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

User:   lacmarco@node029.cluster
Date:   Sat Mar 25 16:14:35 2023
Arch:   x86_64
Pid:    67408
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 174.43 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             Pd    Pd          
              Pd      Pd     Pd                
        Pd             Au             Pd       
                PPd             Pd             
           Au             Pd                   
                   PPd    Pd                   
              Pd    Pd       Au    Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Au             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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 16:16:34  -141.959784
iter:   2 16:17:14  -132.242945  -1.28  -1.20
iter:   3 16:18:02  -131.218410  -1.53  -1.27
iter:   4 16:18:37  -152.916443  -0.93  -1.28
iter:   5 16:19:37  -127.637729  -0.70  -1.25
iter:   6 16:20:38  -116.367470  -1.68  -1.65
iter:   7 16:21:26  -111.981008  -1.72  -1.76
iter:   8 16:22:12  -111.459602  -2.29  -1.80
iter:   9 16:22:44  -110.118746  -2.04  -1.90
iter:  10 16:24:31  -109.684698  -2.51  -2.02
iter:  11 16:25:40  -109.477015  -3.11  -2.12
iter:  12 16:26:35  -109.247591  -2.91  -2.15
iter:  13 16:27:13  -109.176339  -3.18  -2.22
iter:  14 16:28:05  -109.123480c -3.11  -2.27
iter:  15 16:28:48  -109.206843c -3.05  -2.34
iter:  16 16:29:33  -109.084264c -3.58  -2.41
iter:  17 16:30:15  -109.063527c -4.12  -2.51
iter:  18 16:31:03  -109.067735c -3.76  -2.63
iter:  19 16:31:54  -109.041517c -3.87  -2.66
iter:  20 16:32:37  -109.045955c -4.51  -2.91
iter:  21 16:33:23  -109.036502c -4.40  -2.95
iter:  22 16:34:09  -109.033942c -4.47  -3.26
iter:  23 16:34:50  -109.034392c -5.39  -3.65
iter:  24 16:35:44  -109.033513c -5.74  -3.60
iter:  25 16:36:33  -109.033589c -5.78  -3.77
iter:  26 16:37:14  -109.033382c -6.10  -3.86
iter:  27 16:37:49  -109.033705c -6.43  -3.93
iter:  28 16:38:30  -109.033671c -6.54  -3.97
iter:  29 16:39:25  -109.033855c -6.71  -4.14c
iter:  30 16:40:06  -109.033939c -7.06  -4.22c
iter:  31 16:40:40  -109.033906c -7.03  -4.28c
iter:  32 16:41:21  -109.033918c -7.47c -4.42c

Converged after 32 iterations.

Dipole moment: (0.430193, -0.357242, 0.080797) |e|*Ang

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

Kinetic:       -186.672101
Potential:      +25.324175
External:        +0.000000
XC:             +56.047471
Entropy (-ST):   -2.129249
Local:           -2.668839
--------------------------
Free energy:   -110.098543
Extrapolated:  -109.033918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52820    1.38428
  0   283     -0.51547    1.32875
  0   284     -0.48878    1.20502
  0   285     -0.47592    1.14268

  1   282     -0.51950    1.34658
  1   283     -0.48219    1.17325
  1   284     -0.47160    1.12145
  1   285     -0.45076    1.01788


Fermi level: -0.44719

No gap

Forces in eV/Ang:
  0 Au    0.25545    0.15520   -0.17732
  1 Pd    0.10287   -0.03429    0.33362
  2 Pd    0.12623    0.17469    0.09340
  3 Pd   -0.11777   -0.02137    0.07736
  4 Pd   -0.09396    0.01920   -0.16066
  5 Au   -0.17670    0.39778   -0.82652
  6 Pd   -0.07556   -0.18145    0.15004
  7 Pd    0.26291    0.28918    0.17232
  8 Pd   -0.06516    0.27867   -0.04854
  9 Pd   -0.23679   -0.06489   -0.13221
 10 Pd    0.18522    0.27737    0.25477
 11 Au   -0.08444   -0.12168    0.24254
 12 Pd   -0.11762    0.07179   -0.31346
 13 Pd    0.19419   -0.04596    0.09407
 14 Au   -0.14075    0.14461    0.15273
 15 Pd    0.09901    0.18991   -0.10362
 16 Pd    0.06645   -0.03471    0.02089
 17 Pd    0.09363    0.21326   -0.11822
 18 Au    0.16440   -0.11980    0.49944
 19 Pd    0.07671    0.20426    0.26781
 20 Pd    0.10665   -0.12908    0.09100
 21 Pd   -0.10475    0.02350   -0.00272
 22 Pd   -0.05103   -0.11766   -0.22617
 23 Au   -0.15228    0.11158    0.15991
 24 Au    0.10409   -0.36598   -0.35112
 25 Pd    0.24025    0.06768    0.10943
 26 Pd   -0.42160   -0.16457   -0.13023
 27 Au   -0.22294   -0.45307   -0.17365
 28 Pd    0.24934    0.04068    0.32108
 29 Pd   -0.09666   -0.15588    0.03832
 30 Pd    0.03289   -0.22657    0.20289
 31 Pd   -0.04247   -0.22089   -0.11163
 32 Pd   -0.09121    0.14987   -0.06774
 33 Pd    0.02085   -0.22272    0.19203
 34 Pd    0.04189   -0.10431    0.24058
 35 Pd    0.09906   -0.16479   -0.00477
 36 Pd   -0.04373    0.16474   -0.16135
 37 Pd   -0.18706   -0.01704   -0.56778

