:   2 04:04:27  -135.465253  -1.27  -1.20
iter:   3 04:05:08  -131.785168  -1.56  -1.27
iter:   4 04:05:52  -166.905961  -0.80  -1.30
iter:   5 04:06:34  -125.985270  -0.85  -1.24
iter:   6 04:07:16  -117.259500  -1.68  -1.68
iter:   7 04:07:58  -114.206921  -2.13  -1.77
iter:   8 04:08:40  -113.111688  -1.80  -1.85
iter:   9 04:09:21  -112.934575  -2.64  -1.97
iter:  10 04:10:02  -112.895262c -2.70  -2.00
iter:  11 04:10:45  -112.262266  -2.88  -2.04
iter:  12 04:11:26  -112.166267  -3.03  -2.12
iter:  13 04:12:07  -112.078646c -3.02  -2.23
iter:  14 04:12:49  -112.033231c -3.21  -2.38
iter:  15 04:13:33  -112.021014c -3.54  -2.58
iter:  16 04:14:15  -111.964270c -3.88  -2.63
iter:  17 04:14:57  -111.952854c -4.11  -2.83
iter:  18 04:15:40  -111.948757c -4.34  -2.96
iter:  19 04:16:22  -111.946767c -4.31  -3.02
iter:  20 04:17:05  -111.945332c -5.13  -3.09
iter:  21 04:17:46  -111.948045c -5.13  -3.13
iter:  22 04:18:29  -111.945261c -5.35  -3.13
iter:  23 04:19:12  -111.946241c -5.45  -3.22
iter:  24 04:19:53  -111.946939c -5.03  -3.27
iter:  25 04:20:35  -111.947262c -5.58  -3.41
iter:  26 04:21:17  -111.946528c -5.27  -3.51
iter:  27 04:22:00  -111.945473c -5.47  -3.65
iter:  28 04:22:41  -111.945568c -6.30  -3.73
iter:  29 04:23:23  -111.945216c -6.32  -3.87
iter:  30 04:24:07  -111.945379c -5.82  -3.95
iter:  31 04:24:48  -111.945427c -6.69  -4.13c
iter:  32 04:25:29  -111.945535c -6.85  -4.22c
iter:  33 04:26:11  -111.945588c -7.05  -4.38c
iter:  34 04:26:53  -111.945470c -7.50c -4.49c

Converged after 34 iterations.

Dipole moment: (0.335219, -0.597103, 0.060157) |e|*Ang

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

Kinetic:       -193.316427
Potential:      +30.322264
External:        +0.000000
XC:             +54.643815
Entropy (-ST):   -2.124523
Local:           -2.532861
--------------------------
Free energy:   -113.007732
Extrapolated:  -111.945470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44307    1.46247
  0   288     -0.42980    1.40873
  0   289     -0.39598    1.25898
  0   290     -0.38697    1.21649

  1   287     -0.41106    1.32782
  1   288     -0.38726    1.21787
  1   289     -0.37202    1.14419
  1   290     -0.34993    1.03472


Fermi level: -0.34298

No gap

Forces in eV/Ang:
  0 Au    0.23881    0.15071   -0.18552
  1 Pd    0.09948   -0.02142    0.33380
  2 Pd    0.12702    0.17169    0.08927
  3 Pd   -0.11345   -0.02679    0.06930
  4 Pd   -0.09753    0.01589   -0.17286
  5 Au   -0.17021    0.39853   -0.82088
  6 Pd   -0.07660   -0.18041    0.14034
  7 Pd    0.27236    0.28306    0.14833
  8 Pd   -0.06431    0.27871   -0.05068
  9 Pd   -0.22936   -0.05887   -0.15416
 10 Pd    0.19400    0.25482    0.23215
 11 Au   -0.08759   -0.12397    0.23561
 12 Pd   -0.14575    0.04452   -0.23290
 13 Pd    0.18652   -0.04052    0.07077
 14 Au   -0.13912    0.13830    0.15906
 15 Pd    0.07373    0.21125   -0.07102
 16 Pd   -0.01588    0.02506   -0.11317
 17 Pd    0.05462    0.19839   -0.14202
 18 Au    0.41823    0.12520    0.12730
 19 Pd    0.07522    0.17160    0.24307
 20 Pd    0.20744   -0.09791    0.12801
 21 Pd   -0.10745    0.02935   -0.01056
 22 Pd   -0.24901   -0.08215   -0.08940
 23 Au   -0.11219    0.38462    0.36925
 24 Au    0.10854   -0.37006   -0.36521
 25 Pd    0.23895    0.06287    0.10832
 26 Pd   -0.41026   -0.16277   -0.13670
 27 Au   -0.22628   -0.45677   -0.17708
 28 Pd    0.23745    0.03842    0.33458
 29 Pd   -0.09835   -0.16828    0.01829
 30 Pd    0.05645   -0.18080    0.24495
 31 Pd   -0.02277   -0.22176   -0.13441
 32 Pd   -0.08612    0.12715   -0.12086
 33 Pd   -0.01523   -0.22249    0.16080
 34 Pd   -0.08569   -0.31941   -0.10592
 35 Pd    0.19296   -0.20568    0.23191
 36 Pd   -0.04432    0.05381   -0.15350
 37 Pd   -0.06550    0.02952   -0.35110
 38 Au   -0.11748   -0.26252    0.06612

