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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 04:35:46 2023
Arch:   x86_64
Pid:    77150
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: -8387214.729386

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: 174.71 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 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 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 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 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 Au     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 04:38:09  -145.746373
iter:   2 04:38:53  -136.220430  -1.30  -1.20
iter:   3 04:39:41  -137.435373  -1.49  -1.27
iter:   4 04:40:34  -156.770604  -0.94  -1.27
iter:   5 04:41:18  -130.963413  -0.68  -1.25
iter:   6 04:42:04  -118.989829  -1.67  -1.66
iter:   7 04:42:43  -115.048949  -1.74  -1.77
iter:   8 04:43:30  -114.854604  -2.31  -1.80
iter:   9 04:44:12  -113.733592  -2.13  -1.88
iter:  10 04:44:58  -112.563206  -2.36  -1.99
iter:  11 04:45:42  -112.436679  -3.00  -2.11
iter:  12 04:46:24  -112.346602c -3.22  -2.14
iter:  13 04:47:18  -112.287808c -2.97  -2.22
iter:  14 04:48:11  -112.363612c -3.09  -2.34
iter:  15 04:48:54  -112.160999c -3.52  -2.37
iter:  16 04:49:41  -112.144138c -3.69  -2.64
iter:  17 04:50:24  -112.140680c -3.90  -2.75
iter:  18 04:51:11  -112.139863c -4.12  -2.84
iter:  19 04:51:55  -112.129288c -4.32  -2.86
iter:  20 04:52:40  -112.130557c -4.71  -2.98
iter:  21 04:53:27  -112.128338c -4.78  -3.00
iter:  22 04:54:09  -112.126942c -4.91  -3.06
iter:  23 04:54:56  -112.127330c -5.15  -3.14
iter:  24 04:55:38  -112.127010c -5.24  -3.18
iter:  25 04:56:24  -112.129469c -5.02  -3.29
iter:  26 04:57:12  -112.127425c -5.42  -3.31
iter:  27 04:57:54  -112.126474c -5.88  -3.55
iter:  28 04:58:39  -112.126247c -5.76  -3.72
iter:  29 04:59:22  -112.126168c -6.16  -4.06c
iter:  30 05:00:09  -112.126126c -6.49  -4.05c
iter:  31 05:00:56  -112.126110c -6.81  -4.44c
iter:  32 05:01:37  -112.126183c -6.89  -4.43c
iter:  33 05:02:25  -112.126119c -7.64c -4.40c

Converged after 33 iterations.

Dipole moment: (-1.908803, -0.140344, -0.069553) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -184.735401
Potential:      +19.518191
External:        +0.000000
XC:             +56.978443
Entropy (-ST):   -2.171035
Local:           -2.801835
--------------------------
Free energy:   -113.211636
Extrapolated:  -112.126119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38779    1.35988
  0   291     -0.36955    1.27803
  0   292     -0.35782    1.22306
  0   293     -0.33125    1.09374

  1   290     -0.36624    1.26269
  1   291     -0.35898    1.22856
  1   292     -0.33611    1.11777
  1   293     -0.30353    0.95546


