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

User:   lacmarco@node057.cluster
Date:   Sun Mar 26 23:06:53 2023
Arch:   x86_64
Pid:    96347
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.40 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PAu                         
              Pd             Au    Pd          
              Pd      Pd     Pd                
        Au             Au             Pd       
                PPd             Pd             
           Au             Pd                   
                   PPd    Au                   
              Pd    Pd       Pd    Pd          
              Pd      Pd     Pd                
        Pd             Au             Pd       
                APd             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 Au     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 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     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 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 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 Au     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:08:21  -141.175106
iter:   2 23:08:54  -134.058491  -1.29  -1.20
iter:   3 23:09:26  -139.440184  -1.53  -1.26
iter:   4 23:09:59  -129.091763  -1.41  -1.23
iter:   5 23:10:31  -121.292131  -0.63  -1.31
iter:   6 23:11:04  -116.590382  -1.47  -1.64
iter:   7 23:11:36  -111.687662  -1.91  -1.78
iter:   8 23:12:09  -110.095996  -2.11  -1.83
iter:   9 23:12:41  -110.431274  -2.27  -1.93
iter:  10 23:13:14  -109.447069  -2.38  -1.99
iter:  11 23:13:47  -109.228110  -2.99  -2.12
iter:  12 23:14:19  -109.079517  -2.94  -2.16
iter:  13 23:14:52  -109.014115c -3.23  -2.25
iter:  14 23:15:25  -108.926829c -3.25  -2.29
iter:  15 23:15:57  -108.863447c -3.09  -2.41
iter:  16 23:16:30  -108.858885c -3.77  -2.52
iter:  17 23:17:03  -108.830006c -4.02  -2.58
iter:  18 23:17:35  -108.836999c -3.95  -2.68
iter:  19 23:18:08  -108.824249c -3.93  -2.71
iter:  20 23:18:41  -108.821699c -4.18  -2.83
iter:  21 23:19:14  -108.821104c -4.61  -2.90
iter:  22 23:19:47  -108.817101c -4.55  -3.00
iter:  23 23:20:21  -108.819710c -4.72  -3.15
iter:  24 23:20:53  -108.813761c -4.96  -3.22
iter:  25 23:21:27  -108.813969c -5.57  -3.49
iter:  26 23:22:00  -108.813072c -5.19  -3.66
iter:  27 23:22:33  -108.813140c -6.22  -3.90
iter:  28 23:23:06  -108.813214c -6.60  -4.06c
iter:  29 23:23:40  -108.813029c -6.56  -4.08c
iter:  30 23:24:13  -108.813255c -6.84  -4.10c
iter:  31 23:24:46  -108.813205c -7.04  -4.22c
iter:  32 23:25:19  -108.813349c -6.82  -4.25c
iter:  33 23:25:52  -108.813305c -7.09  -4.43c
iter:  34 23:26:38  -108.813321c -7.80c -4.73c

Converged after 34 iterations.

Dipole moment: (-2.146610, -1.297805, 0.108693) |e|*Ang

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

Kinetic:       -181.533196
Potential:      +21.940451
External:        +0.000000
XC:             +54.524927
Entropy (-ST):   -2.084845
Local:           -2.703082
--------------------------
Free energy:   -109.855743
Extrapolated:  -108.813321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49429    1.42083
  0   283     -0.47986    1.35973
  0   284     -0.45546    1.24919
  0   285     -0.41183    1.03639

  1   282     -0.47643    1.34470
  1   283     -0.44518    1.20040
  1   284     -0.42898    1.12156
  1   285     -0.40189    0.98672