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.303530    0.015071   10.050461    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084429    2.196070   10.102393    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600102    4.047224   10.897167    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781222    1.829165   10.895169    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269896    3.665276   11.690179    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467795    1.505328   11.625377    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964238    3.279277   12.540723    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.204301    1.127412   12.541522    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683552    2.958820   13.340847    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872215    0.726850   13.330499    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401632    2.590062   14.188355    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.578641    0.353972   14.188701    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059906    2.202664   14.961075    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298301   -0.004052   14.991442    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.778655    1.845673   15.819497    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594773    4.051180   15.796488    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483228    1.467981   16.611499    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285111    3.683525   16.608614    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.218888    1.111626   17.454771    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979420    3.314478   17.466348    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915895    0.722947   18.274067    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679239    2.933884   18.260210    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562499    0.358154   19.071551    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.371013    2.603042   19.117416    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880168    4.359418   10.032492    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688041    6.600923   10.079846    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.341207    6.211991   10.874570    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.051853    5.816222   11.689756    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.790475    5.499372   12.560148    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.474981    5.112334   13.347744    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182710    4.744712   14.189635    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661870    6.572460   14.970925    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860702    4.409139   14.972279    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380709    6.206018   15.819670    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.065912    5.829958   16.612224    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786026    5.474962   17.465232    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480384    5.134542   18.245916    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.170515    4.765745   19.045381    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.960150    6.934753   19.087104    ( 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 04:27:58  -115.581692  -1.50
iter:   2 04:28:41  -132.983207  -1.56  -1.93
iter:   3 04:29:24  -114.046893  -2.15  -1.57
iter:   4 04:30:07  -112.585150  -2.43  -2.08
iter:   5 04:30:48  -112.343857  -3.07  -2.39
iter:   6 04:31:31  -112.328016c -3.12  -2.53
iter:   7 04:32:15  -112.237117c -3.37  -2.56
iter:   8 04:32:57  -112.209102c -3.81  -2.75
iter:   9 04:33:38  -112.204684c -4.41  -2.95
iter:  10 04:34:22  -112.199597c -4.51  -3.03
iter:  11 04:35:05  -112.198515c -4.76  -3.12
iter:  12 04:35:46  -112.198716c -4.81  -3.21
iter:  13 04:36:28  -112.200136c -4.92  -3.28
iter:  14 04:37:12  -112.198517c -5.40  -3.38
iter:  15 04:37:54  -112.198071c -5.32  -3.50
iter:  16 04:38:36  -112.197988c -5.45  -3.68
iter:  17 04:39:19  -112.197584c -5.77  -3.77
iter:  18 04:40:02  -112.197719c -6.12  -3.87
iter:  19 04:40:46  -112.197256c -6.36  -3.89
iter:  20 04:41:27  -112.197290c -6.84  -3.99
iter:  21 04:42:11  -112.197169c -6.73  -4.03c
iter:  22 04:42:53  -112.197144c -6.57  -4.09c
iter:  23 04:43:35  -112.197232c -6.76  -4.19c
iter:  24 04:44:18  -112.197244c -7.07  -4.30c
iter:  25 04:45:00  -112.197396c -7.00  -4.35c
iter:  26 04:45:43  -112.197289c -7.36  -4.32c
iter:  27 04:46:24  -112.197295c -7.39  -4.45c
iter:  28 04:47:07  -112.197262c -7.26  -4.50c
iter:  29 04:47:50  -112.197228c -7.63c -4.63c

Converged after 29 iterations.

Dipole moment: (-1.614116, -0.780293, 0.082759) |e|*Ang

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

Kinetic:       -196.863807
Potential:      +32.809460
External:        +0.000000
XC:             +55.515317
Entropy (-ST):   -2.124020
Local:           -2.596188
--------------------------
Free energy:   -113.259238
Extrapolated:  -112.197228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44733    1.43711
  0   288     -0.43864    1.40133
  0   289     -0.41006    1.27506
  0   290     -0.39819    1.21933

  1   287     -0.42356    1.33622
  1   288     -0.39685    1.21296
  1   289     -0.38044    1.13340
  1   290     -0.36125    1.03825


Fermi level: -0.35360

No gap

Forces in eV/Ang:
  0 Au    0.24074    0.03107    0.08488
  1 Pd    0.05737   -0.00969    0.17592
  2 Pd   -0.05583    0.15321   -0.03406
  3 Pd   -0.02857   -0.00344    0.04530
  4 Pd   -0.08442   -0.01430   -0.07384
  5 Au   -0.01943   -0.09952   -0.22772
  6 Pd    0.04972    0.08151    0.02509
  7 Pd   -0.24133   -0.06829    0.01376
  8 Pd    0.02657   -0.09671    0.04324
  9 Pd    0.08627    0.01432    0.08919
 10 Pd   -0.08640   -0.07420   -0.07027
 11 Au    0.03556    0.04042   -0.19108
 12 Pd    0.04277   -0.02594    0.09280
 13 Pd   -0.03082    0.01197   -0.03741
 14 Au   -0.11989    0.03361   -0.02467
 15 Pd   -0.04291   -0.00630   -0.01322
 16 Pd    0.12322    0.03645    0.10658
 17 Pd    0.00137   -0.12992    0.08806
 18 Au    0.06679    0.05598    0.18291
 19 Pd    0.06932    0.06112    0.13585
 20 Pd    0.08847   -0.05655    0.06056
 21 Pd    0.01242   -0.00994    0.02876
 22 Pd   -0.01444    0.05583   -0.07041
 23 Au   -0.07898    0.04062    0.10444
 24 Au    0.13356   -0.04825   -0.11136
 25 Pd   -0.02064   -0.06766    0.02556
 26 Pd   -0.06723    0.03310    0.00522
 27 Au   -0.04607    0.07095   -0.18027
 28 Pd   -0.11842   -0.00669   -0.08418
 29 Pd    0.10010   -0.01002    0.02222
 30 Pd    0.02111    0.03766   -0.03960
 31 Pd    0.06364    0.02231    0.06388
 32 Pd   -0.02794   -0.00732    0.04253
 33 Pd   -0.02283    0.01259   -0.01683
 34 Pd    0.13046    0.07014   -0.04834
 35 Pd    0.04950   -0.03625    0.12455
 36 Pd   -0.05715   -0.00536   -0.01783
 37 Pd   -0.08603    0.01478   -0.18198
 38 Au   -0.14634   -0.09934   -0.12760

