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

User:   lacmarco@node028.cluster
Date:   Sat Mar 25 02:01:26 2023
Arch:   x86_64
Pid:    67259
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: 174.15 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                   
                   PPd                         
              Pd             Au    Pd          
              Pd      Pd     Au                
        Pd             Au             Pd       
                PPd             Pd             
           Pd             Pd                   
                   PPd    Pd                   
              Pd    Pd       Pd    Pd          
              Au      Au     Au                
        Pd             Pd             Pd       
                APd             Au             
           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 Au     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 Pd     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 Au     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 Pd     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 Au     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 02:03:23  -141.295061
iter:   2 02:04:02  -132.843957  -1.28  -1.20
iter:   3 02:04:45  -132.309586  -1.59  -1.26
iter:   4 02:05:29  -149.462326  -1.02  -1.27
iter:   5 02:06:08  -128.032220  -0.68  -1.25
iter:   6 02:06:52  -118.343758  -1.48  -1.61
iter:   7 02:07:31  -112.000017  -1.66  -1.77
iter:   8 02:08:15  -111.123861  -2.36  -1.81
iter:   9 02:08:54  -110.693248  -2.13  -1.89
iter:  10 02:09:39  -109.509548  -2.36  -1.95
iter:  11 02:10:17  -109.286476  -2.69  -2.11
iter:  12 02:11:08  -109.224677  -3.08  -2.17
iter:  13 02:12:01  -109.101626c -3.42  -2.20
iter:  14 02:12:40  -109.104804c -2.98  -2.27
iter:  15 02:13:25  -108.998242c -3.17  -2.30
iter:  16 02:14:04  -108.956534c -3.72  -2.41
iter:  17 02:14:47  -108.932719c -3.94  -2.50
iter:  18 02:15:30  -108.929872c -3.50  -2.60
iter:  19 02:16:11  -108.934197c -4.04  -2.75
iter:  20 02:16:55  -108.919420c -4.24  -2.80
iter:  21 02:17:35  -108.915556c -4.44  -2.96
iter:  22 02:18:19  -108.913751c -4.64  -3.08
iter:  23 02:18:59  -108.913074c -4.71  -3.23
iter:  24 02:19:43  -108.912892c -4.98  -3.24
iter:  25 02:20:23  -108.911330c -5.28  -3.34
iter:  26 02:21:07  -108.910807c -5.54  -3.44
iter:  27 02:21:49  -108.911410c -5.75  -3.51
iter:  28 02:22:31  -108.910146c -5.51  -3.50
iter:  29 02:23:14  -108.910062c -5.79  -3.75
iter:  30 02:23:54  -108.910847c -5.87  -3.81
iter:  31 02:24:39  -108.910045c -6.33  -3.74
iter:  32 02:25:18  -108.910152c -6.50  -4.02c
iter:  33 02:26:02  -108.910369c -6.46  -4.26c
iter:  34 02:26:41  -108.910225c -7.18  -4.27c
iter:  35 02:27:25  -108.910262c -7.34  -4.47c
iter:  36 02:28:06  -108.910246c -7.11  -4.63c
iter:  37 02:28:48  -108.910242c -7.95c -4.76c

Converged after 37 iterations.

Dipole moment: (2.400202, 0.798606, -0.050352) |e|*Ang

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

Kinetic:       -185.107548
Potential:      +25.099028
External:        +0.000000
XC:             +54.845857
Entropy (-ST):   -2.124848
Local:           -2.685155
--------------------------
Free energy:   -109.972666
Extrapolated:  -108.910242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48136    1.44086
  0   283     -0.46408    1.36867
  0   284     -0.43354    1.23003
  0   285     -0.39633    1.04809

  1   282     -0.46371    1.36711
  1   283     -0.41976    1.16380
  1   284     -0.40467    1.08960
  1   285     -0.38687    1.00087