Fermi level: -0.40455

No gap

Forces in eV/Ang:
  0 Pd    0.20564    0.01592    0.47191
  1 Pd    0.16552    0.03428    0.33561
  2 Au    0.12878   -0.05083   -0.39736
  3 Pd   -0.08763   -0.00306    0.10891
  4 Pd    0.01900    0.12129   -0.25871
  5 Pd   -0.14159   -0.11149   -0.23507
  6 Pd    0.03947    0.19283   -0.19735
  7 Au   -0.15232   -0.06072   -0.33329
  8 Pd    0.05841   -0.05120    0.02519
  9 Pd    0.24284   -0.14535   -0.14993
 10 Pd   -0.24978    0.11807    0.13695
 11 Pd    0.08930   -0.09388   -0.08376
 12 Au   -0.08201    0.21170   -0.19803
 13 Pd   -0.19527   -0.21317   -0.14833
 14 Au    0.31600    0.12612   -0.16335
 15 Pd    0.08545    0.12096   -0.11866
 16 Pd   -0.03855    0.04388   -0.17954
 17 Pd   -0.08539    0.15997   -0.02610
 18 Au    0.03296   -0.02332    0.64811
 19 Pd    0.11748    0.24308    0.43804
 20 Au    0.02272   -0.07304    0.68467
 21 Pd   -0.00129    0.13640    0.01502
 22 Pd   -0.05787   -0.05058   -0.07716
 23 Au   -0.14760    0.13452    0.17854
 24 Pd   -0.14336    0.00778    0.23376
 25 Pd   -0.00993    0.04683   -0.02032
 26 Pd    0.04479    0.14806    0.06208
 27 Pd   -0.22323   -0.22557   -0.24867
 28 Pd   -0.08216   -0.08724    0.17672
 29 Pd    0.11473    0.05147    0.20080
 30 Pd   -0.10812    0.13202   -0.25008
 31 Pd   -0.00000   -0.47486   -0.24290
 32 Pd    0.13601    0.20919   -0.22003
 33 Pd    0.03329   -0.25337   -0.15055
 34 Au    0.06056   -0.03932    0.47042
 35 Pd    0.17115   -0.28093    0.06695
 36 Pd   -0.03301    0.04706   -0.11505
 37 Pd   -0.24193   -0.06388   -0.42226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300213    0.001592   10.116205    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091034    2.201640   10.102575    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.600278    4.024972   10.848503    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783805    1.831537   10.899131    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281549    3.675816   11.681593    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470658    1.454326   11.683957    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975845    3.316601   12.506955    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.161833    1.093034   12.493361    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695824    2.925829   13.348434    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919435    0.718202   13.330922    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.357255    2.576388   14.178835    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596330    0.356981   14.156764    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066280    2.219382   14.964562    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260122   -0.021317   14.969532    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.824168    1.844456   15.787255    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595945    4.042151   15.791725    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480961    1.469862   16.604862    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271110    3.679684   16.620206    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.180361    1.096774   17.506852    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983646    3.321626   17.485845    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.897424    0.725433   18.329733    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689854    2.944590   18.262769    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581613    0.361311   19.072775    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.367473    2.578033   19.098345    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854978    4.397202   10.092390    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663154    6.599319   10.066982    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386712    6.243074   10.894447    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.052158    5.839341   11.682598    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758514    5.486806   12.544361    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496289    5.134309   13.365995    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166253    4.775995   14.140133    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664146    6.547150   14.960075    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882915    4.417343   14.962362    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385562    6.202930   15.788536    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.080538    5.857967   16.669858    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783845    5.467437   17.448737    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481515    5.133867   18.249762    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152872    4.756405   19.038265    ( 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 23:27:50  -117.506281  -1.42
iter:   2 23:28:39  -158.831570  -1.03  -1.75
iter:   3 23:29:27  -115.143320  -1.69  -1.36
iter:   4 23:30:16  -110.130766  -2.13  -1.90
iter:   5 23:31:04  -109.334394  -2.56  -2.23
iter:   6 23:31:53  -109.326875  -3.01  -2.44
iter:   7 23:32:41  -109.125494c -3.49  -2.42
iter:   8 23:33:29  -109.086542c -3.80  -2.69
iter:   9 23:34:18  -109.074775c -3.66  -2.83
iter:  10 23:35:05  -109.072330c -4.28  -2.97
iter:  11 23:35:53  -109.070465c -4.85  -3.03
iter:  12 23:36:40  -109.076609c -4.56  -3.10
iter:  13 23:37:29  -109.072176c -4.81  -3.00
iter:  14 23:38:17  -109.065911c -4.80  -3.18
iter:  15 23:39:06  -109.065522c -5.29  -3.40
iter:  16 23:39:54  -109.065621c -5.58  -3.50
iter:  17 23:40:42  -109.065446c -5.39  -3.57
iter:  18 23:41:31  -109.064957c -5.76  -3.73
iter:  19 23:42:18  -109.066637c -5.71  -3.70
iter:  20 23:43:06  -109.065180c -6.25  -3.74
iter:  21 23:43:54  -109.065166c -6.51  -4.02c
iter:  22 23:44:42  -109.065344c -6.49  -4.12c
iter:  23 23:45:30  -109.065293c -6.78  -4.22c
iter:  24 23:46:18  -109.065160c -7.06  -4.29c
iter:  25 23:47:06  -109.065421c -7.24  -4.32c
iter:  26 23:47:54  -109.065203c -7.36  -4.30c
iter:  27 23:48:43  -109.065252c -7.26  -4.52c
iter:  28 23:49:30  -109.065297c -7.63c -4.75c

Converged after 28 iterations.

Dipole moment: (-2.401073, -1.188940, 0.090316) |e|*Ang

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

Kinetic:       -186.534395
Potential:      +26.054181
External:        +0.000000
XC:             +55.159056
Entropy (-ST):   -2.082428
Local:           -2.702925
--------------------------
Free energy:   -110.106511
Extrapolated:  -109.065297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50660    1.43193
  0   283     -0.48759    1.35153
  0   284     -0.46384    1.24347
  0   285     -0.42183    1.03837

  1   282     -0.48507    1.34045
  1   283     -0.45304    1.19203
  1   284     -0.43369    1.09739
  1   285     -0.41211    0.98982