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.333753    0.021279   10.055926    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092451    2.194626   10.127545    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596604    4.066839   10.895259    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775997    1.828283   10.901324    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259031    3.664059   11.678991    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462451    1.502405   11.585336    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968056    3.284482   12.546095    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.183854    1.125591   12.545842    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685143    2.953890   13.344475    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876983    0.727241   13.337026    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396170    2.587069   14.185343    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.580741    0.355888   14.172896    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061653    2.200760   14.966472    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298610   -0.003558   14.988822    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.763215    1.851912   15.819933    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591624    4.054575   15.793714    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496039    1.472343   16.620667    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286308    3.673514   16.615254    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.234049    1.119995   17.476692    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988247    3.324287   17.485488    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929305    0.715043   18.282978    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678494    2.933392   18.263068    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556169    0.362515   19.062336    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.360447    2.614770   19.135641    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.896474    4.347159   10.013609    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690443    6.594931   10.084652    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.326153    6.212381   10.872494    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.042594    5.814983   11.667158    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.782440    5.499399   12.557627    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483744    5.108028   13.350461    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186044    4.745241   14.190135    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668206    6.570566   14.975138    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856071    4.410807   14.974480    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377986    6.203076   15.820973    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.078150    5.831277   16.605040    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.795010    5.467144   17.482954    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473447    5.135007   18.241064    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160096    4.767887   19.019252    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.942311    6.919125   19.074794    ( 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 04:48:55  -112.894741  -2.28
iter:   2 04:49:37  -114.268148  -2.35  -2.29
iter:   3 04:50:19  -113.128195  -2.66  -2.11
iter:   4 04:51:00  -112.300298  -3.41  -2.27
iter:   5 04:51:39  -112.282130  -3.97  -2.97
iter:   6 04:52:22  -112.275385c -4.45  -3.05
iter:   7 04:53:05  -112.273472c -4.43  -3.20
iter:   8 04:53:48  -112.272016c -4.87  -3.35
iter:   9 04:54:30  -112.272864c -5.31  -3.53
iter:  10 04:55:13  -112.271968c -5.50  -3.55
iter:  11 04:55:56  -112.271730c -5.41  -3.57
iter:  12 04:56:38  -112.271762c -5.84  -3.84
iter:  13 04:57:21  -112.271631c -6.16  -3.95
iter:  14 04:58:03  -112.271583c -6.10  -4.05c
iter:  15 04:58:45  -112.271496c -6.68  -4.16c
iter:  16 04:59:27  -112.271504c -6.86  -4.29c
iter:  17 05:00:09  -112.271406c -7.01  -4.33c
iter:  18 05:00:53  -112.271492c -7.11  -4.38c
iter:  19 05:01:35  -112.271451c -7.33  -4.47c
iter:  20 05:02:17  -112.271460c -7.63c -4.66c

Converged after 20 iterations.

Dipole moment: (-1.665329, -0.549064, 0.056951) |e|*Ang

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

Kinetic:       -197.880480
Potential:      +33.572042
External:        +0.000000
XC:             +55.655326
Entropy (-ST):   -2.115280
Local:           -2.560709
--------------------------
Free energy:   -113.329100
Extrapolated:  -112.271460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44794    1.41817
  0   288     -0.44030    1.38616
  0   289     -0.41421    1.26993
  0   290     -0.40559    1.22953

  1   287     -0.42681    1.32729
  1   288     -0.40276    1.21609
  1   289     -0.38416    1.12590
  1   290     -0.36865    1.04895