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.305194    0.015520   10.051282    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084768    2.194783   10.102376    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600023    4.047524   10.897579    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780791    1.829706   10.895975    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270253    3.665607   11.691398    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467146    1.505253   11.624813    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964342    3.279173   12.541694    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.203356    1.128024   12.543922    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683468    2.958816   13.341061    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871472    0.726249   13.332694    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400755    2.592318   14.190618    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.578956    0.354201   14.189394    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062720    2.205391   14.953020    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299068   -0.004596   14.993772    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.778493    1.846304   15.818864    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597301    4.049046   15.793228    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491462    1.462003   16.624904    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289012    3.685013   16.610994    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193505    1.087126   17.491985    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979568    3.317744   17.468822    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905816    0.719830   18.270366    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679508    2.933300   18.260995    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582297    0.354602   19.057875    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.367005    2.575739   19.096483    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879723    4.359826   10.033901    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688172    6.601404   10.079957    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.340072    6.211810   10.875216    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.052187    5.816592   11.690100    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.791664    5.499598   12.558797    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.475150    5.113573   13.349746    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180354    4.740136   14.185430    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659900    6.572547   14.973202    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860193    4.411411   14.977591    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384318    6.205995   15.822794    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.078671    5.851468   16.646873    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776636    5.479051   17.441564    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480443    5.145635   18.245132    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.158360    4.761089   19.023713    ( 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 16:42:30  -113.780191  -1.48
iter:   2 16:43:14  -140.554586  -1.32  -1.86
iter:   3 16:43:50  -112.951182  -1.97  -1.48
iter:   4 16:44:41  -109.766597  -2.31  -1.97
iter:   5 16:46:03  -109.497256  -2.78  -2.35
iter:   6 16:47:00  -109.369817  -3.00  -2.49
iter:   7 16:47:48  -109.330872c -3.45  -2.62
iter:   8 16:48:29  -109.305728c -3.86  -2.75
iter:   9 16:49:06  -109.299480c -4.14  -2.87
iter:  10 16:49:43  -109.294462c -4.76  -2.99
iter:  11 16:50:21  -109.290520c -4.37  -3.06
iter:  12 16:50:59  -109.290149c -4.77  -3.22
iter:  13 16:51:36  -109.291891c -5.13  -3.34
iter:  14 16:52:14  -109.291032c -5.08  -3.33
iter:  15 16:52:50  -109.290221c -5.45  -3.54
iter:  16 16:53:26  -109.290589c -5.47  -3.63
iter:  17 16:54:04  -109.290019c -5.61  -3.73
iter:  18 16:54:42  -109.289918c -5.99  -3.83
iter:  19 16:55:19  -109.289838c -6.29  -3.93
iter:  20 16:55:57  -109.289513c -6.41  -3.94
iter:  21 16:56:35  -109.289557c -6.87  -4.07c
iter:  22 16:57:12  -109.289429c -6.51  -4.13c
iter:  23 16:57:50  -109.289573c -6.78  -4.21c
iter:  24 16:58:28  -109.289589c -6.99  -4.34c
iter:  25 16:59:08  -109.289625c -7.21  -4.46c
iter:  26 16:59:46  -109.289676c -7.08  -4.53c
iter:  27 17:00:23  -109.289604c -7.51c -4.53c

Converged after 27 iterations.

Dipole moment: (-1.918283, -1.657616, 0.236468) |e|*Ang

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

Kinetic:       -190.459275
Potential:      +28.278131
External:        +0.000000
XC:             +56.671840
Entropy (-ST):   -2.127126
Local:           -2.716737
--------------------------
Free energy:   -110.353167
Extrapolated:  -109.289604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53545    1.37060
  0   283     -0.52471    1.32342
  0   284     -0.50180    1.21737
  0   285     -0.48631    1.14246

  1   282     -0.52724    1.33467
  1   283     -0.49195    1.16997
  1   284     -0.48311    1.12675
  1   285     -0.46277    1.02572


Fermi level: -0.45762

No gap

Forces in eV/Ang:
  0 Au    0.24214    0.03154    0.07768
  1 Pd    0.05090   -0.01282    0.15941
  2 Pd   -0.05338    0.14990   -0.04415
  3 Pd   -0.02731   -0.00131    0.04141
  4 Pd   -0.09260   -0.02266   -0.08444
  5 Au   -0.01681   -0.10124   -0.23568
  6 Pd    0.06913    0.08916    0.01372
  7 Pd   -0.25712   -0.07218    0.01472
  8 Pd    0.02338   -0.09591    0.04269
  9 Pd    0.08904    0.00682    0.09595
 10 Pd   -0.09578   -0.08236   -0.03300
 11 Au    0.05466    0.05178   -0.15735
 12 Pd    0.01856   -0.05766    0.16791
 13 Pd   -0.02536    0.01608    0.00213
 14 Au   -0.10010    0.03050   -0.00805
 15 Pd   -0.00926   -0.03654   -0.01532
 16 Pd    0.10407    0.01774    0.02812
 17 Pd    0.06547   -0.14290    0.04366
 18 Au    0.10095    0.04750    0.24934
 19 Pd    0.02542   -0.00308    0.12356
 20 Pd    0.02815   -0.04526    0.02835
 21 Pd   -0.00711    0.01003    0.01349
 22 Pd   -0.00534    0.02628   -0.11059
 23 Au   -0.15061    0.08157    0.02693
 24 Au    0.12762   -0.04231   -0.11246
 25 Pd   -0.02325   -0.06981    0.01528
 26 Pd   -0.06574    0.03306    0.00038
 27 Au   -0.04109    0.08030   -0.18325
 28 Pd   -0.11738   -0.00859   -0.08381
 29 Pd    0.09724    0.00274    0.02660
 30 Pd    0.03775    0.06080    0.00570
 31 Pd    0.03857    0.07359    0.06111
 32 Pd   -0.07407   -0.00018    0.04641
 33 Pd    0.01234    0.00903   -0.03297
 34 Pd    0.15247    0.07256    0.05384
 35 Pd    0.07575   -0.10152    0.00869
 36 Pd   -0.09490    0.01570   -0.02689
 37 Pd   -0.15874   -0.02160   -0.28054