Fermi level: -0.38670

No gap

Forces in eV/Ang:
  0 Pd    0.23820    0.15801    0.57515
  1 Pd   -0.03824   -0.20151    0.27896
  2 Au    0.25586   -0.25384   -0.37615
  3 Pd    0.00536   -0.10381   -0.04627
  4 Pd   -0.06619   -0.18566   -0.18257
  5 Pd    0.15602    0.02128   -0.31645
  6 Au   -0.19983   -0.09623    0.15381
  7 Pd   -0.18027   -0.07801   -0.08464
  8 Pd    0.09625    0.05053    0.24781
  9 Pd   -0.22971   -0.00378    0.21136
 10 Pd    0.12168    0.16812    0.11413
 11 Au    0.10971    0.11007    0.24071
 12 Pd   -0.08175   -0.11765   -0.29659
 13 Pd    0.14464   -0.01163   -0.23038
 14 Pd    0.00398    0.00739   -0.00487
 15 Pd    0.01041    0.04065   -0.06830
 16 Pd   -0.09456    0.19863    0.09091
 17 Pd   -0.23572    0.02584   -0.02517
 18 Au    0.04807    0.00164    0.58498
 19 Au    0.24495   -0.03651    0.67344
 20 Pd    0.20615   -0.20053   -0.01255
 21 Pd    0.18041   -0.10756   -0.06931
 22 Pd   -0.12555    0.07828   -0.19124
 23 Pd   -0.23098    0.11512   -0.32200
 24 Au   -0.17908    0.07300   -0.48869
 25 Pd   -0.13048    0.22137   -0.02832
 26 Au    0.10675   -0.00667   -0.63579
 27 Pd   -0.05933    0.09600   -0.27274
 28 Pd    0.00280    0.34774    0.33025
 29 Pd   -0.06515   -0.15995    0.41045
 30 Pd   -0.09526   -0.13066   -0.02954
 31 Pd    0.07547   -0.10510   -0.11660
 32 Pd    0.23118    0.04849   -0.17867
 33 Pd   -0.19757   -0.02886    0.07763
 34 Au    0.00266    0.19855    0.41931
 35 Pd    0.36971   -0.08540    0.05491
 36 Pd   -0.00255   -0.01938   -0.13318
 37 Pd   -0.39696   -0.02714   -0.35053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303469    0.015801   10.126529    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070658    2.178061   10.096910    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612986    4.004671   10.850624    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793104    1.821462   10.883612    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273030    3.645121   11.689207    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.500418    1.467603   11.675819    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951914    3.287695   12.542071    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159038    1.091305   12.518226    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699609    2.936002   13.370696    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872180    0.732360   13.367051    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394401    2.581393   14.176553    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598371    0.377376   14.189211    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066307    2.186447   14.954707    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294113   -0.001163   14.961327    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792965    1.832582   15.803103    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588441    4.034120   15.796761    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475360    1.485338   16.631907    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.256077    3.666270   16.620299    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.181872    1.099270   17.500539    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.996393    3.293667   17.509385    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915766    0.712684   18.260012    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708025    2.920193   18.254335    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574845    0.374197   19.061367    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359135    2.576093   19.048291    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.851406    4.403724   10.020145    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651099    6.616773   10.066182    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.392907    6.227601   10.824660    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068549    5.871499   11.680191    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767010    5.530304   12.559714    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478301    5.113166   13.386959    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.167539    4.749727   14.162186    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671693    6.584126   14.972705    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.892432    4.401273   14.966498    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.362475    6.225381   15.811354    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074748    5.881753   16.664747    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803701    5.486990   17.447532    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484561    5.127224   18.247948    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.137369    4.760078   19.045439    ( 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 02:29:57  -116.277525  -1.44
iter:   2 02:30:38  -153.801260  -1.09  -1.77
iter:   3 02:31:21  -114.706709  -1.69  -1.40
iter:   4 02:32:06  -109.912147  -2.11  -1.92
iter:   5 02:33:26  -109.443170  -2.68  -2.31
iter:   6 02:34:28  -109.458535  -3.29  -2.40
iter:   7 02:35:17  -109.258950c -3.29  -2.45
iter:   8 02:36:02  -109.226837c -3.96  -2.65
iter:   9 02:36:40  -109.216631c -3.73  -2.77
iter:  10 02:37:19  -109.204821c -4.06  -2.92
iter:  11 02:37:54  -109.203173c -4.63  -3.07
iter:  12 02:38:33  -109.200476c -4.60  -3.13
iter:  13 02:39:13  -109.207262c -4.67  -3.28
iter:  14 02:39:45  -109.202547c -5.06  -3.18
iter:  15 02:40:18  -109.200338c -5.32  -3.34
iter:  16 02:40:52  -109.199917c -5.12  -3.59
iter:  17 02:41:29  -109.200328c -5.79  -3.70
iter:  18 02:42:09  -109.199788c -5.95  -3.75
iter:  19 02:42:48  -109.199644c -5.91  -3.86
iter:  20 02:43:32  -109.200841c -5.93  -3.96
iter:  21 02:44:21  -109.199523c -6.21  -3.65
iter:  22 02:45:06  -109.199496c -6.91  -4.22c
iter:  23 02:45:50  -109.199538c -6.79  -4.28c
iter:  24 02:46:29  -109.199469c -7.01  -4.37c
iter:  25 02:47:02  -109.199537c -7.22  -4.46c
iter:  26 02:47:37  -109.199591c -7.39  -4.55c
iter:  27 02:48:14  -109.199556c -7.50c -4.54c

Converged after 27 iterations.