Fermi level: -0.35885

No gap

Forces in eV/Ang:
  0 Au    0.17261   -0.02722    0.01697
  1 Pd    0.05860    0.03315    0.10679
  2 Pd   -0.05139    0.01348    0.00388
  3 Pd    0.00350    0.00551    0.03575
  4 Pd   -0.03944   -0.00905   -0.02434
  5 Au   -0.04163   -0.05203   -0.14489
  6 Pd   -0.00846    0.06961    0.01355
  7 Pd   -0.11906   -0.02673    0.06122
  8 Pd    0.04715   -0.04616   -0.00749
  9 Pd   -0.02070    0.00344    0.05790
 10 Pd   -0.05221   -0.05540   -0.06032
 11 Au    0.04829    0.05162   -0.05708
 12 Pd   -0.02422   -0.02208    0.07998
 13 Pd   -0.02028    0.02523    0.00175
 14 Au    0.04996   -0.02058    0.01938
 15 Pd   -0.03229   -0.06880   -0.00244
 16 Pd    0.02596   -0.00370    0.01623
 17 Pd    0.00521   -0.07976    0.00423
 18 Au    0.04911    0.01520    0.11976
 19 Pd    0.04424    0.01700    0.09228
 20 Pd    0.01417   -0.00309    0.03020
 21 Pd    0.02513   -0.02692    0.01549
 22 Pd    0.03034    0.04397   -0.04146
 23 Au   -0.05730   -0.02347    0.07402
 24 Au    0.06139   -0.00270   -0.05437
 25 Pd   -0.03055   -0.01572    0.02875
 26 Pd    0.01819    0.04473   -0.00580
 27 Au   -0.02151    0.00775   -0.13478
 28 Pd   -0.08055   -0.00234   -0.04910
 29 Pd    0.03431    0.01228    0.01252
 30 Pd   -0.01023    0.03134   -0.06756
 31 Pd   -0.01432    0.01633    0.06033
 32 Pd    0.02045    0.00807    0.04434
 33 Pd    0.06750    0.04420   -0.07618
 34 Pd    0.07113    0.07262   -0.08239
 35 Pd    0.00754    0.02881    0.05554
 36 Pd   -0.02028   -0.02312    0.01049
 37 Pd   -0.09729    0.00422   -0.08002
 38 Au   -0.10869   -0.03422   -0.07889

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.362217    0.027126   10.061073    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100005    2.193266   10.151233    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593310    4.085312   10.893463    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771076    1.827453   10.907122    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248799    3.662914   11.668455    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.457417    1.499652   11.547624    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971652    3.289383   12.551154    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164596    1.123876   12.549911    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686640    2.949246   13.347891    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881474    0.727609   13.343173    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391024    2.584249   14.182506    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.582718    0.357693   14.158011    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063299    2.198967   14.971554    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298902   -0.003092   14.986354    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.748673    1.857789   15.820343    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588658    4.057773   15.791101    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508105    1.476451   16.629301    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287436    3.664086   16.621509    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.248327    1.127877   17.497338    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996560    3.333526   17.503514    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.941935    0.707599   18.291371    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677791    2.932927   18.265760    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550207    0.366623   19.053656    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.350495    2.625815   19.152805    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.911832    4.335614    9.995824    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692706    6.589288   10.089178    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.311975    6.212749   10.870540    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.033874    5.813816   11.645875    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774872    5.499424   12.555253    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491998    5.103972   13.353020    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189183    4.745739   14.190605    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.674174    6.568783   14.979106    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851708    4.412379   14.976553    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375420    6.200305   15.822201    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089676    5.832519   16.598273    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803470    5.459781   17.499645    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466914    5.135445   18.236494    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150283    4.769905   18.994642    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.925510    6.904406   19.063200    ( 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 05:03:24  -112.761066  -2.34
iter:   2 05:04:07  -113.263652  -2.52  -2.35
iter:   3 05:04:51  -113.055232  -2.86  -2.27
iter:   4 05:05:34  -112.313944  -3.50  -2.28
iter:   5 05:06:17  -112.306570  -4.22  -3.04
iter:   6 05:06:59  -112.302297c -4.49  -3.10
iter:   7 05:07:41  -112.300236c -4.48  -3.22
iter:   8 05:08:24  -112.299219c -5.03  -3.43
iter:   9 05:09:07  -112.298908c -5.33  -3.54
iter:  10 05:09:50  -112.301745c -5.26  -3.64
iter:  11 05:10:34  -112.298829c -5.54  -3.47
iter:  12 05:11:17  -112.298898c -5.93  -3.78
iter:  13 05:12:00  -112.298817c -6.05  -3.93
iter:  14 05:12:41  -112.298830c -6.31  -4.09c
iter:  15 05:13:24  -112.298669c -6.39  -4.15c
iter:  16 05:14:07  -112.298567c -6.58  -4.23c
iter:  17 05:14:47  -112.298675c -6.97  -4.26c
iter:  18 05:15:28  -112.298579c -7.05  -4.30c
iter:  19 05:16:09  -112.298581c -7.18  -4.57c
iter:  20 05:16:51  -112.298580c -7.58c -4.69c

Converged after 20 iterations.

Dipole moment: (-1.740957, -0.340433, 0.034209) |e|*Ang

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

Kinetic:       -198.071086
Potential:      +33.658851
External:        +0.000000
XC:             +55.721718
Entropy (-ST):   -2.106525
Local:           -2.554800
--------------------------
Free energy:   -113.351842
Extrapolated:  -112.298580

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44993    1.40507
  0   288     -0.44200    1.37142
  0   289     -0.41867    1.26680
  0   290     -0.41136    1.23252

  1   287     -0.43002    1.31869
  1   288     -0.40845    1.21871
  1   289     -0.38821    1.12051
  1   290     -0.37517    1.05585