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.337441    0.022398   10.055935    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092627    2.192620   10.127239    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596922    4.067851   10.894772    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775201    1.829092   10.902229    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258003    3.663535   11.678582    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461418    1.502849   11.580738    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970288    3.284999   12.546498    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180841    1.126432   12.549325    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684609    2.954384   13.344691    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876068    0.725574   13.340348    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394284    2.589348   14.192581    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.583115    0.357225   14.177409    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062180    2.200624   14.964609    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300541   -0.003836   14.996072    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.764390    1.852835   15.821331    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598456    4.049196   15.789268    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504369    1.463193   16.628456    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298270    3.673974   16.613201    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.208220    1.089722   17.530381    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984049    3.321891   17.488296    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911254    0.712017   18.275483    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676426    2.934919   18.262420    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580589    0.354910   19.040743    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.347092    2.587163   19.102956    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.896048    4.347136   10.013820    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690889    6.595209   10.084040    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.323583    6.211833   10.872398    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.042772    5.815478   11.666127    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.784225    5.499547   12.556627    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483725    5.110452   13.353514    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185230    4.741850   14.190512    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663211    6.575792   14.977475    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850041    4.414682   14.981209    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386133    6.202098   15.823383    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096364    5.857161   16.658079    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787145    5.464264   17.442415    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469042    5.150979   18.238631    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136789    4.758338   18.980384    ( 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 17:01:21  -110.981112  -2.15
iter:   2 17:01:59  -124.832556  -1.68  -2.09
iter:   3 17:02:35  -110.756921  -2.23  -1.66
iter:   4 17:03:11  -109.511422  -2.77  -2.23
iter:   5 17:03:54  -109.397347  -3.45  -2.69
iter:   6 17:04:38  -109.404470c -4.03  -2.96
iter:   7 17:05:24  -109.381368c -4.51  -2.94
iter:   8 17:06:11  -109.377669c -4.48  -3.15
iter:   9 17:07:01  -109.376125c -4.73  -3.30
iter:  10 17:07:49  -109.375492c -5.30  -3.47
iter:  11 17:08:39  -109.374975c -5.14  -3.57
iter:  12 17:09:21  -109.375496c -5.61  -3.70
iter:  13 17:10:01  -109.375005c -5.85  -3.78
iter:  14 17:10:41  -109.374854c -6.07  -3.72
iter:  15 17:11:17  -109.374687c -6.09  -3.99
iter:  16 17:11:57  -109.374738c -6.58  -4.26c
iter:  17 17:12:38  -109.374733c -6.93  -4.32c
iter:  18 17:13:27  -109.374733c -7.11  -4.40c
iter:  19 17:14:11  -109.374834c -7.15  -4.48c
iter:  20 17:15:03  -109.374733c -7.31  -4.44c
iter:  21 17:15:48  -109.374771c -7.60c -4.61c

Converged after 21 iterations.

Dipole moment: (-2.343701, -2.121141, 0.288410) |e|*Ang

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

Kinetic:       -191.383579
Potential:      +28.960725
External:        +0.000000
XC:             +56.781917
Entropy (-ST):   -2.116231
Local:           -2.675717
--------------------------
Free energy:   -110.432887
Extrapolated:  -109.374771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53984    1.36058
  0   283     -0.52613    1.29952
  0   284     -0.50986    1.22380
  0   285     -0.49262    1.14048

  1   282     -0.53105    1.32174
  1   283     -0.49881    1.17071
  1   284     -0.48995    1.12738
  1   285     -0.47198    1.03822