Dipole moment: (2.322724, -0.033092, 0.055526) |e|*Ang

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

Kinetic:       -190.321024
Potential:      +29.315953
External:        +0.000000
XC:             +55.548099
Entropy (-ST):   -2.114631
Local:           -2.685268
--------------------------
Free energy:   -110.256872
Extrapolated:  -109.199556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49541    1.44668
  0   283     -0.46999    1.33945
  0   284     -0.44548    1.22692
  0   285     -0.41099    1.05842

  1   282     -0.47635    1.36726
  1   283     -0.43048    1.15467
  1   284     -0.42013    1.10377
  1   285     -0.39548    0.98090


Fermi level: -0.39930

No gap

Forces in eV/Ang:
  0 Pd    0.11205    0.12474    0.21680
  1 Pd    0.02728   -0.05005    0.13660
  2 Au   -0.05444    0.01353   -0.15208
  3 Pd    0.00181    0.06771    0.06128
  4 Pd   -0.07488    0.01635   -0.11676
  5 Pd   -0.04973    0.00875   -0.10015
  6 Au    0.08277    0.12211   -0.13944
  7 Pd   -0.12188    0.01242    0.06733
  8 Pd    0.03766   -0.01397   -0.08438
  9 Pd    0.11707   -0.07558   -0.00371
 10 Pd    0.03586   -0.00140    0.00626
 11 Au    0.01376   -0.06055   -0.10846
 12 Pd   -0.05068   -0.01811    0.22331
 13 Pd   -0.02270    0.01375    0.13331
 14 Pd   -0.12111    0.04942    0.04863
 15 Pd   -0.03506   -0.03189    0.03063
 16 Pd    0.06055   -0.01747   -0.04811
 17 Pd    0.12657   -0.03310   -0.09552
 18 Au    0.12691    0.02531    0.22262
 19 Au    0.06365    0.01073    0.24075
 20 Pd    0.07172   -0.08565   -0.00723
 21 Pd    0.05796   -0.03497   -0.01879
 22 Pd   -0.10407    0.07096   -0.04848
 23 Pd   -0.16665    0.07951   -0.10576
 24 Au   -0.00412   -0.06971   -0.06169
 25 Pd    0.03042   -0.02950    0.08376
 26 Au   -0.00148   -0.02041   -0.17423
 27 Pd   -0.13257   -0.08837   -0.07204
 28 Pd    0.02244   -0.06844   -0.15604
 29 Pd    0.06106    0.00914   -0.11852
 30 Pd    0.02839    0.07764    0.06112
 31 Pd   -0.04741    0.08602    0.12437
 32 Pd   -0.07608    0.00617    0.14628
 33 Pd    0.02786    0.00274   -0.00091
 34 Au    0.16065    0.00783    0.03641
 35 Pd    0.17021   -0.07222   -0.00567
 36 Pd   -0.04966    0.00685   -0.02814
 37 Pd   -0.32805   -0.03557   -0.15732