Fermi level: -0.41415

No gap

Forces in eV/Ang:
  0 Pd    0.09426   -0.04449    0.13770
  1 Pd    0.12504    0.05364    0.10441
  2 Au    0.05324    0.01785   -0.16466
  3 Pd    0.00412    0.03552    0.04073
  4 Pd   -0.09586    0.00787   -0.15760
  5 Pd   -0.09563    0.01459   -0.13671
  6 Pd   -0.01403    0.00748    0.03610
  7 Au   -0.08172    0.05229    0.20560
  8 Pd    0.07771    0.02807   -0.15821
  9 Pd   -0.02676   -0.02528   -0.00518
 10 Pd   -0.02160   -0.00561   -0.06951
 11 Pd    0.08179   -0.01876   -0.09331
 12 Au    0.01648   -0.06382    0.06144
 13 Pd   -0.03007    0.04939    0.03344
 14 Au   -0.17432   -0.05956    0.12512
 15 Pd    0.02675    0.01338   -0.00717
 16 Pd    0.12209   -0.05114    0.01780
 17 Pd    0.03845   -0.09563   -0.05238
 18 Au    0.13866    0.01212    0.19767
 19 Pd    0.10601   -0.08809    0.13845
 20 Au   -0.00775    0.05062    0.16217
 21 Pd    0.00237   -0.00493    0.00611
 22 Pd   -0.04110    0.05037   -0.09102
 23 Au   -0.18194    0.06198    0.08345
 24 Pd   -0.00970    0.02309    0.11448
 25 Pd    0.06574   -0.06763    0.01609
 26 Pd   -0.02391    0.02106   -0.02240
 27 Pd   -0.15382   -0.09009   -0.16848
 28 Pd    0.04665   -0.01115   -0.08743
 29 Pd    0.02460   -0.05873   -0.13475
 30 Pd    0.01385    0.02768   -0.06510
 31 Pd   -0.01047    0.17185    0.04669
 32 Pd   -0.09669   -0.00850    0.01873
 33 Pd    0.00689    0.06409   -0.02054
 34 Au    0.16276    0.09340    0.04222
 35 Pd    0.12877   -0.10100    0.00978
 36 Pd   -0.04574    0.00458   -0.04350
 37 Pd   -0.22280   -0.06714   -0.11592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315817   -0.003198   10.142908    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109288    2.208633   10.122316    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.609379    4.025881   10.820376    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782285    1.835581   10.906331    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270880    3.679491   11.657444    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456355    1.453475   11.662767    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975119    3.321862   12.506638    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148898    1.097706   12.509577    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706156    2.927913   13.330685    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921870    0.711962   13.326905    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.349061    2.578429   14.173906    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607838    0.352668   14.144048    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066319    2.216816   14.967165    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252190   -0.020455   14.970025    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.811181    1.840432   15.798023    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600990    4.046457   15.788190    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494223    1.464939   16.602831    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273617    3.672254   16.613545    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197172    1.097647   17.544517    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998601    3.316964   17.511863    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.897044    0.729631   18.364119    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690099    2.947127   18.263819    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575534    0.365992   19.060475    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.343038    2.588277   19.112079    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850587    4.400054   10.110976    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670541    6.592554   10.068382    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.384964    6.248887   10.893268    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029256    5.823766   11.657418    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762044    5.483527   12.538263    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501752    5.128680   13.354965    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165393    4.782209   14.126893    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662933    6.556231   14.959946    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874817    4.421126   14.959517    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387119    6.204579   15.782725    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.100768    5.867887   16.685469    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802659    5.449337   17.451395    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475465    5.135470   18.242102    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.121554    4.747173   19.015216    ( 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 23:50:42  -111.505358  -1.98
iter:   2 23:51:30  -127.830823  -1.56  -2.01
iter:   3 23:52:19  -110.949478  -2.12  -1.61
iter:   4 23:53:06  -109.307649  -2.64  -2.17
iter:   5 23:53:54  -109.186236  -3.26  -2.62
iter:   6 23:54:41  -109.189464c -3.83  -2.81
iter:   7 23:55:29  -109.157963c -4.37  -2.85
iter:   8 23:56:17  -109.152605c -4.12  -3.06
iter:   9 23:57:05  -109.151672c -4.76  -3.22
iter:  10 23:57:53  -109.150072c -5.19  -3.31
iter:  11 23:58:41  -109.149142c -4.98  -3.42
iter:  12 23:59:29  -109.148411c -5.36  -3.62
iter:  13 00:00:16  -109.152215c -5.44  -3.65
iter:  14 00:01:04  -109.148418c -5.76  -3.51
iter:  15 00:01:53  -109.148342c -6.00  -3.75
iter:  16 00:02:42  -109.148500c -5.99  -4.03c
iter:  17 00:03:30  -109.148492c -6.46  -4.16c
iter:  18 00:04:19  -109.148471c -6.79  -4.23c
iter:  19 00:05:07  -109.148184c -6.58  -4.33c
iter:  20 00:05:54  -109.148459c -7.09  -4.30c
iter:  21 00:06:43  -109.148329c -7.28  -4.50c
iter:  22 00:07:31  -109.148349c -7.46c -4.72c

Converged after 22 iterations.

Dipole moment: (-3.246371, -0.947096, 0.058191) |e|*Ang

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

Kinetic:       -188.179250
Potential:      +27.334926
External:        +0.000000
XC:             +55.426605
Entropy (-ST):   -2.072646
Local:           -2.694307
--------------------------
Free energy:   -110.184672
Extrapolated:  -109.148349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51710    1.43935
  0   283     -0.49565    1.34889
  0   284     -0.47242    1.24304
  0   285     -0.43298    1.05075

  1   282     -0.49406    1.34186
  1   283     -0.45846    1.17635
  1   284     -0.43995    1.08545
  1   285     -0.41816    0.97672