Fermi level: -0.46433

No gap

Forces in eV/Ang:
  0 Au    0.16673   -0.02906    0.01877
  1 Pd    0.05650    0.03703    0.10467
  2 Pd   -0.05364    0.00789    0.00438
  3 Pd    0.00316    0.00699    0.03760
  4 Pd   -0.03617   -0.00714   -0.00851
  5 Au   -0.04176   -0.05951   -0.12854
  6 Pd   -0.01661    0.06926    0.02170
  7 Pd   -0.12214   -0.02207    0.07359
  8 Pd    0.04551   -0.04701   -0.00423
  9 Pd   -0.01734    0.00856    0.06230
 10 Pd   -0.04154   -0.05268   -0.06623
 11 Au    0.05642    0.04476   -0.08078
 12 Pd   -0.02932   -0.04521    0.10527
 13 Pd   -0.02369    0.01572    0.03374
 14 Au    0.05377   -0.01624    0.01244
 15 Pd   -0.00931   -0.06968   -0.01392
 16 Pd    0.03606   -0.00806   -0.02667
 17 Pd    0.00916   -0.11149   -0.04546
 18 Au    0.03684    0.02952    0.16263
 19 Pd    0.02604   -0.03870    0.07789
 20 Pd    0.01783    0.00271    0.02570
 21 Pd   -0.00513   -0.02335    0.00193
 22 Pd    0.00156    0.04310   -0.05278
 23 Au   -0.11720    0.04236    0.02019
 24 Au    0.05474    0.00451   -0.04456
 25 Pd   -0.03294   -0.01229    0.03200
 26 Pd    0.03118    0.05189    0.00929
 27 Au   -0.02766    0.01567   -0.11428
 28 Pd   -0.08696   -0.00146   -0.04072
 29 Pd    0.03965    0.02192    0.01355
 30 Pd    0.01162    0.04845   -0.05528
 31 Pd   -0.01165    0.02448    0.04767
 32 Pd   -0.00204   -0.00423    0.03721
 33 Pd    0.06677    0.03108   -0.08713
 34 Pd    0.11798    0.08709   -0.03706
 35 Pd    0.02939   -0.02444    0.00284
 36 Pd   -0.06244   -0.02296   -0.01332
 37 Pd   -0.11962    0.00830   -0.08057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.366721    0.028643   10.060159    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099762    2.190656   10.149813    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594106    4.086307   10.892224    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770126    1.828535   10.907908    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246880    3.661655   11.666945    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.456216    1.500667   11.540719    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975686    3.290288   12.550860    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160399    1.124986   12.554230    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685645    2.950360   13.347987    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880242    0.724961   13.347297    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388408    2.586651   14.194363    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.586891    0.359971   14.166527    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061689    2.196295   14.975132    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301878   -0.003147   14.998160    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.751586    1.858765   15.823571    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599504    4.049332   15.785672    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516090    1.464273   16.631681    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306676    3.663952   16.615205    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.221581    1.092078   17.565244    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988117    3.325655   17.505977    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916192    0.704923   18.280129    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673628    2.936390   18.263713    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579038    0.355190   19.025187    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.329011    2.597535   19.108834    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.910871    4.335613    9.995587    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693356    6.589585   10.087748    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.308611    6.211855   10.869839    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.034222    5.814466   11.644360    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.777471    5.499500   12.554656    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491511    5.107618   13.356935    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189656    4.743406   14.195126    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666217    6.578739   14.981354    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.840824    4.417652   14.984494    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387782    6.198560   15.823918    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.112429    5.862330   16.668253    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796686    5.450838   17.443188    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458690    5.155830   18.232728    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117204    4.755841   18.941042    ( 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 17:16:56  -110.384364  -2.25
iter:   2 17:18:01  -118.959816  -1.91  -2.20
iter:   3 17:18:52  -110.104439  -2.41  -1.77
iter:   4 17:19:38  -109.462346  -3.02  -2.36
iter:   5 17:20:19  -109.418397  -3.66  -2.84
iter:   6 17:20:55  -109.416299c -4.24  -3.01
iter:   7 17:21:33  -109.408860c -4.73  -3.10
iter:   8 17:22:11  -109.406322c -4.52  -3.23
iter:   9 17:22:49  -109.405850c -5.03  -3.43
iter:  10 17:23:26  -109.404903c -5.33  -3.54
iter:  11 17:24:04  -109.405229c -5.40  -3.70
iter:  12 17:24:42  -109.404919c -5.88  -3.78
iter:  13 17:25:13  -109.404960c -5.98  -3.89
iter:  14 17:25:46  -109.404788c -6.28  -3.77
iter:  15 17:26:19  -109.404635c -6.23  -4.07c
iter:  16 17:26:54  -109.404611c -6.45  -4.25c
iter:  17 17:27:35  -109.404665c -7.01  -4.41c
iter:  18 17:28:17  -109.404622c -7.26  -4.44c
iter:  19 17:28:59  -109.404655c -7.30  -4.50c
iter:  20 17:29:41  -109.404720c -7.43c -4.59c

Converged after 20 iterations.

Dipole moment: (-2.772339, -2.544079, 0.336092) |e|*Ang

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

Kinetic:       -191.076412
Potential:      +28.605632
External:        +0.000000
XC:             +56.787591
Entropy (-ST):   -2.105236
Local:           -2.668913
--------------------------
Free energy:   -110.457338
Extrapolated:  -109.404720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54522    1.35435
  0   283     -0.52810    1.27735
  0   284     -0.51870    1.23343
  0   285     -0.49851    1.13599

  1   282     -0.53552    1.31122
  1   283     -0.50580    1.17157
  1   284     -0.49605    1.12393
  1   285     -0.48088    1.04867