Fermi level: -0.31244

No gap

Forces in eV/Ang:
  0 Pd    0.17984    0.13734    0.41067
  1 Pd    0.06764    0.07184    0.40787
  2 Pd    0.07407   -0.06085    0.15302
  3 Pd    0.09015    0.18567    0.11104
  4 Pd   -0.21189   -0.19643   -0.32458
  5 Pd   -0.12655    0.16994   -0.25909
  6 Pd    0.07589   -0.20397   -0.11776
  7 Pd   -0.04205    0.28858   -0.13049
  8 Pd    0.08577    0.06350   -0.12779
  9 Pd    0.05404    0.01940    0.04311
 10 Pd   -0.15221    0.04761    0.02641
 11 Pd   -0.21764    0.17166   -0.04420
 12 Pd   -0.04080   -0.01591   -0.03820
 13 Au    0.23776    0.29143    0.22018
 14 Au   -0.04732    0.02626   -0.47810
 15 Pd    0.13620    0.22924   -0.20831
 16 Pd    0.23778    0.02447   -0.01564
 17 Pd    0.06197   -0.07755    0.16972
 18 Pd    0.10795    0.24461    0.23528
 19 Pd   -0.25909    0.21347    0.24408
 20 Au   -0.23526   -0.16739    0.63846
 21 Au    0.08639    0.29416    0.58538
 22 Pd    0.03395   -0.12017    0.00325
 23 Pd    0.10651    0.09311   -0.23604
 24 Pd    0.00268   -0.16132    0.16186
 25 Au    0.11159   -0.10023   -0.39734
 26 Pd   -0.07852    0.02730    0.00581
 27 Au   -0.22386   -0.15179   -0.87319
 28 Pd    0.20824   -0.21418    0.13002
 29 Pd   -0.14652   -0.04010   -0.03468
 30 Au   -0.20330   -0.24371    0.23766
 31 Pd   -0.02310   -0.25587   -0.19142
 32 Pd    0.14384   -0.04379   -0.01911
 33 Pd    0.02178   -0.20576   -0.02692
 34 Pd    0.02433   -0.13231    0.18754
 35 Pd    0.02365   -0.01712    0.18353
 36 Pd    0.15423   -0.10943   -0.05812
 37 Pd   -0.19243   -0.08147   -0.41346
 38 Au   -0.12004   -0.00229   -0.14916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297633    0.013734   10.110081    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081245    2.205396   10.109801    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594807    4.023971   10.903541    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801582    1.850410   10.899343    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258460    3.644043   11.675006    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472161    1.482469   11.681555    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.979487    3.276921   12.514913    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172860    1.127964   12.513640    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698561    2.937299   13.333136    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900555    0.734677   13.350226    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367012    2.569342   14.167782    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565636    0.383535   14.160720    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070401    2.196621   14.980545    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.303425    0.029143   15.006383    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.787835    1.834469   15.755781    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601020    4.052980   15.782760    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508594    1.467921   16.621252    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285846    3.655932   16.639788    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187860    1.123567   17.465569    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.945989    3.318665   17.466449    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871626    0.715998   18.325112    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.698623    2.960365   18.319804    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590795    0.354352   19.080817    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392884    2.573891   19.056888    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869582    4.380292   10.085200    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.675305    6.584613   10.029280    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.374380    6.230997   10.888820    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.052095    5.846719   11.620145    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.787554    5.474112   12.539692    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.470164    5.125152   13.342447    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.156736    4.738422   14.188906    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661837    6.569049   14.965224    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883698    4.392045   14.982455    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384410    6.207692   15.800898    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.076915    5.848668   16.641570    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769096    5.493818   17.460394    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500239    5.118218   18.255455    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157822    4.754646   19.039146    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.959894    6.960775   19.065576    ( 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 05:03:39  -117.583406  -1.48
iter:   2 05:04:22  -143.292254  -1.33  -1.86
iter:   3 05:05:07  -115.389200  -1.85  -1.49
iter:   4 05:05:55  -112.852358  -2.31  -2.02
iter:   5 05:06:39  -112.648671  -2.85  -2.35
iter:   6 05:07:26  -112.759648c -3.05  -2.41
iter:   7 05:08:09  -112.415569  -3.50  -2.38
iter:   8 05:08:58  -112.392852  -3.61  -2.75
iter:   9 05:09:45  -112.387004c -4.03  -2.89
iter:  10 05:10:29  -112.382525c -4.50  -2.98
iter:  11 05:11:19  -112.381046c -4.88  -3.07
iter:  12 05:12:02  -112.384404c -4.51  -3.14
iter:  13 05:12:49  -112.380070c -4.90  -3.15
iter:  14 05:13:39  -112.380202c -5.36  -3.40
iter:  15 05:14:23  -112.379212c -5.13  -3.48
iter:  16 05:15:11  -112.378940c -5.31  -3.65
iter:  17 05:15:58  -112.378697c -5.81  -3.73
iter:  18 05:16:44  -112.378678c -5.96  -3.78
iter:  19 05:17:34  -112.378332c -6.06  -3.82
iter:  20 05:18:17  -112.378341c -6.58  -3.98
iter:  21 05:19:05  -112.378182c -6.50  -4.03c
iter:  22 05:19:56  -112.378153c -6.58  -4.15c
iter:  23 05:20:39  -112.378221c -6.87  -4.29c
iter:  24 05:21:28  -112.378289c -6.93  -4.45c
iter:  25 05:22:16  -112.378335c -7.33  -4.52c
iter:  26 05:23:02  -112.378312c -7.68c -4.69c

Converged after 26 iterations.

Dipole moment: (-3.854628, -2.067381, 0.158974) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.938323
Potential:      +25.765075
External:        +0.000000
XC:             +57.685802
Entropy (-ST):   -2.170556
Local:           -2.805587
--------------------------
Free energy:   -113.463590
Extrapolated:  -112.378312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39900    1.36572
  0   291     -0.38089    1.28483
  0   292     -0.36708    1.22023
  0   293     -0.34212    1.09877

  1   290     -0.37730    1.26828
  1   291     -0.36651    1.21753
  1   292     -0.34160    1.09621
  1   293     -0.31030    0.94007


Fermi level: -0.32230

No gap

Forces in eV/Ang:
  0 Pd    0.18997    0.16618    0.11459
  1 Pd    0.07596    0.04632    0.17126
  2 Pd    0.03546    0.03388   -0.02029
  3 Pd    0.05742    0.02142    0.03372
  4 Pd   -0.10785   -0.00733   -0.14081
  5 Pd   -0.07986    0.03010   -0.14775
  6 Pd   -0.05391    0.08539    0.08980
  7 Pd   -0.05268   -0.04516    0.09765
  8 Pd    0.05930    0.02352   -0.07940
  9 Pd   -0.10886   -0.08484   -0.17499
 10 Pd   -0.09568   -0.02853   -0.04459
 11 Pd    0.16402   -0.11605   -0.08398
 12 Pd    0.04133    0.01636    0.02617
 13 Au   -0.11031   -0.15460   -0.17290
 14 Au   -0.01438    0.03991    0.36399
 15 Pd   -0.00212   -0.03641    0.05585
 16 Pd   -0.10417    0.03695    0.04559
 17 Pd   -0.00119   -0.09079   -0.03407
 18 Pd    0.18677    0.06843    0.16299
 19 Pd    0.12634   -0.05734    0.12818
 20 Au    0.02890    0.08534    0.17230
 21 Au   -0.11606   -0.04183    0.12134
 22 Pd   -0.05873    0.03726   -0.06600
 23 Pd    0.04222    0.00428   -0.05858
 24 Pd    0.11237   -0.07826    0.06237
 25 Au    0.09910   -0.08644   -0.13890
 26 Pd   -0.11897    0.03068   -0.01101
 27 Au   -0.18056   -0.13269   -0.01983
 28 Pd   -0.11081    0.04706   -0.07924
 29 Pd    0.08060    0.01322   -0.09157
 30 Au    0.11670    0.10903   -0.21106
 31 Pd    0.06978    0.02414    0.10397
 32 Pd   -0.06441    0.01167    0.01072
 33 Pd   -0.04443    0.12121    0.03038
 34 Pd    0.08456   -0.00498   -0.08457
 35 Pd    0.02396   -0.04017    0.08548
 36 Pd    0.04264   -0.02921   -0.03568
 37 Pd   -0.12063   -0.02976   -0.11775
 38 Au   -0.08393    0.01442   -0.03827