Fermi level: -0.42282

No gap

Forces in eV/Ang:
  0 Pd    0.07600   -0.01316    0.02997
  1 Pd    0.04973   -0.00692    0.05820
  2 Au    0.00541    0.00442   -0.13339
  3 Pd    0.02180    0.02851   -0.01019
  4 Pd   -0.06172   -0.07084   -0.10017
  5 Pd   -0.00547    0.02311   -0.10613
  6 Pd   -0.03989   -0.03565    0.13843
  7 Au   -0.04327    0.02995    0.15290
  8 Pd   -0.00466    0.01224   -0.01684
  9 Pd   -0.03928    0.03645    0.05049
 10 Pd    0.03232    0.00221   -0.07210
 11 Pd   -0.02135    0.06808   -0.02448
 12 Au   -0.00996   -0.02386    0.10334
 13 Pd    0.04064    0.03018    0.04416
 14 Au   -0.01438   -0.01596    0.02042
 15 Pd   -0.02844   -0.05890   -0.06104
 16 Pd    0.05516   -0.00939    0.01700
 17 Pd    0.07862   -0.07058   -0.05929
 18 Au    0.06126    0.05552    0.11935
 19 Pd    0.00589   -0.03598    0.05037
 20 Au   -0.00008    0.02481    0.08803
 21 Pd    0.00833   -0.04972   -0.00091
 22 Pd   -0.01510    0.02621   -0.05429
 23 Au   -0.12016   -0.00077    0.02831
 24 Pd    0.04696    0.00732    0.01383
 25 Pd    0.03278   -0.00754    0.02596
 26 Pd   -0.04957   -0.00192   -0.08025
 27 Pd   -0.05698   -0.00970   -0.06703
 28 Pd    0.02386    0.02807   -0.03225
 29 Pd   -0.02145   -0.01350   -0.10548
 30 Pd    0.02126   -0.03910    0.01742
 31 Pd   -0.02230    0.10418    0.06782
 32 Pd   -0.03153   -0.04517    0.03478
 33 Pd    0.03452    0.06126   -0.01392
 34 Au    0.09326    0.00004   -0.01916
 35 Pd    0.06127   -0.00307   -0.01346
 36 Pd   -0.01903    0.00712   -0.02924
 37 Pd   -0.14515   -0.03436   -0.04106

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338624   -0.007074   10.166767    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127914    2.210786   10.145937    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616126    4.026118   10.779422    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783924    1.842032   10.909298    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256374    3.670832   11.626187    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447329    1.455189   11.632057    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968642    3.321133   12.526950    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.133707    1.103653   12.536527    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710431    2.929953   13.321236    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920272    0.713268   13.331425    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.347073    2.581662   14.161917    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610234    0.361078   14.133373    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.063195    2.215367   14.982564    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252685   -0.018613   14.975256    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.809079    1.838287   15.802944    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599555    4.040098   15.774219    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508278    1.462146   16.601846    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286673    3.659942   16.600251    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.214917    1.107154   17.591154    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007537    3.313147   17.538382    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.897274    0.734291   18.404703    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691609    2.941922   18.264336    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569535    0.371473   19.044939    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.310151    2.594508   19.125461    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854466    4.402573   10.124728    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678925    6.589405   10.073055    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376510    6.253413   10.880049    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006552    5.812053   11.631643    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766118    5.485561   12.533373    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502195    5.125034   13.335929    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166843    4.780205   14.120349    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658613    6.569519   14.967370    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868557    4.418460   14.960574    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394259    6.211389   15.775427    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.125853    5.871115   16.696472    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.823592    5.436812   17.451284    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469233    5.138144   18.232052    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.080015    4.736510   18.991743    ( 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 00:08:44  -110.460528  -1.97
iter:   2 00:09:31  -118.496792  -1.87  -2.15
iter:   3 00:10:20  -110.019160  -2.33  -1.78
iter:   4 00:11:07  -109.257368  -2.97  -2.30
iter:   5 00:11:56  -109.240158  -3.47  -2.79
iter:   6 00:12:43  -109.221463c -4.02  -2.80
iter:   7 00:13:31  -109.205571c -4.38  -2.95
iter:   8 00:14:20  -109.202965c -4.26  -3.12
iter:   9 00:15:09  -109.201724c -4.86  -3.29
iter:  10 00:15:58  -109.201193c -5.00  -3.41
iter:  11 00:16:46  -109.202832c -5.23  -3.40
iter:  12 00:17:36  -109.199990c -5.38  -3.51
iter:  13 00:18:25  -109.200057c -5.76  -3.73
iter:  14 00:19:13  -109.199868c -6.01  -3.85
iter:  15 00:20:02  -109.200008c -6.03  -3.90
iter:  16 00:20:50  -109.199964c -6.30  -4.05c
iter:  17 00:21:38  -109.199714c -6.54  -4.13c
iter:  18 00:22:27  -109.200068c -6.77  -4.12c
iter:  19 00:23:17  -109.199940c -6.97  -4.16c
iter:  20 00:24:05  -109.199890c -6.99  -4.28c
iter:  21 00:24:53  -109.199969c -7.30  -4.38c
iter:  22 00:25:42  -109.199923c -7.21  -4.44c
iter:  23 00:26:30  -109.199844c -7.34  -4.54c
iter:  24 00:27:19  -109.200014c -7.53c -4.52c

Converged after 24 iterations.