Fermi level: -0.47114

No gap

Forces in eV/Ang:
  0 Au    0.08526   -0.08588   -0.04520
  1 Pd    0.06025    0.08139    0.04873
  2 Pd   -0.05417   -0.12747    0.04205
  3 Pd    0.03567    0.00898    0.03265
  4 Pd    0.00654    0.00240    0.04904
  5 Au   -0.05971   -0.03229   -0.04666
  6 Pd   -0.08225    0.05476    0.02944
  7 Pd   -0.02157    0.01334    0.11881
  8 Pd    0.06293   -0.01147   -0.04372
  9 Pd   -0.09845    0.01051    0.03798
 10 Pd    0.00025   -0.02719   -0.09348
 11 Au    0.05720    0.03418   -0.02061
 12 Pd   -0.06553   -0.03363    0.05988
 13 Pd   -0.02762    0.01333    0.05838
 14 Au    0.18556   -0.05251    0.03508
 15 Pd   -0.01324   -0.10193   -0.00531
 16 Pd   -0.02299   -0.02636   -0.06891
 17 Pd   -0.04831   -0.09882   -0.13974
 18 Au   -0.02004    0.01991    0.09366
 19 Pd    0.03000   -0.07245    0.04292
 20 Pd    0.01191    0.04952    0.02484
 21 Pd   -0.00710   -0.05400   -0.00758
 22 Pd    0.00741    0.05864    0.00542
 23 Au   -0.08463    0.00939    0.02155
 24 Au   -0.00713    0.04827    0.00267
 25 Pd   -0.04197    0.03944    0.03716
 26 Pd    0.13135    0.07771    0.01409
 27 Au   -0.01633   -0.03294   -0.06346
 28 Pd   -0.06395    0.00553   -0.01396
 29 Pd   -0.00553    0.04246    0.00256
 30 Pd   -0.01501    0.04332   -0.10351
 31 Pd   -0.04984   -0.01377    0.04474
 32 Pd    0.06283   -0.01382    0.03794
 33 Pd    0.10945    0.05199   -0.13768
 34 Pd    0.09633    0.10709   -0.11603
 35 Pd   -0.01337    0.04264    0.00041
 36 Pd   -0.03574   -0.05774    0.00835
 37 Pd   -0.08185    0.04206    0.12305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.387271    0.022677   10.056778    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108878    2.198097   10.164245    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587805    4.080863   10.895735    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771524    1.829184   10.913597    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243040    3.661218   11.667074    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.447729    1.497467   11.518629    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969226    3.297473   12.555884    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150937    1.126458   12.568604    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692292    2.948290   13.344699    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871288    0.725643   13.353531    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386600    2.583491   14.186135    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.593967    0.364223   14.160800    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054562    2.191374   14.984550    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300036   -0.001632   15.005121    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.765194    1.856046   15.828357    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598792    4.039460   15.783506    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518423    1.461927   16.625965    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305221    3.650535   16.601492    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.225075    1.094733   17.589367    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992914    3.320213   17.517779    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919554    0.706925   18.284658    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671583    2.931519   18.263435    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579076    0.360988   19.019217    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.313082    2.602747   19.113663    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.916101    4.335231    9.988015    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690596    6.591585   10.093210    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.315220    6.219383   10.869983    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.028748    5.809674   11.629114    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768944    5.500139   12.553223    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493725    5.110481   13.358603    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189912    4.747885   14.186849    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662209    6.577961   14.987140    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.843449    4.417739   14.989461    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399597    6.201965   15.810568    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.128515    5.874971   16.660934    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799235    5.449617   17.443516    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.450964    5.152211   18.230928    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.100897    4.759116   18.937073    ( 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 17:30:37  -109.784688  -2.48
iter:   2 17:31:15  -113.851388  -2.39  -2.43
iter:   3 17:31:51  -109.520291  -2.81  -1.90
iter:   4 17:32:28  -109.449707  -3.59  -2.76
iter:   5 17:33:05  -109.441230c -4.37  -3.04
iter:   6 17:33:42  -109.439418c -4.79  -3.22
iter:   7 17:34:19  -109.437756c -4.71  -3.29
iter:   8 17:34:57  -109.437744c -4.98  -3.46
iter:   9 17:35:35  -109.437515c -5.41  -3.59
iter:  10 17:36:12  -109.437189c -5.55  -3.59
iter:  11 17:36:52  -109.437147c -5.83  -3.80
iter:  12 17:37:30  -109.436845c -6.21  -3.88
iter:  13 17:38:07  -109.436869c -5.99  -3.96
iter:  14 17:38:46  -109.436688c -6.30  -4.13c
iter:  15 17:39:24  -109.436801c -6.74  -4.27c
iter:  16 17:40:00  -109.436648c -6.93  -4.19c
iter:  17 17:40:38  -109.436664c -7.06  -4.33c
iter:  18 17:41:20  -109.436703c -7.33  -4.43c
iter:  19 17:42:03  -109.436682c -7.34  -4.50c
iter:  20 17:42:43  -109.436723c -7.54c -4.59c

Converged after 20 iterations.

Dipole moment: (-2.065209, -2.186873, 0.294175) |e|*Ang

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

Kinetic:       -192.002025
Potential:      +29.365983
External:        +0.000000
XC:             +56.897058
Entropy (-ST):   -2.097392
Local:           -2.649043
--------------------------
Free energy:   -110.485418
Extrapolated:  -109.436723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54940    1.35272
  0   283     -0.53259    1.27703
  0   284     -0.52576    1.24522
  0   285     -0.50095    1.12562

  1   282     -0.53965    1.30932
  1   283     -0.50978    1.16880
  1   284     -0.49883    1.11515
  1   285     -0.48655    1.05424