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.321562    0.034199   10.131603    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090713    2.211887   10.137137    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600223    4.026059   10.905024    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809654    1.856987   10.905446    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242300    3.638676   11.652783    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460907    1.489577   11.660148    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975673    3.280998   12.521470    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166407    1.130046   12.520713    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706725    2.941229   13.321901    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890526    0.726329   13.333080    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.353514    2.567498   14.163774    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577551    0.375519   14.150969    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073733    2.197946   14.982365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.297554    0.019936   14.993607    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.785233    1.839226   15.782338    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603995    4.054578   15.783671    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503362    1.472329   16.625615    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287176    3.644692   16.640233    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209772    1.136404   17.487999    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.953022    3.317721   17.485474    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.869107    0.720928   18.357963    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.688606    2.962923   18.346122    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585497    0.355400   19.074045    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.399762    2.576519   19.045274    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881305    4.368389   10.095467    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.688205    6.573293   10.005549    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360194    6.234821   10.887813    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.028110    5.829391   11.597610    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.780940    5.473972   12.534519    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.475092    5.125583   13.332132    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.164077    4.744019   14.172580    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668536    6.565554   14.971523    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880388    4.392228   14.983119    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380311    6.215444   15.803420    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086260    5.845049   16.637192    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772136    5.489247   17.473568    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.508280    5.112621   18.250389    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.140792    4.749647   19.017232    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.948370    6.962218   19.058107    ( 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 05:24:12  -114.102011  -2.04
iter:   2 05:25:02  -123.728230  -1.82  -2.10
iter:   3 05:25:57  -113.414142  -2.22  -1.74
iter:   4 05:26:59  -112.554333  -2.90  -2.27
iter:   5 05:27:49  -112.511174  -3.44  -2.73
iter:   6 05:28:38  -112.484005c -4.11  -2.76
iter:   7 05:29:22  -112.469854c -4.50  -2.98
iter:   8 05:30:14  -112.466510c -4.41  -3.13
iter:   9 05:30:56  -112.466078c -4.77  -3.27
iter:  10 05:31:46  -112.467212c -5.19  -3.37
iter:  11 05:32:37  -112.465459c -5.51  -3.35
iter:  12 05:33:21  -112.464665c -5.03  -3.48
iter:  13 05:34:08  -112.464705c -5.63  -3.73
iter:  14 05:34:59  -112.464405c -5.91  -3.82
iter:  15 05:35:45  -112.464197c -5.85  -3.93
iter:  16 05:36:32  -112.464224c -6.40  -4.19c
iter:  17 05:37:16  -112.464164c -6.67  -4.19c
iter:  18 05:38:06  -112.464160c -6.81  -4.12c
iter:  19 05:38:56  -112.464163c -7.05  -4.41c
iter:  20 05:39:38  -112.464167c -7.20  -4.51c
iter:  21 05:40:29  -112.464190c -7.47c -4.63c

Converged after 21 iterations.

Dipole moment: (-4.835698, -2.442368, 0.206234) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.573484
Potential:      +27.031184
External:        +0.000000
XC:             +57.943630
Entropy (-ST):   -2.159811
Local:           -2.785614
--------------------------
Free energy:   -113.544096
Extrapolated:  -112.464190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40574    1.36407
  0   291     -0.38709    1.28060
  0   292     -0.37423    1.22034
  0   293     -0.35492    1.12680

  1   290     -0.38222    1.25800
  1   291     -0.37214    1.21039
  1   292     -0.34582    1.08176
  1   293     -0.31849    0.94534