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.322176    0.034081   10.165440    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072925    2.167444   10.119445    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612728    4.000215   10.823977    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793442    1.826880   10.889648    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262738    3.642613   11.671273    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498335    1.469127   11.656638    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.956803    3.299627   12.529490    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140563    1.090898   12.524055    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706281    2.935576   13.366759    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880353    0.723470   13.371642    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401467    2.585225   14.179994    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.602580    0.372941   14.182303    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058463    2.181542   14.973661    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294906    0.000162   14.971376    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778958    1.838513   15.808650    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584606    4.031373   15.798704    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480163    1.488024   16.628465    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.265213    3.663030   16.608578    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197792    1.102255   17.540363    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.009626    3.294049   17.553421    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929015    0.697946   18.258871    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719061    2.913565   18.250500    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559745    0.384320   19.051178    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.334241    2.588087   19.028324    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.846670    4.397342   10.001349    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651540    6.618599   10.075262    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.395272    6.225065   10.789264    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.051703    5.863490   11.665321    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769690    5.530598   12.549393    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483862    5.110429   13.382912    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168581    4.755663   14.168600    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667966    6.591645   14.984416    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.889067    4.403144   14.979284    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.361025    6.225014   15.813092    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.093517    5.887383   16.678951    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.832306    5.476551   17.448176    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478717    5.127561   18.241506    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.089738    4.755292   19.018791    ( 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 02:49:13  -110.990904  -1.96
iter:   2 02:49:51  -119.461762  -1.78  -2.10
iter:   3 02:50:26  -110.588372  -2.19  -1.76
iter:   4 02:51:01  -109.408779  -2.83  -2.20
iter:   5 02:51:43  -109.351038  -3.30  -2.71
iter:   6 02:52:25  -109.316280c -4.12  -2.72
iter:   7 02:52:57  -109.306488c -4.39  -2.99
iter:   8 02:53:33  -109.302707c -4.43  -3.09
iter:   9 02:54:15  -109.302731c -4.60  -3.21
iter:  10 02:55:09  -109.304455c -4.93  -3.30
iter:  11 02:55:50  -109.300030c -5.37  -3.29
iter:  12 02:56:47  -109.299738c -4.89  -3.48
iter:  13 02:57:29  -109.299548c -5.59  -3.70
iter:  14 02:58:28  -109.299734c -6.04  -3.80
iter:  15 02:59:10  -109.299118c -5.58  -3.79
iter:  16 02:59:58  -109.299018c -6.26  -4.11c
iter:  17 03:00:34  -109.299085c -6.68  -4.31c
iter:  18 03:01:32  -109.299057c -6.87  -4.18c
iter:  19 03:02:09  -109.299003c -6.95  -4.36c
iter:  20 03:02:49  -109.299112c -7.03  -4.52c
iter:  21 03:03:27  -109.299095c -7.35  -4.58c
iter:  22 03:04:13  -109.299108c -7.63c -4.85c

Converged after 22 iterations.

Dipole moment: (1.779862, -1.202358, 0.194622) |e|*Ang

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

Kinetic:       -190.920735
Potential:      +29.667895
External:        +0.000000
XC:             +55.680750
Entropy (-ST):   -2.099641
Local:           -2.677197
--------------------------
Free energy:   -110.348928
Extrapolated:  -109.299108

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50691    1.45143
  0   283     -0.47897    1.33351
  0   284     -0.45684    1.23185
  0   285     -0.42391    1.07136

  1   282     -0.48582    1.36362
  1   283     -0.43950    1.14836
  1   284     -0.42986    1.10089
  1   285     -0.40289    0.96642