Fermi level: -0.47569

No gap

Forces in eV/Ang:
  0 Au    0.01834   -0.02682   -0.03804
  1 Pd    0.00971    0.04598    0.02180
  2 Pd   -0.00053   -0.04221    0.02675
  3 Pd   -0.01633    0.01104    0.02065
  4 Pd   -0.02137   -0.01509    0.03103
  5 Au    0.05913   -0.05167   -0.02963
  6 Pd   -0.02841    0.00966    0.05081
  7 Pd   -0.01319   -0.00178    0.02081
  8 Pd   -0.00721    0.00945   -0.02017
  9 Pd   -0.05153    0.02290    0.04060
 10 Pd    0.00534    0.01140   -0.09058
 11 Au    0.02117    0.01471   -0.06315
 12 Pd    0.02825    0.00390    0.05602
 13 Pd   -0.00302   -0.01124    0.01878
 14 Au    0.05187   -0.05677   -0.02814
 15 Pd    0.02194   -0.00922   -0.01039
 16 Pd    0.01255   -0.00414   -0.02564
 17 Pd   -0.00968    0.02098   -0.03229
 18 Au   -0.03260    0.04714    0.06241
 19 Pd   -0.02314   -0.01105   -0.00462
 20 Pd    0.01571    0.00765    0.00572
 21 Pd   -0.01489   -0.01470    0.00825
 22 Pd    0.00103   -0.00957    0.00571
 23 Au   -0.02508    0.00524   -0.00041
 24 Au   -0.01333    0.03115    0.01590
 25 Pd    0.03164    0.02916    0.05640
 26 Pd    0.03121    0.01697    0.01238
 27 Au    0.01959    0.00139   -0.04201
 28 Pd   -0.03594   -0.00730    0.01545
 29 Pd   -0.04420    0.05044   -0.02052
 30 Pd    0.00924    0.00413   -0.06027
 31 Pd   -0.00637   -0.00783    0.03563
 32 Pd    0.03975   -0.07281    0.00991
 33 Pd    0.03809   -0.01729   -0.02594
 34 Pd   -0.01805   -0.03021   -0.02776
 35 Pd   -0.01633    0.03203    0.01457
 36 Pd    0.01237   -0.01827   -0.05031
 37 Pd   -0.04103    0.03103    0.02693

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.400927    0.018025   10.050794    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114330    2.206611   10.175513    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585395    4.075968   10.900342    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768894    1.830827   10.919204    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237169    3.658744   11.669627    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.452208    1.489373   11.500807    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963831    3.301724   12.565343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143427    1.126802   12.577091    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693562    2.948651   13.341227    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.861527    0.728885   13.362035    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386123    2.583946   14.171393    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.599669    0.367915   14.148911    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055931    2.189765   14.996545    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299401   -0.002641   15.010408    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.774941    1.848262   15.826511    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601845    4.035146   15.780743    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522629    1.460694   16.620997    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304666    3.647847   16.592649    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.223742    1.102338   17.611339    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991938    3.317626   17.523770    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923638    0.707523   18.287686    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668347    2.928105   18.264662    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578962    0.361490   19.015639    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.301681    2.606750   19.116184    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.918149    4.337431    9.984815    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694664    6.595573   10.103453    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.319198    6.224046   10.871252    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.028232    5.807666   11.615060    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760478    5.499374   12.554956    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489314    5.117854   13.356828    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191926    4.749910   14.176627    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660376    6.576795   14.994404    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848444    4.408255   14.992856    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409021    6.199968   15.802848    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.133597    5.875566   16.656342    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799244    5.451612   17.445745    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.448644    5.149334   18.222376    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.086917    4.764129   18.933430    ( 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 17:43:39  -109.533194  -2.70
iter:   2 17:44:17  -110.791833  -2.95  -2.72
iter:   3 17:44:56  -109.458597  -3.33  -2.15
iter:   4 17:45:33  -109.457657  -4.18  -3.25
iter:   5 17:46:14  -109.455702c -4.78  -3.25
iter:   6 17:46:52  -109.454401c -4.93  -3.38
iter:   7 17:47:30  -109.454002c -4.97  -3.52
iter:   8 17:48:06  -109.454138c -5.46  -3.68
iter:   9 17:48:44  -109.453718c -5.51  -3.77
iter:  10 17:49:21  -109.453819c -5.83  -3.94
iter:  11 17:50:02  -109.453643c -6.15  -4.00
iter:  12 17:50:47  -109.453393c -6.25  -4.15c
iter:  13 17:51:33  -109.453497c -6.63  -4.32c
iter:  14 17:52:19  -109.453399c -6.87  -4.38c
iter:  15 17:53:10  -109.453434c -7.01  -4.49c
iter:  16 17:54:00  -109.453460c -7.20  -4.61c
iter:  17 17:54:44  -109.453449c -7.55c -4.73c

Converged after 17 iterations.