Fermi level: -0.32943

No gap

Forces in eV/Ang:
  0 Pd    0.13586    0.11384    0.04740
  1 Pd    0.08334    0.02460    0.08347
  2 Pd   -0.00339    0.04784   -0.08609
  3 Pd    0.00469   -0.02375   -0.00330
  4 Pd   -0.05502   -0.01709   -0.06444
  5 Pd   -0.00941   -0.05853   -0.08789
  6 Pd   -0.02627    0.05673    0.11401
  7 Pd   -0.05136   -0.07368    0.11294
  8 Pd   -0.04807   -0.04044    0.08407
  9 Pd   -0.03229    0.01035    0.01047
 10 Pd    0.01364   -0.00141   -0.02977
 11 Pd   -0.00400    0.00440   -0.02872
 12 Pd    0.00193   -0.02527    0.03922
 13 Au   -0.01383   -0.02470   -0.03222
 14 Au    0.01753   -0.00891    0.10543
 15 Pd   -0.03700   -0.05965    0.05055
 16 Pd   -0.03758   -0.01382    0.00406
 17 Pd    0.03853   -0.02012   -0.19817
 18 Pd    0.08263   -0.03858   -0.00155
 19 Pd    0.10441   -0.01936    0.08263
 20 Au    0.03691    0.02945    0.13116
 21 Au   -0.04015   -0.02326    0.08874
 22 Pd   -0.02787    0.04187   -0.03804
 23 Pd   -0.02500   -0.02706    0.01074
 24 Pd    0.09236   -0.00212    0.02312
 25 Au    0.04795   -0.04355   -0.08607
 26 Pd   -0.06413    0.03054   -0.05522
 27 Au   -0.08231   -0.06123   -0.04180
 28 Pd   -0.08584    0.07171   -0.06653
 29 Pd    0.05840    0.03321   -0.00699
 30 Au   -0.01873    0.00728   -0.09045
 31 Pd    0.01082    0.06192    0.07378
 32 Pd    0.00383   -0.01656    0.03014
 33 Pd    0.01393    0.05525   -0.01967
 34 Pd    0.04743    0.02082   -0.12501
 35 Pd    0.03311   -0.01023    0.04449
 36 Pd   -0.04436   -0.01068   -0.03222
 37 Pd   -0.03832    0.01488   -0.02917
 38 Au   -0.07739   -0.00508   -0.00740

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357581    0.064374   10.155468    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109746    2.219998   10.169563    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603292    4.033949   10.893917    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815518    1.858923   10.909396    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.222636    3.630469   11.627084    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452249    1.485846   11.631968    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970727    3.289144   12.541411    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154385    1.123256   12.540530    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703946    2.937393   13.328509    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881378    0.724419   13.327441    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.347196    2.567114   14.157434    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579222    0.375050   14.141076    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074996    2.194196   14.989056    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.296084    0.015931   14.985653    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786183    1.840375   15.804852    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601355    4.048975   15.789267    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498309    1.472488   16.628080    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295012    3.635016   16.610573    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235086    1.139709   17.501686    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969519    3.317282   17.511461    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.870476    0.725555   18.404173    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.678659    2.964675   18.381568    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578977    0.360949   19.064722    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400460    2.574703   19.038117    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.901900    4.360103   10.106431    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.703707    6.559415    9.974532    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.341939    6.242000   10.878406    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.000163    5.809060   11.567329    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766919    5.482449   12.523164    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484758    5.130616   13.325668    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.161423    4.744203   14.153716    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673083    6.570250   14.983678    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881605    4.388959   14.988071    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381001    6.225033   15.800981    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098726    5.844803   16.617505    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779314    5.485193   17.489699    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.507065    5.106644   18.241902    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123740    4.748541   18.996121    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.928573    6.962026   19.051205    ( 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 05:41:40  -113.173207  -1.97
iter:   2 05:42:26  -116.943932  -2.22  -2.29
iter:   3 05:43:11  -113.012873  -2.55  -1.93
iter:   4 05:44:00  -112.548947  -3.30  -2.40
iter:   5 05:44:43  -112.554117  -3.70  -2.89
iter:   6 05:45:32  -112.531763c -4.09  -2.84
iter:   7 05:46:21  -112.526713c -4.33  -3.05
iter:   8 05:47:04  -112.524645c -4.59  -3.17
iter:   9 05:47:55  -112.523820c -4.94  -3.30
iter:  10 05:48:39  -112.527246c -4.96  -3.43
iter:  11 05:49:28  -112.523350c -5.21  -3.26
iter:  12 05:50:16  -112.522357c -5.36  -3.57
iter:  13 05:51:01  -112.522438c -5.82  -3.70
iter:  14 05:51:50  -112.522215c -6.07  -3.82
iter:  15 05:52:36  -112.522094c -5.87  -3.81
iter:  16 05:53:21  -112.522036c -6.19  -4.11c
iter:  17 05:54:12  -112.522250c -6.44  -4.14c
iter:  18 05:54:55  -112.522005c -6.87  -4.01c
iter:  19 05:55:42  -112.522070c -6.77  -4.27c
iter:  20 05:56:34  -112.522012c -7.04  -4.35c
iter:  21 05:57:16  -112.522063c -7.31  -4.46c
iter:  22 05:58:03  -112.522058c -7.55c -4.55c

Converged after 22 iterations.

Dipole moment: (-5.465977, -3.307286, 0.311932) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -195.437741
Potential:      +28.491499
External:        +0.000000
XC:             +58.267091
Entropy (-ST):   -2.142271
Local:           -2.771771
--------------------------
Free energy:   -113.593193
Extrapolated:  -112.522058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41688    1.36731
  0   291     -0.39735    1.27996
  0   292     -0.38387    1.21676
  0   293     -0.37187    1.15891

  1   290     -0.39217    1.25594
  1   291     -0.37940    1.19535
  1   292     -0.35420    1.07175
  1   293     -0.32825    0.94221