Fermi level: -0.40961

No gap

Forces in eV/Ang:
  0 Pd    0.03561    0.03245    0.00832
  1 Pd    0.04397    0.01217    0.03915
  2 Au   -0.06533    0.05084   -0.09425
  3 Pd    0.01198    0.03781    0.03775
  4 Pd   -0.04103    0.03871   -0.03978
  5 Pd   -0.09772    0.01903   -0.01493
  6 Au    0.01471    0.03284    0.08286
  7 Pd    0.02421    0.07519    0.23493
  8 Pd    0.00621    0.00230   -0.06219
  9 Pd    0.05062    0.01231   -0.00779
 10 Pd   -0.02365   -0.01658   -0.04887
 11 Au   -0.01441   -0.00925   -0.10379
 12 Pd    0.03685    0.03740    0.09338
 13 Pd   -0.01994   -0.01840    0.10966
 14 Pd   -0.03187    0.01500   -0.01608
 15 Pd    0.01577   -0.04063   -0.05873
 16 Pd    0.06459   -0.09479   -0.10587
 17 Pd    0.12903   -0.02472   -0.08431
 18 Au    0.06032    0.03189    0.15192
 19 Au    0.00647    0.04485    0.14686
 20 Pd    0.00338    0.01342    0.03818
 21 Pd   -0.04472   -0.01103   -0.00098
 22 Pd   -0.01304    0.01265   -0.01423
 23 Pd   -0.07981    0.02187   -0.01813
 24 Au    0.01754   -0.03680   -0.02781
 25 Pd    0.06994   -0.06319    0.07589
 26 Au   -0.02180   -0.01923   -0.08561
 27 Pd   -0.08378   -0.08613    0.02003
 28 Pd   -0.00758   -0.07633   -0.07280
 29 Pd    0.02420    0.02422   -0.14620
 30 Pd    0.07140    0.03619    0.00654
 31 Pd   -0.04293    0.01321    0.01776
 32 Pd   -0.07709   -0.03026    0.05832
 33 Pd    0.09691   -0.00618   -0.07662
 34 Au    0.11147    0.00085    0.01932
 35 Pd    0.01622   -0.03965    0.02213
 36 Pd   -0.04640    0.00856   -0.01412
 37 Pd   -0.19751   -0.00218   -0.05876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340900    0.050664   10.194847    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080610    2.161036   10.141235    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.606256    4.002146   10.789410    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795687    1.833826   10.897884    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250016    3.644624   11.653193    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483870    1.473372   11.639756    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957964    3.308868   12.540227    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132927    1.101850   12.564340    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712077    2.936656   13.358980    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888469    0.721373   13.376188    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402924    2.587196   14.175456    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.604053    0.371312   14.166110    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059553    2.183438   14.992661    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294508   -0.002499   14.990170    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767295    1.843861   15.808433    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585655    4.024068   15.788614    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491447    1.476988   16.610869    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286719    3.657884   16.588719    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.215989    1.108963   17.594266    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.021106    3.301045   17.609980    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.939303    0.689873   18.264482    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719871    2.906786   18.247353    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548425    0.392454   19.040752    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.305449    2.599267   19.010452    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.844250    4.389579    9.979455    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661078    6.612832   10.091561    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.394615    6.220583   10.747531    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028977    5.847175   11.657011    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769708    5.524174   12.538375    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489291    5.110378   13.363972    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179260    4.762102   14.172111    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660443    6.595437   14.990685    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878777    4.399823   14.991703    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372999    6.223307   15.802508    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.120732    5.893617   16.696096    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.854669    5.463649   17.453126    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468267    5.128798   18.233846    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.027983    4.752253   18.990585    ( 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 03:05:31  -110.005123  -1.91
iter:   2 03:06:36  -114.836914  -2.13  -2.28
iter:   3 03:07:23  -109.816881  -2.49  -1.89
iter:   4 03:08:02  -109.396026  -3.18  -2.41
iter:   5 03:08:38  -109.402455  -3.60  -2.86
iter:   6 03:09:09  -109.381732c -4.07  -2.81
iter:   7 03:09:40  -109.371189c -4.29  -3.00
iter:   8 03:10:11  -109.368928c -4.42  -3.14
iter:   9 03:10:44  -109.368068c -4.84  -3.31
iter:  10 03:11:17  -109.370441c -4.88  -3.41
iter:  11 03:11:51  -109.366588c -5.18  -3.31
iter:  12 03:12:29  -109.366345c -5.33  -3.61
iter:  13 03:13:06  -109.366417c -5.78  -3.72
iter:  14 03:13:41  -109.366164c -5.92  -3.76
iter:  15 03:14:17  -109.366100c -5.86  -3.89
iter:  16 03:14:52  -109.366064c -6.24  -4.06c
iter:  17 03:15:27  -109.366012c -6.40  -4.03c
iter:  18 03:16:04  -109.365970c -6.76  -4.09c
iter:  19 03:16:43  -109.365981c -6.73  -4.23c
iter:  20 03:17:21  -109.365967c -6.93  -4.33c
iter:  21 03:18:01  -109.365999c -7.22  -4.39c
iter:  22 03:18:43  -109.365987c -7.22  -4.57c
iter:  23 03:19:32  -109.365996c -7.59c -4.64c

Converged after 23 iterations.

Dipole moment: (0.804083, -1.936326, 0.279312) |e|*Ang

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

Kinetic:       -192.270876
Potential:      +30.680497
External:        +0.000000
XC:             +55.928209
Entropy (-ST):   -2.078996
Local:           -2.664328
--------------------------
Free energy:   -110.405494
Extrapolated:  -109.365996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52081    1.45474
  0   283     -0.49284    1.33711
  0   284     -0.46924    1.22872
  0   285     -0.44099    1.09134

  1   282     -0.49594    1.35078
  1   283     -0.45038    1.13766
  1   284     -0.44148    1.09375
  1   285     -0.41402    0.95677