Dipole moment: (-3.754820, -0.611469, 0.017876) |e|*Ang

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

Kinetic:       -189.990035
Potential:      +28.762894
External:        +0.000000
XC:             +55.736368
Entropy (-ST):   -2.056053
Local:           -2.681216
--------------------------
Free energy:   -110.228041
Extrapolated:  -109.200014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52739    1.43814
  0   283     -0.50607    1.34816
  0   284     -0.48395    1.24749
  0   285     -0.44378    1.05184

  1   282     -0.50524    1.34450
  1   283     -0.46523    1.15779
  1   284     -0.44848    1.07524
  1   285     -0.42679    0.96693


Fermi level: -0.43340

No gap

Forces in eV/Ang:
  0 Pd    0.05422    0.02331   -0.05359
  1 Pd   -0.01797   -0.04216    0.03217
  2 Au   -0.03656   -0.02184   -0.04567
  3 Pd    0.01885    0.02948   -0.01006
  4 Pd   -0.00064   -0.05146   -0.01878
  5 Pd    0.04303    0.00721   -0.03052
  6 Pd   -0.02050   -0.01248    0.06814
  7 Au    0.01102   -0.02446    0.01537
  8 Pd   -0.03363    0.03564   -0.02316
  9 Pd   -0.04232    0.04894    0.04665
 10 Pd    0.02168    0.01356   -0.03680
 11 Pd   -0.01689    0.02136   -0.01707
 12 Au    0.02138   -0.03690    0.11780
 13 Pd    0.01825   -0.02011    0.05118
 14 Au    0.01757   -0.01066    0.02343
 15 Pd    0.02573   -0.01060   -0.05607
 16 Pd    0.04141    0.00659   -0.00587
 17 Pd   -0.02137    0.01106   -0.01182
 18 Au   -0.04584    0.03603    0.05646
 19 Pd   -0.01677    0.00917   -0.02102
 20 Au    0.00270    0.01815   -0.01003
 21 Pd   -0.03032   -0.03333   -0.02934
 22 Pd    0.02827   -0.04232   -0.01278
 23 Au   -0.01396   -0.03397   -0.01119
 24 Pd    0.04651   -0.02428   -0.01108
 25 Pd   -0.01175    0.05912    0.04238
 26 Pd   -0.02507   -0.01176   -0.05595
 27 Pd    0.00659    0.01983    0.06744
 28 Pd   -0.00666    0.00968    0.02242
 29 Pd   -0.02212    0.03755   -0.04954
 30 Pd   -0.01839    0.01129    0.00505
 31 Pd    0.01064   -0.00230    0.06685
 32 Pd    0.03313   -0.02308    0.03710
 33 Pd    0.01057   -0.01566   -0.01762
 34 Au    0.00786   -0.01543   -0.04310
 35 Pd   -0.01872    0.05705   -0.03448
 36 Pd    0.00907   -0.02676   -0.06554
 37 Pd   -0.02598    0.00544    0.02138

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349864   -0.005419   10.167064    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.130486    2.206983   10.155273    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613898    4.023691   10.765179    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786108    1.846764   10.909389    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253158    3.664155   11.616919    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449425    1.456094   11.621840    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965322    3.320282   12.537481    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.131383    1.102111   12.543549    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708279    2.934540   13.315378    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915588    0.718340   13.336913    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.348258    2.583978   14.155567    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609901    0.364195   14.128507    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065175    2.210778   14.998455    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253885   -0.020734   14.981846    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.809655    1.836418   15.807366    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602922    4.038528   15.765339    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516401    1.462025   16.600692    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286231    3.658826   16.596308    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.213903    1.112718   17.608622    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008515    3.313347   17.542715    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.897594    0.737431   18.413324    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688343    2.937711   18.261141    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571279    0.367810   19.039938    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.301259    2.592633   19.127614    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859813    4.400428   10.127500    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679513    6.595109   10.078735    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372281    6.253405   10.871663    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001564    5.810901   11.632996    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766235    5.486554   12.534755    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500361    5.128300   13.326523    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.164755    4.781981   14.118441    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659111    6.571740   14.975944    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870745    4.415969   14.964551    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396663    6.210529   15.771655    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.132446    5.870808   16.695009    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.826462    5.439540   17.447614    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468747    5.135629   18.222189    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.067734    4.734628   18.988203    ( 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 00:28:33  -109.386016  -2.82
iter:   2 00:29:22  -111.994179  -2.61  -2.55
iter:   3 00:30:10  -109.322170  -3.02  -2.02
iter:   4 00:31:00  -109.223840  -3.82  -2.75
iter:   5 00:31:48  -109.216433c -4.38  -3.24
iter:   6 00:32:37  -109.216401c -5.04  -3.35
iter:   7 00:33:26  -109.214965c -5.11  -3.49
iter:   8 00:34:15  -109.214742c -5.47  -3.66
iter:   9 00:35:04  -109.215323c -5.78  -3.77
iter:  10 00:35:51  -109.214440c -5.96  -3.86
iter:  11 00:36:40  -109.214508c -6.19  -3.90
iter:  12 00:37:29  -109.214762c -6.30  -4.09c
iter:  13 00:38:18  -109.214478c -6.69  -4.10c
iter:  14 00:39:06  -109.214485c -6.81  -4.27c
iter:  15 00:39:55  -109.214493c -6.88  -4.40c
iter:  16 00:40:44  -109.214329c -7.15  -4.52c
iter:  17 00:41:32  -109.214403c -7.50c -4.56c

Converged after 17 iterations.