Fermi level: -0.36399

No gap

Forces in eV/Ang:
  0 Au    0.09375   -0.08336   -0.05345
  1 Pd    0.06090    0.07797    0.03841
  2 Pd   -0.04506   -0.12363    0.03750
  3 Pd    0.03455    0.01163    0.02668
  4 Pd   -0.00265   -0.00756    0.01880
  5 Au   -0.05636   -0.01373   -0.07203
  6 Pd   -0.05585    0.06457    0.00500
  7 Pd   -0.02507    0.00820    0.10434
  8 Pd    0.06525   -0.00417   -0.05121
  9 Pd   -0.10876   -0.00572    0.03680
 10 Pd   -0.02541   -0.03869   -0.05325
 11 Au    0.06206    0.05670    0.05391
 12 Pd   -0.08614   -0.02037    0.06794
 13 Pd   -0.01495    0.03463    0.03179
 14 Au    0.20053   -0.06893    0.05847
 15 Pd   -0.02495   -0.12834    0.00442
 16 Pd   -0.05214   -0.03849   -0.05831
 17 Pd    0.00576   -0.04246   -0.07668
 18 Au    0.03040   -0.01915    0.06442
 19 Pd    0.02329   -0.02302    0.05290
 20 Pd   -0.05920    0.04767    0.00169
 21 Pd    0.03819   -0.04333    0.00485
 22 Pd    0.07553    0.03590   -0.01002
 23 Au   -0.03589   -0.07995    0.04992
 24 Au   -0.00856    0.03644   -0.00764
 25 Pd   -0.03593    0.03509    0.02545
 26 Pd    0.10681    0.06061   -0.01758
 27 Au    0.00090   -0.04675   -0.09378
 28 Pd   -0.05370    0.00057   -0.02159
 29 Pd   -0.01976    0.03339    0.00588
 30 Pd   -0.03957    0.02854   -0.09554
 31 Pd   -0.08097    0.01516    0.05633
 32 Pd    0.06572    0.01994    0.04325
 33 Pd    0.14665    0.07296   -0.13718
 34 Pd    0.02178    0.07844   -0.12145
 35 Pd   -0.03521    0.08929   -0.00510
 36 Pd    0.01653   -0.04158    0.04295
 37 Pd   -0.11278   -0.00917    0.02421
 38 Au   -0.06594    0.03202   -0.02456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.384539    0.021456   10.057660    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109629    2.200539   10.165984    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587474    4.081133   10.896598    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772259    1.828230   10.912466    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243904    3.661668   11.665496    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.449262    1.497603   11.522638    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967466    3.297827   12.554075    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153980    1.124346   12.562472    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693819    2.947171   13.344133    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872110    0.727110   13.349386    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386460    2.579444   14.176187    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.589752    0.364058   14.157264    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055093    2.196177   14.980345    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297773    0.000564   14.988589    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.762413    1.853577   15.826667    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584931    4.046468   15.790304    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508098    1.474390   16.627027    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288590    3.655920   16.616290    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.258251    1.129570   17.513103    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002673    3.335486   17.517121    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.941768    0.709025   18.295403    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681203    2.928375   18.267418    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554898    0.371950   19.048708    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.342336    2.623095   19.165908    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.917856    4.333726    9.986739    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690389    6.590452   10.093893    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.316005    6.218826   10.867712    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.029824    5.807937   11.626787    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766439    5.499546   12.552486    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493483    5.105342   13.354764    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186631    4.748599   14.181472    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668559    6.569230   14.986368    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856332    4.415264   14.981678    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389130    6.206172   15.809064    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096824    5.840569   16.582853    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803884    5.465311   17.506776    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465659    5.131499   18.238627    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.134460    4.769902   18.985808    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.911292    6.900826   19.055715    ( 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 05:17:55  -112.455036  -2.53
iter:   2 05:18:37  -112.814876  -3.08  -2.67
iter:   3 05:19:18  -112.475281  -3.32  -2.37
iter:   4 05:20:01  -112.333484  -4.10  -2.62
iter:   5 05:20:45  -112.331271c -4.64  -3.19
iter:   6 05:21:26  -112.329402c -4.66  -3.27
iter:   7 05:22:07  -112.329079c -4.94  -3.41
iter:   8 05:22:47  -112.328864c -5.28  -3.53
iter:   9 05:23:23  -112.329527c -5.46  -3.67
iter:  10 05:24:02  -112.329137c -5.70  -3.54
iter:  11 05:24:43  -112.328781c -5.94  -3.77
iter:  12 05:25:25  -112.328694c -6.09  -3.90
iter:  13 05:26:06  -112.328505c -6.12  -4.03c
iter:  14 05:26:49  -112.328425c -6.53  -4.16c
iter:  15 05:27:28  -112.328457c -6.82  -4.22c
iter:  16 05:28:11  -112.328328c -7.00  -4.21c
iter:  17 05:28:53  -112.328403c -6.83  -4.17c
iter:  18 05:29:34  -112.328414c -7.19  -4.37c
iter:  19 05:30:15  -112.328447c -7.36  -4.45c
iter:  20 05:30:57  -112.328458c -7.52c -4.54c

Converged after 20 iterations.

Dipole moment: (-0.891422, 0.002911, -0.006226) |e|*Ang

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

Kinetic:       -199.052278
Potential:      +34.458134
External:        +0.000000
XC:             +55.846135
Entropy (-ST):   -2.100051
Local:           -2.530424
--------------------------
Free energy:   -113.378483
Extrapolated:  -112.328458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45402    1.40423
  0   288     -0.44477    1.36484
  0   289     -0.42356    1.26959
  0   290     -0.41561    1.23234

  1   287     -0.43344    1.31475
  1   288     -0.41182    1.21435
  1   289     -0.39246    1.12035
  1   290     -0.37902    1.05364