Fermi level: -0.33982

No gap

Forces in eV/Ang:
  0 Pd    0.04373    0.03339   -0.03775
  1 Pd    0.07011    0.01026    0.02417
  2 Pd   -0.03491   -0.01305   -0.01989
  3 Pd   -0.02429   -0.02438    0.00597
  4 Pd    0.00045   -0.03464    0.00736
  5 Pd    0.01300   -0.05004    0.01238
  6 Pd    0.00393    0.00782    0.06084
  7 Pd    0.00507   -0.02148    0.04656
  8 Pd   -0.03495    0.02280    0.03681
  9 Pd   -0.01790    0.02899    0.06851
 10 Pd    0.01263   -0.00799   -0.04623
 11 Pd   -0.03333    0.03991   -0.01366
 12 Pd    0.02435   -0.01230    0.03876
 13 Au   -0.01962   -0.00341    0.04054
 14 Au   -0.00558   -0.03370    0.02254
 15 Pd   -0.01587   -0.02363    0.02460
 16 Pd    0.03538   -0.00680   -0.01787
 17 Pd    0.03062    0.02121   -0.06271
 18 Pd   -0.03177   -0.05094   -0.05152
 19 Pd    0.01449    0.01907    0.01862
 20 Au    0.02158   -0.00801    0.05608
 21 Au    0.02760   -0.00612    0.04395
 22 Pd    0.00578   -0.00580   -0.00378
 23 Pd   -0.02425   -0.00711   -0.02313
 24 Pd    0.02499    0.04659   -0.01307
 25 Au    0.01148    0.03725   -0.01290
 26 Pd    0.01300    0.01219   -0.05116
 27 Au   -0.00209   -0.00477   -0.03051
 28 Pd    0.01854    0.03125    0.00648
 29 Pd   -0.07698    0.00390    0.02500
 30 Au   -0.02236    0.00738   -0.04037
 31 Pd   -0.00585    0.00681    0.03349
 32 Pd    0.02038    0.00669    0.03362
 33 Pd    0.01294   -0.02354   -0.01356
 34 Pd    0.00413    0.00245   -0.04723
 35 Pd    0.00717    0.02615    0.01068
 36 Pd   -0.03688   -0.01749   -0.04135
 37 Pd    0.00975    0.02290   -0.03907
 38 Au   -0.04007   -0.02833   -0.01652

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.372275    0.076350   10.157860    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.122832    2.223550   10.181902    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600302    4.033795   10.890119    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814710    1.857293   10.911757    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.217114    3.624046   11.620519    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450703    1.480298   11.625823    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969865    3.291966   12.552959    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152201    1.119983   12.550365    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700595    2.940375   13.332106    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876124    0.726335   13.332252    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.345549    2.565748   14.150074    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577333    0.378598   14.136288    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078787    2.192355   14.995157    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.292429    0.013371   14.987402    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.785171    1.837149   15.815400    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599517    4.045516   15.793279    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501124    1.472420   16.626947    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300179    3.634356   16.598618    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.238483    1.136036   17.501063    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974864    3.319450   17.520756    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.872919    0.726050   18.423413    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.678977    2.964615   18.396640    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577864    0.361185   19.061763    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.398719    2.574015   19.032204    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.909959    4.362690   10.108127    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.709564    6.560146    9.964420    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338530    6.245199   10.870510    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.991802    5.802593   11.555303    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766119    5.487519   12.521479    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477356    5.131889   13.326098    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.159505    4.746099   14.143205    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.674147    6.571152   14.990657    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883761    4.389359   14.993085    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382011    6.224776   15.799374    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102618    5.844445   16.608071    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781752    5.487096   17.495595    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503678    5.102644   18.234661    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.119600    4.750380   18.984459    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.918773    6.958709   19.046872    ( 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 05:59:20  -112.577769  -2.76
iter:   2 06:00:21  -112.978717  -3.36  -2.89
iter:   3 06:01:03  -112.546871  -3.69  -2.38
iter:   4 06:01:53  -112.538693  -4.41  -3.11
iter:   5 06:02:40  -112.536833c -4.83  -3.33
iter:   6 06:03:24  -112.536048c -4.97  -3.41
iter:   7 06:04:12  -112.535619c -5.10  -3.53
iter:   8 06:04:57  -112.535951c -5.44  -3.67
iter:   9 06:05:46  -112.536451c -5.68  -3.72
iter:  10 06:06:27  -112.535288c -5.74  -3.54
iter:  11 06:07:11  -112.535092c -5.98  -3.97
iter:  12 06:07:54  -112.535097c -6.20  -4.03c
iter:  13 06:08:28  -112.535040c -6.68  -4.17c
iter:  14 06:09:10  -112.535055c -6.81  -4.24c
iter:  15 06:09:47  -112.535023c -6.57  -4.30c
iter:  16 06:10:28  -112.534996c -6.91  -4.02c
iter:  17 06:11:04  -112.534968c -7.37  -4.58c
iter:  18 06:11:45  -112.534978c -7.59c -4.62c

Converged after 18 iterations.