Dipole moment: (-3.624974, -0.471717, 0.003353) |e|*Ang

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

Kinetic:       -189.900784
Potential:      +28.633462
External:        +0.000000
XC:             +55.749176
Entropy (-ST):   -2.050845
Local:           -2.670834
--------------------------
Free energy:   -110.239826
Extrapolated:  -109.214403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52866    1.43173
  0   283     -0.50867    1.34700
  0   284     -0.48770    1.25165
  0   285     -0.44611    1.04919

  1   282     -0.50848    1.34616
  1   283     -0.46647    1.14992
  1   284     -0.45063    1.07174
  1   285     -0.42961    0.96676


Fermi level: -0.43626

No gap

Forces in eV/Ang:
  0 Pd    0.01831    0.01003   -0.04185
  1 Pd   -0.01327   -0.01597    0.01029
  2 Au   -0.00582   -0.00167   -0.02676
  3 Pd    0.01121   -0.00157   -0.00587
  4 Pd    0.00462   -0.01686   -0.01218
  5 Pd    0.03119   -0.01362   -0.02073
  6 Pd   -0.02579   -0.00654    0.03538
  7 Au    0.00792   -0.01789    0.02909
  8 Pd   -0.01244    0.00700   -0.00613
  9 Pd   -0.01082    0.03495    0.02630
 10 Pd    0.02396    0.00263   -0.02425
 11 Pd   -0.01811    0.03314   -0.02231
 12 Au   -0.01243   -0.01005    0.05494
 13 Pd    0.02323   -0.00934    0.02306
 14 Au    0.05387   -0.00356    0.00370
 15 Pd    0.00736   -0.01769   -0.03141
 16 Pd   -0.00054    0.01369   -0.01065
 17 Pd   -0.01598    0.02010    0.00562
 18 Au   -0.03469    0.02352    0.04601
 19 Pd   -0.02681    0.03276   -0.00698
 20 Au    0.00430    0.00207   -0.01503
 21 Pd   -0.01007   -0.00195   -0.02963
 22 Pd    0.01878   -0.03594   -0.01127
 23 Au   -0.00890   -0.01841   -0.00788
 24 Pd    0.00306   -0.01114   -0.00174
 25 Pd    0.01007    0.03286    0.03494
 26 Pd   -0.01420    0.00034   -0.03702
 27 Pd    0.02891    0.01844    0.02942
 28 Pd   -0.01082    0.00649    0.02614
 29 Pd   -0.01284    0.03368   -0.04823
 30 Pd   -0.01144   -0.01946    0.01029
 31 Pd    0.00757   -0.01822    0.04918
 32 Pd    0.02529   -0.02501    0.02606
 33 Pd    0.00979   -0.00111   -0.01637
 34 Au   -0.02819   -0.03387   -0.00965
 35 Pd   -0.01152    0.02756   -0.01199
 36 Pd   -0.01664   -0.02718   -0.05280
 37 Pd    0.01695    0.00276    0.01512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.361283   -0.003738   10.167366    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133098    2.203119   10.164756    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611635    4.021224   10.750710    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788326    1.851571   10.909482    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249892    3.657373   11.607504    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451555    1.457012   11.611461    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961949    3.319417   12.548179    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.129023    1.100545   12.550683    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706092    2.939198   13.309426    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910830    0.723491   13.342488    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.349461    2.586330   14.149116    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609563    0.367361   14.123563    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.067188    2.206116   15.014599    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255103   -0.022890   14.988540    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.810241    1.834519   15.811857    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606342    4.036933   15.756318    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524652    1.461903   16.599519    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285783    3.657692   16.592302    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.212873    1.118370   17.626367    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009507    3.313551   17.547117    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.897918    0.740621   18.422082    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685025    2.933432   18.257896    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573051    0.364090   19.034858    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.292227    2.590728   19.129801    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865245    4.398248   10.130315    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680110    6.600903   10.084505    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367986    6.253397   10.863143    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.996497    5.809731   11.634370    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766354    5.487563   12.536160    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498499    5.131618   13.316967    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162635    4.783784   14.116503    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659617    6.573997   14.984654    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872969    4.413438   14.968592    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399105    6.209655   15.767822    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.139144    5.870497   16.693524    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.829378    5.442311   17.443886    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468252    5.133074   18.212169    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.055258    4.732716   18.984606    ( 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 00:42:45  -109.264817  -2.83
iter:   2 00:43:33  -109.692446  -3.30  -2.85
iter:   3 00:44:22  -109.237514  -3.63  -2.39
iter:   4 00:45:11  -109.224075  -4.37  -3.06
iter:   5 00:46:00  -109.222654c -4.84  -3.36
iter:   6 00:46:48  -109.222113c -5.02  -3.45
iter:   7 00:47:37  -109.221793c -5.18  -3.57
iter:   8 00:48:25  -109.222286c -5.52  -3.71
iter:   9 00:49:13  -109.221559c -5.73  -3.81
iter:  10 00:50:02  -109.221677c -5.77  -3.63
iter:  11 00:50:49  -109.221564c -6.17  -4.05c
iter:  12 00:51:39  -109.221522c -6.44  -4.12c
iter:  13 00:52:28  -109.221384c -6.57  -4.20c
iter:  14 00:53:17  -109.221347c -6.71  -4.37c
iter:  15 00:54:05  -109.221355c -7.01  -4.51c
iter:  16 00:54:54  -109.221216c -7.26  -4.61c
iter:  17 00:55:41  -109.221389c -7.42c -4.47c

Converged after 17 iterations.