Fermi level: -0.36828

No gap

Forces in eV/Ang:
  0 Au    0.02484   -0.02633   -0.05254
  1 Pd    0.00889    0.03759    0.00847
  2 Pd    0.00104   -0.04857    0.02176
  3 Pd   -0.01007    0.00542    0.01916
  4 Pd   -0.02015   -0.01491    0.01866
  5 Au    0.04929   -0.05222   -0.03993
  6 Pd   -0.01861    0.00490    0.04898
  7 Pd   -0.00209    0.01091    0.01067
  8 Pd   -0.01529    0.01016   -0.02283
  9 Pd   -0.05544    0.01392    0.03898
 10 Pd    0.00212    0.02315   -0.04179
 11 Au    0.02403    0.00368   -0.04768
 12 Pd    0.02448    0.03118    0.05939
 13 Pd   -0.00275   -0.00389    0.00503
 14 Au    0.03555   -0.04066    0.00090
 15 Pd    0.03324   -0.00030    0.02143
 16 Pd    0.02125    0.00215   -0.01476
 17 Pd   -0.00506    0.01997   -0.04453
 18 Au   -0.02573    0.02614    0.03168
 19 Pd    0.00813    0.00072   -0.00305
 20 Pd   -0.00412    0.00917   -0.00035
 21 Pd    0.01707    0.01072    0.02243
 22 Pd    0.00334   -0.02129   -0.00637
 23 Au   -0.00204   -0.04981    0.00554
 24 Au   -0.00926    0.02628    0.00076
 25 Pd    0.03124    0.03123    0.04495
 26 Pd    0.03766    0.01888    0.01293
 27 Au   -0.00034    0.00002   -0.04959
 28 Pd   -0.01735   -0.00596    0.01286
 29 Pd   -0.05432    0.05792   -0.01096
 30 Pd   -0.00340   -0.00965   -0.06730
 31 Pd   -0.01015   -0.00207    0.03449
 32 Pd    0.03141   -0.05914    0.02027
 33 Pd    0.02253   -0.02683   -0.01071
 34 Pd   -0.01866   -0.02173   -0.02869
 35 Pd   -0.01187    0.03355   -0.00657
 36 Pd    0.02061   -0.00624   -0.03098
 37 Pd   -0.06766   -0.01112    0.01023
 38 Au   -0.03228    0.01495    0.02580

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.397630    0.017275   10.050482    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114449    2.207240   10.174299    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585629    4.076081   10.900097    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770624    1.829029   10.917184    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238617    3.659261   11.665685    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.452642    1.490134   11.505435    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964310    3.301341   12.561907    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148474    1.125803   12.567929    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694005    2.947453   13.340540    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.862796    0.728785   13.356844    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384909    2.580858   14.168785    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595021    0.366476   14.149156    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056100    2.199220   14.990988    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297226    0.001122   14.989587    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.768957    1.847951   15.828671    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587845    4.043771   15.792488    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512335    1.474617   16.625511    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288425    3.655136   16.609801    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.259672    1.134457   17.524221    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006498    3.337356   17.522882    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.942861    0.709634   18.297588    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684221    2.928444   18.271106    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555779    0.371162   19.045382    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.338504    2.617462   19.172589    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.920306    4.334980    9.981917    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694167    6.594133   10.101623    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.320032    6.222928   10.868284    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.027460    5.805943   11.612327    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761013    5.498832   12.553232    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487870    5.112617   13.354163    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185898    4.748129   14.170410    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666416    6.568763   14.993278    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861092    4.408692   14.985926    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395536    6.203898   15.804245    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097806    5.840017   16.573956    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803612    5.470170   17.510105    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467135    5.129673   18.234583    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120061    4.768732   18.981433    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.901012    6.899800   19.055542    ( 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 05:32:01  -112.352571  -2.88
iter:   2 05:32:41  -112.370669  -3.78  -3.15
iter:   3 05:33:22  -112.359888c -4.18  -2.94
iter:   4 05:34:03  -112.342575c -4.68  -3.06
iter:   5 05:34:45  -112.342128c -5.03  -3.45
iter:   6 05:35:25  -112.341337c -5.09  -3.51
iter:   7 05:36:02  -112.341210c -5.32  -3.67
iter:   8 05:36:40  -112.341190c -5.63  -3.82
iter:   9 05:37:20  -112.342639c -5.72  -3.94
iter:  10 05:38:04  -112.341167c -6.03  -3.67
iter:  11 05:38:44  -112.341216c -6.34  -4.03c
iter:  12 05:39:27  -112.341141c -6.50  -4.19c
iter:  13 05:40:10  -112.341092c -6.64  -4.30c
iter:  14 05:40:50  -112.341042c -6.96  -4.46c
iter:  15 05:41:32  -112.341021c -7.14  -4.56c
iter:  16 05:42:14  -112.341025c -7.31  -4.63c
iter:  17 05:42:57  -112.341046c -7.61c -4.71c

Converged after 17 iterations.