Dipole moment: (-1.726560, -1.881541, 0.257574) |e|*Ang

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

Kinetic:       -191.951592
Potential:      +29.300085
External:        +0.000000
XC:             +56.895070
Entropy (-ST):   -2.091671
Local:           -2.651177
--------------------------
Free energy:   -110.499284
Extrapolated:  -109.453449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55124    1.35335
  0   283     -0.53467    1.27883
  0   284     -0.52864    1.25077
  0   285     -0.50114    1.11822

  1   282     -0.54188    1.31172
  1   283     -0.51142    1.16854
  1   284     -0.49869    1.10610
  1   285     -0.48856    1.05579


Fermi level: -0.47739

No gap

Forces in eV/Ang:
  0 Au    0.02137    0.00414   -0.03704
  1 Pd   -0.02426    0.01825    0.01364
  2 Pd    0.00548   -0.00586    0.01173
  3 Pd    0.00536    0.01821    0.02676
  4 Pd   -0.00603    0.01288    0.00665
  5 Au    0.03429   -0.02149   -0.02276
  6 Pd   -0.00862   -0.01497    0.01830
  7 Pd    0.01959   -0.01053   -0.01636
  8 Pd   -0.00583   -0.00003   -0.01587
  9 Pd   -0.01576    0.01118    0.01897
 10 Pd    0.00719    0.02543   -0.01996
 11 Au    0.00925   -0.00017   -0.04494
 12 Pd   -0.00177    0.00213    0.03623
 13 Pd    0.01548   -0.00958    0.01341
 14 Au    0.01741   -0.03585   -0.00154
 15 Pd    0.01478    0.00046   -0.01418
 16 Pd    0.01697    0.00845   -0.01874
 17 Pd   -0.00585    0.02313   -0.01012
 18 Au   -0.02983    0.01198    0.02726
 19 Pd   -0.00827    0.00695   -0.01531
 20 Pd   -0.00026    0.00066   -0.01417
 21 Pd   -0.01857    0.00106   -0.01587
 22 Pd    0.00296   -0.00633   -0.00749
 23 Au   -0.00592    0.00211   -0.01009
 24 Au    0.00668    0.01402    0.02620
 25 Pd    0.02284    0.01129    0.05283
 26 Pd   -0.01112   -0.01304    0.00801
 27 Au    0.01701   -0.01389   -0.01526
 28 Pd   -0.01374   -0.00425    0.02249
 29 Pd   -0.03171    0.03724   -0.01551
 30 Pd    0.00323   -0.00052   -0.02471
 31 Pd   -0.01631   -0.00841    0.04030
 32 Pd    0.02007   -0.03510    0.01747
 33 Pd    0.01115   -0.00764   -0.01710
 34 Pd   -0.02322   -0.04397   -0.00824
 35 Pd   -0.01962    0.01657    0.00737
 36 Pd   -0.00214   -0.00559   -0.05158
 37 Pd   -0.00135    0.00925    0.00450

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.416613    0.015844   10.041418    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114775    2.214816   10.187028    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583714    4.072769   10.904877    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768879    1.834798   10.927781    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232269    3.659830   11.671171    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.457667    1.481468   11.482369    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958991    3.302820   12.573675    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140427    1.125295   12.581228    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694706    2.947997   13.336495    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.853093    0.732255   13.370613    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386387    2.587625   14.160223    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.605456    0.370529   14.134317    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054428    2.188061   15.010530    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301475   -0.004305   15.016604    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.784350    1.838592   15.826778    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605503    4.031140   15.776460    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528486    1.461205   16.614575    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303543    3.647009   16.584268    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.219567    1.108202   17.632432    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991484    3.316712   17.527232    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926257    0.707965   18.287715    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663185    2.925872   18.262356    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579367    0.362010   19.010624    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.291341    2.610518   19.116865    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.922229    4.340058    9.985358    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699696    6.599249   10.118244    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.319586    6.225412   10.873065    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.029249    5.803315   11.601998    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752270    5.498472   12.559064    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483028    5.127827   13.354004    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193590    4.751822   14.166543    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656012    6.574890   15.005962    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854027    4.398559   14.998653    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.417586    6.198505   15.793614    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.136296    5.871429   16.651891    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796948    5.454255   17.448033    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.444906    5.146612   18.209228    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.076206    4.768352   18.929658    ( 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 17:55:43  -109.489473  -2.69
iter:   2 17:56:21  -109.581128  -3.47  -2.98
iter:   3 17:56:58  -109.495995c -3.83  -2.63
iter:   4 17:57:36  -109.465770c -4.39  -2.94
iter:   5 17:58:10  -109.464264c -4.83  -3.31
iter:   6 17:58:50  -109.463835c -5.03  -3.43
iter:   7 17:59:25  -109.463690c -5.13  -3.56
iter:   8 18:00:04  -109.463594c -5.44  -3.74
iter:   9 18:00:44  -109.465528c -5.58  -3.79
iter:  10 18:01:35  -109.463382c -5.79  -3.57
iter:  11 18:02:09  -109.463198c -6.12  -4.03c
iter:  12 18:02:50  -109.463183c -6.28  -4.12c
iter:  13 18:03:26  -109.463140c -6.59  -4.27c
iter:  14 18:04:06  -109.463132c -6.67  -4.38c
iter:  15 18:04:43  -109.463212c -6.98  -4.54c
iter:  16 18:05:32  -109.463141c -7.17  -4.53c
iter:  17 18:06:18  -109.463173c -7.51c -4.59c

Converged after 17 iterations.