Dipole moment: (-3.492641, -0.333894, -0.011649) |e|*Ang

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

Kinetic:       -190.055080
Potential:      +28.748440
External:        +0.000000
XC:             +55.777679
Entropy (-ST):   -2.044897
Local:           -2.669979
--------------------------
Free energy:   -110.243837
Extrapolated:  -109.221389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52959    1.42552
  0   283     -0.51093    1.34618
  0   284     -0.49103    1.25578
  0   285     -0.44803    1.04656

  1   282     -0.51108    1.34685
  1   283     -0.46725    1.14174
  1   284     -0.45235    1.06810
  1   285     -0.43209    0.96693


Fermi level: -0.43871

No gap

Forces in eV/Ang:
  0 Pd   -0.01411   -0.00661   -0.02829
  1 Pd   -0.00941    0.01060   -0.00590
  2 Au    0.02614    0.01972    0.00090
  3 Pd    0.00231   -0.02844    0.00629
  4 Pd    0.01100    0.02308    0.00762
  5 Pd    0.02190   -0.03295    0.00260
  6 Pd   -0.02928    0.00546    0.00207
  7 Au    0.00176   -0.01380    0.04110
  8 Pd    0.00897   -0.01719    0.01357
  9 Pd    0.02149    0.02012    0.01274
 10 Pd    0.02334   -0.00763   -0.01308
 11 Pd   -0.01777    0.04118   -0.02356
 12 Au   -0.04694    0.01542   -0.00903
 13 Pd    0.02210   -0.00142   -0.00906
 14 Au    0.09190   -0.00061   -0.02483
 15 Pd   -0.00708   -0.02208   -0.02063
 16 Pd   -0.04152    0.01477   -0.02664
 17 Pd   -0.01357    0.03199    0.01471
 18 Au   -0.02649    0.00884    0.03524
 19 Pd   -0.03736    0.05353   -0.00097
 20 Au    0.00414   -0.01689   -0.02012
 21 Pd    0.01212    0.02889   -0.03015
 22 Pd    0.00971   -0.03470   -0.00708
 23 Au   -0.00094   -0.00377    0.00113
 24 Pd   -0.04149    0.00675    0.01258
 25 Pd    0.02246    0.00620    0.03216
 26 Pd    0.00143    0.00968   -0.00438
 27 Pd    0.04967    0.01581    0.00505
 28 Pd   -0.01806    0.00065    0.03542
 29 Pd   -0.00024    0.03147   -0.04095
 30 Pd   -0.00814   -0.04220    0.01117
 31 Pd    0.01012   -0.04054    0.02169
 32 Pd    0.01958   -0.02476    0.00739
 33 Pd    0.00997    0.01033   -0.02374
 34 Au   -0.06601   -0.04878    0.01669
 35 Pd   -0.00917    0.00445    0.00676
 36 Pd   -0.03745   -0.02460   -0.04071
 37 Pd    0.05720    0.00257    0.01169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.362399   -0.003822   10.163174    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132231    2.202952   10.165845    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613089    4.022482   10.748373    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789330    1.850148   10.909980    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250312    3.657794   11.606719    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454715    1.454216   11.609899    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958253    3.319468   12.551101    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.129198    1.098642   12.556839    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706268    2.939139   13.308582    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910978    0.727170   13.345485    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.352526    2.585961   14.145925    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607826    0.371952   14.119967    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.063656    2.205559   15.018668    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.257775   -0.023310   14.989915    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.818259    1.833497   15.811443    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606876    4.034536   15.752332    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523078    1.463174   16.596933    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283794    3.660530   16.593039    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.209443    1.120597   17.632760    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005959    3.318318   17.546840    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.898346    0.740080   18.420244    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685031    2.934949   18.253848    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574851    0.359435   19.033137    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.290555    2.589440   19.129936    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862899    4.398129   10.131823    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682308    6.603231   10.089373    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367057    6.253943   10.860531    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.000692    5.811521   11.636491    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764713    5.487905   12.539720    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497783    5.135667   13.310060    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.161269    4.780320   14.117416    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660996    6.571456   14.989766    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875351    4.410002   14.970994    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400424    6.210623   15.764811    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.134018    5.865925   16.693494    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.828499    5.444372   17.443271    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464645    5.129608   18.205462    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.058620    4.732776   18.986092    ( 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 00:56:45  -109.289383  -3.31
iter:   2 00:57:27  -110.521672  -3.03  -2.77
iter:   3 00:58:12  -109.227195  -3.39  -2.16
iter:   4 00:58:57  -109.227521  -4.37  -3.46
iter:   5 00:59:40  -109.226244c -5.28  -3.37
iter:   6 01:00:25  -109.226234c -5.57  -3.61
iter:   7 01:01:08  -109.225959c -5.55  -3.75
iter:   8 01:01:53  -109.226222c -5.90  -3.89
iter:   9 01:02:37  -109.225906c -6.18  -4.03c
iter:  10 01:03:22  -109.225896c -6.38  -4.21c
iter:  11 01:04:05  -109.225873c -6.70  -4.31c
iter:  12 01:04:50  -109.225914c -7.05  -4.45c
iter:  13 01:05:35  -109.225863c -7.09  -4.52c
iter:  14 01:06:18  -109.225745c -7.37  -4.76c
iter:  15 01:07:03  -109.225885c -7.72c -4.62c

Converged after 15 iterations.