Dipole moment: (-0.593143, 0.234789, -0.033666) |e|*Ang

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

Kinetic:       -199.045274
Potential:      +34.416330
External:        +0.000000
XC:             +55.873838
Entropy (-ST):   -2.097122
Local:           -2.537379
--------------------------
Free energy:   -113.389607
Extrapolated:  -112.341046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45517    1.40327
  0   288     -0.44551    1.36206
  0   289     -0.42568    1.27299
  0   290     -0.41627    1.22893

  1   287     -0.43500    1.31555
  1   288     -0.41295    1.21312
  1   289     -0.39352    1.11871
  1   290     -0.38000    1.05164


Fermi level: -0.36966

No gap

Forces in eV/Ang:
  0 Au    0.02369   -0.00257   -0.04471
  1 Pd   -0.01341    0.01988    0.00611
  2 Pd    0.00496   -0.01127    0.00887
  3 Pd    0.00234    0.01489    0.02223
  4 Pd   -0.01240    0.00544    0.00676
  5 Au    0.03562   -0.02518   -0.02295
  6 Pd   -0.00647   -0.00645    0.01172
  7 Pd    0.01299    0.00238   -0.01178
  8 Pd   -0.00167   -0.00651    0.00060
  9 Pd   -0.01443    0.01475    0.02773
 10 Pd   -0.00158    0.02652   -0.01220
 11 Au    0.00302    0.00319   -0.03022
 12 Pd    0.00089    0.01012    0.03596
 13 Pd    0.01097   -0.00633    0.00479
 14 Au    0.02889   -0.02650    0.00705
 15 Pd    0.01465   -0.00121   -0.00014
 16 Pd    0.01191   -0.00009   -0.02023
 17 Pd   -0.00110    0.01030   -0.02156
 18 Au   -0.03243    0.01726    0.00899
 19 Pd    0.00696    0.00674   -0.00094
 20 Pd    0.01177    0.01031   -0.00570
 21 Pd    0.00285    0.00838    0.00324
 22 Pd   -0.01834   -0.01657   -0.01792
 23 Au   -0.00100   -0.02087   -0.01705
 24 Au    0.00693    0.01341    0.01781
 25 Pd    0.02449    0.00875    0.04388
 26 Pd   -0.00947   -0.00843    0.01307
 27 Au    0.01689   -0.01372   -0.02299
 28 Pd   -0.01765   -0.00334    0.01506
 29 Pd   -0.03525    0.03383   -0.00712
 30 Pd    0.00058    0.00768   -0.03433
 31 Pd   -0.01652   -0.00275    0.03065
 32 Pd    0.01531   -0.02189    0.01500
 33 Pd    0.00566   -0.00353   -0.01351
 34 Pd   -0.00754   -0.02513    0.00997
 35 Pd   -0.01196    0.01361   -0.00451
 36 Pd   -0.00290   -0.00554   -0.02688
 37 Pd   -0.01522   -0.00883    0.00305
 38 Au   -0.01976   -0.01248    0.02368

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.414273    0.014225   10.038764    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116593    2.215219   10.183743    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584314    4.072226   10.903782    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770256    1.832224   10.924834    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232326    3.658893   11.665657    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.458587    1.481709   11.485913    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961116    3.303750   12.568403    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144995    1.126880   12.571033    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695382    2.945650   13.338545    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.854447    0.732140   13.366869    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382664    2.585182   14.161860    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.599446    0.369550   14.138959    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055065    2.201689   15.004361    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298816    0.000990   14.991209    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.778986    1.840174   15.832209    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590820    4.040250   15.793048    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517166    1.474544   16.621223    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288476    3.654362   16.602349    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.257402    1.140642   17.535385    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011282    3.340460   17.529294    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.946344    0.711581   18.298907    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686701    2.929034   18.273817    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553331    0.369158   19.039010    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.334270    2.611412   19.176272    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.924957    4.336773    9.979976    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699997    6.597196   10.114346    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.319857    6.224420   10.870199    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.028092    5.801191   11.596400    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753165    5.497941   12.555623    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479819    5.121975   13.353134    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185372    4.749961   14.157465    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661670    6.568004   15.003681    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866627    4.402561   14.991723    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.402039    6.203293   15.797019    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099113    5.836889   16.568261    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801970    5.475408   17.513360    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466522    5.127071   18.228012    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.107070    4.766741   18.976551    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.888810    6.895278   19.057481    ( 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 05:43:59  -112.355309  -2.77
iter:   2 05:44:39  -112.351160  -3.74  -3.20
iter:   3 05:45:22  -112.351361c -4.29  -3.37
iter:   4 05:46:04  -112.353473c -4.63  -3.34
iter:   5 05:46:45  -112.349888c -4.93  -3.31
iter:   6 05:47:28  -112.349784c -5.12  -3.51
iter:   7 05:48:10  -112.349378c -5.22  -3.64
iter:   8 05:48:51  -112.349371c -5.60  -3.84
iter:   9 05:49:31  -112.349236c -5.86  -3.92
iter:  10 05:50:09  -112.350154c -5.88  -4.04c
iter:  11 05:50:52  -112.349126c -6.18  -3.79
iter:  12 05:51:33  -112.349136c -6.46  -4.18c
iter:  13 05:52:15  -112.349067c -6.75  -4.37c
iter:  14 05:52:57  -112.349088c -6.92  -4.49c
iter:  15 05:53:41  -112.349079c -7.09  -4.58c
iter:  16 05:54:22  -112.349123c -7.37  -4.70c
iter:  17 05:55:02  -112.349094c -7.63c -4.74c

Converged after 17 iterations.