Dipole moment: (-1.305005, -1.736452, 0.239276) |e|*Ang

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

Kinetic:       -191.524223
Potential:      +28.933104
External:        +0.000000
XC:             +56.824159
Entropy (-ST):   -2.085847
Local:           -2.653289
--------------------------
Free energy:   -110.506096
Extrapolated:  -109.463173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55316    1.35629
  0   283     -0.53658    1.28185
  0   284     -0.53105    1.25623
  0   285     -0.50131    1.11290

  1   282     -0.54454    1.31808
  1   283     -0.51270    1.16867
  1   284     -0.49825    1.09775
  1   285     -0.48938    1.05366


Fermi level: -0.47864

No gap

Forces in eV/Ang:
  0 Au    0.01110    0.01517   -0.02623
  1 Pd   -0.02201    0.00134   -0.00799
  2 Pd    0.01647    0.01000    0.00015
  3 Pd    0.00272    0.00587    0.01058
  4 Pd   -0.00443    0.01034   -0.00681
  5 Au    0.02852    0.00137   -0.01044
  6 Pd    0.01124   -0.02271    0.01126
  7 Pd    0.01098   -0.00977   -0.01977
  8 Pd   -0.00218   -0.00009    0.01158
  9 Pd    0.01152    0.00306    0.02573
 10 Pd    0.00904    0.01640    0.00819
 11 Au    0.01446   -0.00474   -0.01281
 12 Pd    0.00246   -0.00051    0.00528
 13 Pd    0.00881   -0.00794   -0.00552
 14 Au   -0.02069   -0.00799   -0.01033
 15 Pd   -0.00592    0.01699   -0.01728
 16 Pd    0.01250    0.00017   -0.00549
 17 Pd    0.00379    0.02923    0.02746
 18 Au   -0.02017   -0.00978    0.00166
 19 Pd   -0.01231    0.00949   -0.01661
 20 Pd   -0.01602   -0.00509   -0.01115
 21 Pd   -0.00396    0.01628   -0.01839
 22 Pd    0.00176   -0.01150   -0.01673
 23 Au    0.00697    0.00823   -0.01219
 24 Au    0.01083   -0.00252    0.02418
 25 Pd    0.00532    0.00792    0.02380
 26 Pd   -0.01851   -0.01784   -0.00427
 27 Au    0.01671   -0.00003   -0.00329
 28 Pd    0.00661   -0.00619    0.03691
 29 Pd   -0.01846    0.01231    0.00245
 30 Pd    0.00619    0.00017    0.00975
 31 Pd   -0.00755   -0.00198    0.01919
 32 Pd   -0.00540   -0.01844    0.00682
 33 Pd   -0.00959   -0.00047   -0.00344
 34 Pd   -0.03081   -0.03332    0.00805
 35 Pd   -0.01908   -0.00087    0.01240
 36 Pd    0.00396    0.00737   -0.03168
 37 Pd    0.01920   -0.01011   -0.00783

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.626    22.626   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.869    86.869   1.3% ||
Hamiltonian:                                16.577     0.076   0.0% |
 Atomic:                                     4.643     3.667   0.1% |
  XC Correction:                             0.976     0.976   0.0% |
 Calculate atomic Hamiltonians:              6.539     6.539   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 5.256     5.256   0.1% |
LCAO initialization:                        62.991     0.312   0.0% |
 LCAO eigensolver:                           3.855     0.002   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.091     0.091   0.0% |
  Orbital Layouts:                           0.224     0.224   0.0% |
  Potential matrix:                          3.457     3.457   0.1% |
  Sum over cells:                            0.042     0.042   0.0% |
 LCAO to grid:                              57.843    57.843   0.9% |
 Set positions (LCAO WFS):                   0.981     0.201   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.529     0.529   0.0% |
  ST tci:                                    0.193     0.193   0.0% |
  mktci:                                     0.056     0.056   0.0% |
PWDescriptor:                                0.651     0.651   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                6491.628   236.082   3.5% ||
 Davidson:                                5381.250  1040.537  15.5% |-----|
  Apply H:                                 555.324   543.669   8.1% |--|
   HMM T:                                   11.655    11.655   0.2% |
  Subspace diag:                           947.802     0.059   0.0% |
   calc_h_matrix:                          714.842   154.690   2.3% ||
    Apply H:                               560.153   547.306   8.2% |--|
     HMM T:                                 12.846    12.846   0.2% |
   diagonalize:                             25.567    25.567   0.4% |
   rotate_psi:                             207.333   207.333   3.1% ||
  calc. matrices:                         2035.180   947.580  14.1% |-----|
   Apply H:                               1087.601  1064.352  15.9% |-----|
    HMM T:                                  23.248    23.248   0.3% |
  diagonalize:                             410.476   410.476   6.1% |-|
  rotate_psi:                              391.931   391.931   5.8% |-|
 Density:                                  523.840     0.009   0.0% |
  Atomic density matrices:                   1.995     1.995   0.0% |
  Mix:                                     204.688   204.688   3.0% ||
  Multipole moments:                         0.138     0.138   0.0% |
  Pseudo density:                          317.010   317.002   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              332.199     2.061   0.0% |
  Atomic:                                   49.100    24.612   0.4% |
   XC Correction:                           24.489    24.489   0.4% |
  Calculate atomic Hamiltonians:           151.635   151.635   2.3% ||
  Communicate:                               0.392     0.392   0.0% |
  Poisson:                                   1.169     1.169   0.0% |
  XC 3D grid:                              127.843   127.843   1.9% ||
 Orthonormalize:                            18.256     0.003   0.0% |
  calc_s_matrix:                             3.072     3.072   0.0% |
  inverse-cholesky:                          0.408     0.408   0.0% |
  projections:                              10.178    10.178   0.2% |
  rotate_psi_s:                              4.595     4.595   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      33.593    33.593   0.5% |
-------------------------------------------------------------------
Total:                                              6714.975 100.0%

Memory usage: 912.81 MiB
Date: Sat Mar 25 18:06:30 2023