Dipole moment: (-3.492696, -0.275581, -0.018128) |e|*Ang

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

Kinetic:       -190.016847
Potential:      +28.722078
External:        +0.000000
XC:             +55.773704
Entropy (-ST):   -2.044701
Local:           -2.682470
--------------------------
Free energy:   -110.248236
Extrapolated:  -109.225885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52907    1.42286
  0   283     -0.51133    1.34741
  0   284     -0.49200    1.25972
  0   285     -0.44748    1.04319

  1   282     -0.51143    1.34784
  1   283     -0.46680    1.13894
  1   284     -0.45205    1.06601
  1   285     -0.43260    0.96886


Fermi level: -0.43883

No gap

Forces in eV/Ang:
  0 Pd    0.00157   -0.00079    0.00398
  1 Pd   -0.00992    0.00633    0.00740
  2 Au    0.00682    0.00211    0.00588
  3 Pd    0.00353   -0.00387    0.00543
  4 Pd    0.01349    0.02300    0.00380
  5 Pd    0.01407   -0.01209   -0.00591
  6 Pd   -0.00966    0.00051   -0.00461
  7 Au    0.00702   -0.01033   -0.02851
  8 Pd    0.01569    0.00058   -0.01113
  9 Pd    0.00833    0.01510    0.01975
 10 Pd   -0.00487    0.00918   -0.00431
 11 Pd    0.01887   -0.00042   -0.02172
 12 Au    0.00445    0.00514    0.01249
 13 Pd   -0.01051   -0.01938    0.02678
 14 Au    0.00369    0.00356   -0.02202
 15 Pd    0.00999    0.00165   -0.03572
 16 Pd    0.00089   -0.00428   -0.01679
 17 Pd   -0.02667    0.00605    0.01448
 18 Au   -0.01922   -0.01159    0.02185
 19 Pd   -0.00399    0.00123    0.00208
 20 Au    0.00578    0.00297   -0.01741
 21 Pd   -0.00015    0.01204   -0.00786
 22 Pd   -0.01195   -0.01305    0.00006
 23 Au   -0.00370    0.00906    0.00846
 24 Pd   -0.02285    0.00517    0.01850
 25 Pd   -0.00402    0.00011    0.02348
 26 Pd    0.02285    0.00784    0.00013
 27 Pd    0.01958    0.00929    0.00545
 28 Pd   -0.00238   -0.01681    0.02627
 29 Pd    0.00682    0.01271   -0.01237
 30 Pd   -0.00736   -0.00099   -0.00541
 31 Pd    0.00681   -0.01050    0.00157
 32 Pd   -0.00108   -0.01778    0.00279
 33 Pd    0.00213   -0.00119   -0.03210
 34 Au   -0.02031    0.00278   -0.01663
 35 Pd   -0.02496    0.00534    0.00984
 36 Pd   -0.00716   -0.01280   -0.01448
 37 Pd    0.01881   -0.00772    0.02707

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.706    23.705   0.3% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    112.366   112.366   1.6% ||
Hamiltonian:                                18.263     0.082   0.0% |
 Atomic:                                     4.927     3.854   0.1% |
  XC Correction:                             1.073     1.073   0.0% |
 Calculate atomic Hamiltonians:              8.628     8.628   0.1% |
 Communicate:                                0.142     0.142   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 4.419     4.419   0.1% |
LCAO initialization:                        41.493     0.377   0.0% |
 LCAO eigensolver:                           3.918     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.003     0.003   0.0% |
  Orbital Layouts:                           0.211     0.211   0.0% |
  Potential matrix:                          3.637     3.637   0.1% |
  Sum over cells:                            0.023     0.023   0.0% |
 LCAO to grid:                              36.206    36.206   0.5% |
 Set positions (LCAO WFS):                   0.993     0.214   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.513     0.513   0.0% |
  ST tci:                                    0.203     0.203   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.620     0.620   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                                6993.491   313.476   4.3% |-|
 Davidson:                                5776.432  1193.001  16.5% |------|
  Apply H:                                 605.257   588.489   8.1% |--|
   HMM T:                                   16.768    16.768   0.2% |
  Subspace diag:                          1010.107     0.052   0.0% |
   calc_h_matrix:                          749.686   146.266   2.0% ||
    Apply H:                               603.420   586.372   8.1% |--|
     HMM T:                                 17.048    17.048   0.2% |
   diagonalize:                             14.470    14.470   0.2% |
   rotate_psi:                             245.899   245.899   3.4% ||
  calc. matrices:                         2086.281   875.531  12.1% |----|
   Apply H:                               1210.750  1177.246  16.3% |------|
    HMM T:                                  33.504    33.504   0.5% |
  diagonalize:                             412.803   412.803   5.7% |-|
  rotate_psi:                              468.983   468.983   6.5% |--|
 Density:                                  542.798     0.010   0.0% |
  Atomic density matrices:                   1.711     1.711   0.0% |
  Mix:                                     224.284   224.284   3.1% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          316.677   316.666   4.4% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              338.920     1.830   0.0% |
  Atomic:                                   64.105    41.601   0.6% |
   XC Correction:                           22.505    22.505   0.3% |
  Calculate atomic Hamiltonians:           176.370   176.370   2.4% ||
  Communicate:                               1.657     1.657   0.0% |
  Poisson:                                   1.262     1.262   0.0% |
  XC 3D grid:                               93.695    93.695   1.3% ||
 Orthonormalize:                            21.865     0.004   0.0% |
  calc_s_matrix:                             3.065     3.065   0.0% |
  inverse-cholesky:                          0.326     0.326   0.0% |
  projections:                              12.981    12.981   0.2% |
  rotate_psi_s:                              5.489     5.489   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.346    35.346   0.5% |
-------------------------------------------------------------------
Total:                                              7225.341 100.0%

Memory usage: 894.71 MiB
Date: Mon Mar 27 01:07:18 2023