Dipole moment: (-5.639080, -3.549343, 0.342134) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -195.734757
Potential:      +28.717682
External:        +0.000000
XC:             +58.324187
Entropy (-ST):   -2.136758
Local:           -2.773711
--------------------------
Free energy:   -113.603357
Extrapolated:  -112.534978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42133    1.37032
  0   291     -0.40192    1.28371
  0   292     -0.38762    1.21672
  0   293     -0.37626    1.16201

  1   290     -0.39625    1.25743
  1   291     -0.38202    1.18992
  1   292     -0.35720    1.06800
  1   293     -0.33187    0.94153


Fermi level: -0.34357

No gap

Forces in eV/Ang:
  0 Pd    0.01472    0.01672   -0.03700
  1 Pd    0.04343    0.01733    0.00012
  2 Pd   -0.01679   -0.01597    0.00411
  3 Pd   -0.01030   -0.00469    0.01740
  4 Pd    0.00062   -0.02257    0.01255
  5 Pd    0.01034   -0.02633    0.01928
  6 Pd    0.02199    0.00898    0.02100
  7 Pd    0.01665   -0.01698    0.01031
  8 Pd   -0.02943    0.01212    0.02641
  9 Pd    0.01021    0.01499    0.04312
 10 Pd    0.01341    0.00893   -0.02367
 11 Pd   -0.04870    0.02141   -0.01222
 12 Pd   -0.00532    0.00514    0.03083
 13 Au    0.00347    0.00713    0.00907
 14 Au    0.01437   -0.01661    0.01551
 15 Pd   -0.00725   -0.02776    0.01316
 16 Pd    0.01904    0.00638   -0.01969
 17 Pd    0.02090    0.01356   -0.03640
 18 Pd   -0.02213   -0.02546   -0.03519
 19 Pd   -0.00453    0.00672    0.01453
 20 Au   -0.00831   -0.00255    0.01296
 21 Au    0.01925    0.00102    0.01037
 22 Pd    0.00275   -0.01831   -0.00611
 23 Pd    0.00042    0.00374   -0.02790
 24 Pd    0.00172    0.04672   -0.01118
 25 Au    0.00463    0.03130    0.01478
 26 Pd    0.00651   -0.01033   -0.01303
 27 Au    0.03935    0.00897   -0.03156
 28 Pd    0.00630    0.02249    0.01124
 29 Pd   -0.04645    0.00387    0.00520
 30 Au   -0.04138   -0.00466   -0.01477
 31 Pd   -0.01341   -0.00714    0.03773
 32 Pd    0.01665    0.00134    0.02663
 33 Pd    0.01024   -0.02977   -0.01558
 34 Pd   -0.01548   -0.01366   -0.02342
 35 Pd   -0.00206    0.01589    0.00667
 36 Pd   -0.00896   -0.01518   -0.02612
 37 Pd    0.00202    0.00300   -0.02296
 38 Au   -0.01401   -0.01987   -0.01339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.384441    0.087246   10.155139    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.137149    2.228877   10.190476    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596876    4.031650   10.888813    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813645    1.856368   10.916353    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.212776    3.617067   11.617087    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450441    1.473990   11.623593    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972536    3.295798   12.562841    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153066    1.115226   12.557820    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694922    2.943823   13.337214    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874196    0.728554   13.339206    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.345651    2.566437   14.142361    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570091    0.382369   14.130853    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079859    2.192571   15.003394    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.290409    0.011806   14.987391    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.787077    1.833597   15.827118    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597551    4.038925   15.797823    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504231    1.473983   16.623757    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306138    3.634863   16.586278    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239388    1.131425   17.497524    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978126    3.320920   17.529700    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.872622    0.726886   18.437643    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.680674    2.964592   18.407706    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576956    0.358683   19.058380    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.398768    2.574463   19.023871    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.915581    4.370313   10.108209    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714573    6.564123    9.959750    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.336068    6.245342   10.864704    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.991817    5.799053   11.542953    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765165    5.494083   12.521460    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.467715    5.133374   13.325739    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.152771    4.747163   14.133449    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673266    6.570514   15.001464    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886853    4.389720   14.999934    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383666    6.221225   15.796319    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103012    5.841752   16.598729    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782941    5.489903   17.500894    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501445    5.097776   18.226517    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.116001    4.751122   18.973306    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.910631    6.954164   19.041999    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:12:39  -112.650526  -2.76
iter:   2 06:13:48  -114.742072  -2.82  -2.66
iter:   3 06:14:47  -112.548902  -3.18  -2.05
iter:   4 06:15:35  -112.548488  -4.04  -3.20
iter:   5 06:16:19  -112.543265c -4.79  -3.19
iter:   6 06:16:59  -112.542451c -5.03  -3.37
iter:   7 06:17:35  -112.541889c -5.06  -3.48
iter:   8 06:18:13  -112.541843c -5.42  -3.67
iter:   9 06:18:54  -112.541451c -5.61  -3.80
iter:  10 06:19:38  -112.541828c -5.89  -3.91
iter:  11 06:20:19  -112.541347c -6.07  -3.86
iter:  12 06:21:00  -112.541323c -6.44  -4.17c
iter:  13 06:21:46  -112.541263c -6.67  -4.19c
iter:  14 06:22:35  -112.541218c -6.75  -4.36c
iter:  15 06:23:19  -112.541198c -6.90  -4.48c
iter:  16 06:24:05  -112.541267c -7.31  -4.54c
iter:  17 06:24:52  -112.541200c -7.53c -4.51c

Converged after 17 iterations.