Dipole moment: (-0.046117, 0.582907, -0.074124) |e|*Ang

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

Kinetic:       -199.012752
Potential:      +34.377921
External:        +0.000000
XC:             +55.871768
Entropy (-ST):   -2.093248
Local:           -2.539406
--------------------------
Free energy:   -113.395718
Extrapolated:  -112.349094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45656    1.40241
  0   288     -0.44645    1.35919
  0   289     -0.42816    1.27708
  0   290     -0.41707    1.22511

  1   287     -0.43708    1.31773
  1   288     -0.41440    1.21242
  1   289     -0.39517    1.11900
  1   290     -0.38071    1.04720


Fermi level: -0.37126

No gap

Forces in eV/Ang:
  0 Au    0.01598    0.01409   -0.02970
  1 Pd   -0.01974   -0.00050   -0.01285
  2 Pd    0.01161    0.00202    0.00358
  3 Pd    0.00805    0.00382    0.01449
  4 Pd   -0.00622    0.01024   -0.00070
  5 Au    0.02169   -0.00572   -0.00327
  6 Pd    0.00783   -0.01887    0.01216
  7 Pd    0.00846   -0.00263   -0.01777
  8 Pd   -0.00287    0.00098    0.01095
  9 Pd    0.00622    0.01159    0.02431
 10 Pd    0.01161    0.01710   -0.00649
 11 Au    0.01148   -0.01161   -0.02914
 12 Pd    0.01341    0.00405   -0.00503
 13 Pd    0.00306   -0.00618   -0.00848
 14 Au   -0.02159    0.00761   -0.00477
 15 Pd    0.00078    0.02107   -0.01479
 16 Pd    0.01615   -0.00467   -0.01606
 17 Pd   -0.00132    0.02027    0.00119
 18 Au   -0.01402   -0.00014    0.00377
 19 Pd   -0.00157   -0.00426   -0.00816
 20 Pd   -0.01141    0.00429   -0.00782
 21 Pd   -0.00485    0.01594   -0.00717
 22 Pd   -0.01815   -0.01859   -0.01307
 23 Au    0.00175    0.00707   -0.02622
 24 Au    0.01439   -0.00028    0.01657
 25 Pd    0.00578    0.00940    0.02274
 26 Pd   -0.01340   -0.01233    0.00938
 27 Au    0.01119    0.00569   -0.00336
 28 Pd    0.00217   -0.00263    0.02772
 29 Pd   -0.02164    0.00946    0.00250
 30 Pd    0.01061    0.01211    0.00509
 31 Pd   -0.00462    0.00242    0.01298
 32 Pd   -0.00999   -0.01745   -0.00006
 33 Pd   -0.01640   -0.01530   -0.00906
 34 Pd   -0.00508   -0.02299    0.02180
 35 Pd   -0.00500   -0.00068   -0.00011
 36 Pd   -0.01196   -0.00106   -0.02199
 37 Pd    0.01368   -0.01792    0.00343
 38 Au   -0.00056   -0.02243    0.02342

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.613    21.613   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    102.710   102.710   1.5% ||
Hamiltonian:                                15.358     0.112   0.0% |
 Atomic:                                     2.111     0.840   0.0% |
  XC Correction:                             1.271     1.271   0.0% |
 Calculate atomic Hamiltonians:              8.006     8.006   0.1% |
 Communicate:                                0.010     0.010   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 5.059     5.059   0.1% |
LCAO initialization:                        62.965     0.399   0.0% |
 LCAO eigensolver:                           4.675     0.002   0.0% |
  Calculate projections:                     0.021     0.021   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.179     0.179   0.0% |
  Orbital Layouts:                           0.274     0.274   0.0% |
  Potential matrix:                          4.141     4.141   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              56.701    56.701   0.8% |
 Set positions (LCAO WFS):                   1.190     0.270   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.629     0.629   0.0% |
  ST tci:                                    0.225     0.225   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.478     0.478   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                                6567.254    46.430   0.7% |
 Davidson:                                5622.445  1060.610  15.6% |-----|
  Apply H:                                 617.266   602.238   8.8% |---|
   HMM T:                                   15.028    15.028   0.2% |
  Subspace diag:                           994.790     0.047   0.0% |
   calc_h_matrix:                          750.240   147.090   2.2% ||
    Apply H:                               603.150   587.761   8.6% |--|
     HMM T:                                 15.389    15.389   0.2% |
   diagonalize:                             17.687    17.687   0.3% |
   rotate_psi:                             226.817   226.817   3.3% ||
  calc. matrices:                         2108.069   891.745  13.1% |----|
   Apply H:                               1216.324  1186.981  17.4% |------|
    HMM T:                                  29.343    29.343   0.4% |
  diagonalize:                             470.905   470.905   6.9% |--|
  rotate_psi:                              370.806   370.806   5.4% |-|
 Density:                                  547.209     0.009   0.0% |
  Atomic density matrices:                   1.711     1.711   0.0% |
  Mix:                                     236.590   236.590   3.5% ||
  Multipole moments:                         0.134     0.134   0.0% |
  Pseudo density:                          308.765   308.756   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              330.617     2.338   0.0% |
  Atomic:                                   41.189    14.600   0.2% |
   XC Correction:                           26.588    26.588   0.4% |
  Calculate atomic Hamiltonians:           178.802   178.802   2.6% ||
  Communicate:                               0.970     0.970   0.0% |
  Poisson:                                   1.251     1.251   0.0% |
  XC 3D grid:                              106.067   106.067   1.6% ||
 Orthonormalize:                            20.553     0.004   0.0% |
  calc_s_matrix:                             3.195     3.195   0.0% |
  inverse-cholesky:                          0.331     0.331   0.0% |
  projections:                              11.829    11.829   0.2% |
  rotate_psi_s:                              5.194     5.194   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.956    35.956   0.5% |
-------------------------------------------------------------------
Total:                                              6806.386 100.0%

Memory usage: 921.56 MiB
Date: Mon Mar 27 05:55:17 2023