Dipole moment: (-5.679673, -3.813583, 0.372662) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -195.532474
Potential:      +28.533050
External:        +0.000000
XC:             +58.295454
Entropy (-ST):   -2.132529
Local:           -2.770966
--------------------------
Free energy:   -113.607465
Extrapolated:  -112.541200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42428    1.37466
  0   291     -0.40448    1.28654
  0   292     -0.38980    1.21786
  0   293     -0.37791    1.16057

  1   290     -0.39859    1.25931
  1   291     -0.38258    1.18320
  1   292     -0.35894    1.06703
  1   293     -0.33394    0.94216


Fermi level: -0.34552

No gap

Forces in eV/Ang:
  0 Pd   -0.01890    0.00407   -0.02415
  1 Pd   -0.00476    0.01868   -0.00511
  2 Pd   -0.00020   -0.00971    0.02240
  3 Pd    0.01835    0.01693    0.02369
  4 Pd    0.02035    0.01011    0.01506
  5 Pd   -0.00268    0.00383    0.02702
  6 Pd    0.00670    0.00335   -0.01476
  7 Pd    0.02705    0.02683   -0.03797
  8 Pd    0.00050   -0.00021    0.01034
  9 Pd    0.01242    0.01032    0.02703
 10 Pd   -0.00596   -0.00198    0.00999
 11 Pd   -0.00370   -0.00507    0.00899
 12 Pd    0.00635    0.00786   -0.00978
 13 Au   -0.00573    0.00825   -0.00871
 14 Au   -0.00809   -0.00512   -0.00326
 15 Pd    0.01225   -0.00191   -0.01454
 16 Pd    0.00789   -0.00610   -0.02052
 17 Pd   -0.01193   -0.00288    0.02155
 18 Pd   -0.02224    0.00590   -0.00433
 19 Pd   -0.01200   -0.00851   -0.00468
 20 Au   -0.01416    0.00165   -0.00974
 21 Au   -0.00477   -0.00103   -0.00448
 22 Pd   -0.00001   -0.00828   -0.01451
 23 Pd    0.01809   -0.01068   -0.01759
 24 Pd   -0.00303    0.01552   -0.00800
 25 Au    0.00588    0.01190    0.03798
 26 Pd    0.02021   -0.03378    0.02551
 27 Au    0.01014    0.01077   -0.00183
 28 Pd    0.00736   -0.01080    0.02459
 29 Pd   -0.00748   -0.00373    0.00741
 30 Au   -0.00457    0.00605   -0.01763
 31 Pd   -0.00521   -0.01257   -0.00241
 32 Pd   -0.01305   -0.00696    0.00650
 33 Pd   -0.00654   -0.01491   -0.00876
 34 Pd   -0.01652   -0.00634    0.01449
 35 Pd   -0.01329   -0.01126    0.00995
 36 Pd    0.00571    0.01013   -0.00609
 37 Pd    0.00535   -0.00466    0.00139
 38 Au    0.01082   -0.00534   -0.01508

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.381003    0.086123   10.150927    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136234    2.230122   10.187881    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596344    4.030431   10.890892    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814621    1.857313   10.918128    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.215849    3.618349   11.620265    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451015    1.473788   11.627855    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973433    3.296019   12.561150    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156142    1.117258   12.554008    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694487    2.943891   13.338581    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875786    0.729874   13.342575    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.345964    2.566300   14.143250    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569278    0.382188   14.132152    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080367    2.193360   15.002601    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.289811    0.012600   14.987136    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786527    1.832774   15.826099    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598394    4.038422   15.796723    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505160    1.473324   16.621630    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304941    3.635438   16.588548    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235723    1.130945   17.495519    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976660    3.320069   17.527816    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871678    0.726903   18.433955    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.680930    2.964042   18.405009    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577298    0.357764   19.057544    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.399965    2.573423   19.022907    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.914416    4.372819   10.106609    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714181    6.566298    9.965178    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338952    6.242005   10.867043    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.994702    5.801310   11.545067    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766291    5.493319   12.524047    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.466305    5.132950   13.326997    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.152198    4.747805   14.132488    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672424    6.569615   15.001216    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885752    4.389290   15.000588    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383248    6.219405   15.795473    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100818    5.841375   16.600277    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781450    5.489353   17.500760    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501454    5.098985   18.226195    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117714    4.751050   18.974901    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.912462    6.953479   19.041145    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:25:48  -112.567758  -3.69
iter:   2 06:26:34  -112.803993  -3.67  -3.01
iter:   3 06:27:13  -112.570141c -3.90  -2.48
iter:   4 06:27:57  -112.542287c -4.78  -3.00
iter:   5 06:28:35  -112.541939c -5.63  -3.66
iter:   6 06:29:23  -112.541859c -5.83  -3.84
iter:   7 06:30:04  -112.541902c -5.96  -3.94
iter:   8 06:30:43  -112.541947c -6.45  -4.10c
iter:   9 06:31:28  -112.542021c -6.55  -4.17c
iter:  10 06:32:05  -112.541915c -6.83  -4.37c
iter:  11 06:32:52  -112.541970c -7.08  -4.29c
iter:  12 06:33:32  -112.541926c -7.43c -4.56c

Converged after 12 iterations.

Dipole moment: (-5.670436, -3.815676, 0.372067) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.822819
Potential:      +27.921635
External:        +0.000000
XC:             +58.206805
Entropy (-ST):   -2.134312
Local:           -2.780392
--------------------------
Free energy:   -113.609082
Extrapolated:  -112.541926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42226    1.37335
  0   291     -0.40269    1.28622
  0   292     -0.38857    1.22017
  0   293     -0.37550    1.15720

  1   290     -0.39682    1.25906
  1   291     -0.38143    1.18595
  1   292     -0.35736    1.06771
  1   293     -0.33246    0.94337


Fermi level: -0.34380

No gap

Forces in eV/Ang:
  0 Pd    0.00124    0.01251   -0.00212
  1 Pd    0.00806    0.01387    0.00580
  2 Pd    0.00329   -0.00313    0.00589
  3 Pd    0.01569    0.00764    0.01432
  4 Pd   -0.00377    0.00053   -0.00132
  5 Pd   -0.00328    0.00600    0.00813
  6 Pd    0.00785    0.00793   -0.00678
  7 Pd    0.00913    0.00811   -0.01244
  8 Pd   -0.00111   -0.00186    0.00533
  9 Pd    0.00292    0.00059    0.00699
 10 Pd    0.00367   -0.00475   -0.00580
 11 Pd   -0.00253   -0.00261   -0.00315
 12 Pd   -0.00602    0.00526   -0.00775
 13 Au    0.00897    0.00071   -0.02107
 14 Au   -0.00317    0.00118    0.01038
 15 Pd   -0.00337   -0.00524    0.00123
 16 Pd   -0.01037   -0.00194   -0.00961
 17 Pd    0.00161   -0.00253   -0.00651
 18 Pd    0.00514    0.00157   -0.00641
 19 Pd   -0.00230   -0.01142   -0.00041
 20 Au   -0.00863   -0.00007    0.00160
 21 Au   -0.00207   -0.00404    0.00244
 22 Pd   -0.00935    0.00312   -0.01289
 23 Pd    0.00150   -0.00379   -0.01250
 24 Pd    0.01643    0.00500    0.00234
 25 Au    0.00896    0.00565    0.02950
 26 Pd   -0.00362   -0.01415    0.00432
 27 Au    0.01147    0.01209   -0.00884
 28 Pd   -0.00466   -0.00101    0.00927
 29 Pd   -0.00222   -0.00157   -0.00743
 30 Au    0.00660   -0.00351   -0.00434
 31 Pd   -0.01321   -0.00636    0.00528
 32 Pd   -0.01461   -0.00039    0.00669
 33 Pd   -0.00525   -0.00214   -0.00418
 34 Pd   -0.00746   -0.01075   -0.01426
 35 Pd    0.00308   -0.01319    0.00851
 36 Pd   -0.00240    0.00159   -0.00208
 37 Pd   -0.00816   -0.00507   -0.00511
 38 Au    0.00496    0.00302   -0.00507

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.081    22.080   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.377    93.377   1.3% ||
Hamiltonian:                                24.539     0.074   0.0% |
 Atomic:                                     7.065     5.827   0.1% |
  XC Correction:                             1.238     1.238   0.0% |
 Calculate atomic Hamiltonians:              8.504     8.504   0.1% |
 Communicate:                                2.761     2.761   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 6.083     6.083   0.1% |
LCAO initialization:                        67.929     0.621   0.0% |
 LCAO eigensolver:                          10.729     0.002   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.052     0.052   0.0% |
  Distribute overlap matrix:                 0.732     0.732   0.0% |
  Orbital Layouts:                           0.548     0.548   0.0% |
  Potential matrix:                          9.299     9.299   0.1% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                              54.995    54.995   0.8% |
 Set positions (LCAO WFS):                   1.583     0.335   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.796     0.796   0.0% |
  ST tci:                                    0.346     0.346   0.0% |
  mktci:                                     0.103     0.103   0.0% |
PWDescriptor:                                0.619     0.619   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                6832.407   466.218   6.6% |--|
 Davidson:                                5473.781  1072.972  15.2% |-----|
  Apply H:                                 548.193   535.757   7.6% |--|
   HMM T:                                   12.437    12.437   0.2% |
  Subspace diag:                           946.768     0.041   0.0% |
   calc_h_matrix:                          700.485   162.811   2.3% ||
    Apply H:                               537.674   525.014   7.4% |--|
     HMM T:                                 12.660    12.660   0.2% |
   diagonalize:                             15.210    15.210   0.2% |
   rotate_psi:                             231.033   231.033   3.3% ||
  calc. matrices:                         2051.356   982.749  13.9% |-----|
   Apply H:                               1068.607  1044.064  14.7% |-----|
    HMM T:                                  24.543    24.543   0.3% |
  diagonalize:                             427.638   427.638   6.0% |-|
  rotate_psi:                              426.854   426.854   6.0% |-|
 Density:                                  542.713     0.008   0.0% |
  Atomic density matrices:                   2.228     2.228   0.0% |
  Mix:                                     205.041   205.041   2.9% ||
  Multipole moments:                         0.118     0.118   0.0% |
  Pseudo density:                          335.317   335.309   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              326.746     1.801   0.0% |
  Atomic:                                   50.256    29.100   0.4% |
   XC Correction:                           21.156    21.156   0.3% |
  Calculate atomic Hamiltonians:           151.323   151.323   2.1% ||
  Communicate:                               3.314     3.314   0.0% |
  Poisson:                                   1.080     1.080   0.0% |
  XC 3D grid:                              118.972   118.972   1.7% ||
 Orthonormalize:                            22.949     0.003   0.0% |
  calc_s_matrix:                             3.941     3.941   0.1% |
  inverse-cholesky:                          0.372     0.372   0.0% |
  projections:                              12.979    12.979   0.2% |
  rotate_psi_s:                              5.654     5.654   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      39.366    39.366   0.6% |
-------------------------------------------------------------------
Total:                                              7080.349 100.0%

Memory usage: 924.49 MiB
Date: Mon Mar 27 06:33:46 2023