Fermi level: -0.42267

No gap

Forces in eV/Ang:
  0 Pd    0.00026   -0.02019   -0.00525
  1 Pd    0.04183    0.03972    0.03835
  2 Au   -0.03437    0.02097   -0.03320
  3 Pd   -0.02780    0.01775    0.00469
  4 Pd   -0.00486   -0.00831    0.00883
  5 Pd   -0.00633   -0.00360    0.03111
  6 Au   -0.00264   -0.02375    0.04696
  7 Pd    0.04635    0.00656    0.09451
  8 Pd   -0.02124    0.03935   -0.03248
  9 Pd   -0.00245    0.02542   -0.00715
 10 Pd   -0.03477    0.01238   -0.04904
 11 Au   -0.02169    0.00293   -0.08576
 12 Pd    0.04967    0.00989    0.09849
 13 Pd    0.00880   -0.01947    0.05354
 14 Pd    0.04350   -0.02281    0.00020
 15 Pd    0.05890   -0.01045   -0.06589
 16 Pd    0.03647   -0.04608   -0.04379
 17 Pd    0.02892   -0.02640   -0.02751
 18 Au    0.00619    0.03952    0.04607
 19 Au   -0.05544    0.03837    0.03990
 20 Pd   -0.03336    0.04729    0.00813
 21 Pd   -0.06618   -0.01124   -0.03598
 22 Pd    0.06297   -0.03132   -0.01052
 23 Pd   -0.00325   -0.04239    0.01301
 24 Au   -0.01408    0.00526    0.04157
 25 Pd   -0.00869   -0.00027    0.04044
 26 Au    0.00460   -0.00537   -0.01198
 27 Pd    0.04521    0.00053    0.01777
 28 Pd   -0.04776   -0.03827    0.00883
 29 Pd    0.00132    0.03294   -0.10035
 30 Pd    0.00410    0.01982   -0.01915
 31 Pd    0.00012   -0.04261   -0.01518
 32 Pd    0.01167   -0.02678    0.03744
 33 Pd    0.05162   -0.02005   -0.07434
 34 Au    0.02480   -0.01040    0.03430
 35 Pd   -0.08141    0.01182    0.00278
 36 Pd   -0.06222    0.00355   -0.07350
 37 Pd    0.00744    0.03591    0.05975

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346332    0.053153   10.204245    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086960    2.163247   10.152249    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.601568    4.003976   10.776560    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792696    1.837479   10.900309    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246221    3.643290   11.649133    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481066    1.473757   11.638184    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.958139    3.308693   12.545977    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134776    1.103988   12.581963    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711336    2.941575   13.353847    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890015    0.722985   13.376877    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400039    2.589720   14.169533    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.602356    0.371029   14.152983    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064550    2.184074   15.009200    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295838   -0.005063   15.000196    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769107    1.842635   15.809144    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592424    4.021497   15.779413    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497894    1.470550   16.602835    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294023    3.653601   16.581079    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.221409    1.115054   17.613389    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.018108    3.306640   17.629411    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.938747    0.692231   18.266073    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713712    2.903460   18.241969    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552292    0.391243   19.036416    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.297465    2.597442   19.006448    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.841325    4.388416    9.978236    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661211    6.612576   10.099843    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.395551    6.218973   10.734709    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028992    5.844078   11.655646    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764301    5.519234   12.537071    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490830    5.113745   13.349335    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181227    4.765961   14.171079    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659043    6.591641   14.991072    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878673    4.396448   14.999338    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380398    6.220558   15.792415    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.129951    5.894265   16.705105    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.852242    5.461794   17.454316    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458543    5.129412   18.222871    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013498    4.755499   18.989871    ( 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 03:20:35  -109.706338  -2.64
iter:   2 03:21:27  -114.424025  -2.34  -2.44
iter:   3 03:22:14  -109.544668  -2.82  -1.88
iter:   4 03:23:01  -109.397515  -3.61  -2.65
iter:   5 03:23:44  -109.388073c -4.20  -3.11
iter:   6 03:24:31  -109.386696c -4.83  -3.28
iter:   7 03:25:14  -109.385206c -4.93  -3.37
iter:   8 03:26:08  -109.385778c -5.25  -3.54
iter:   9 03:26:51  -109.384713c -5.48  -3.53
iter:  10 03:27:42  -109.384418c -5.75  -3.70
iter:  11 03:28:22  -109.384067c -5.88  -3.82
iter:  12 03:29:11  -109.384069c -5.84  -3.95
iter:  13 03:30:01  -109.383992c -6.48  -4.07c
iter:  14 03:30:59  -109.383924c -6.47  -4.16c
iter:  15 03:31:50  -109.383945c -6.68  -4.37c
iter:  16 03:32:57  -109.383825c -6.83  -4.13c
iter:  17 03:33:46  -109.383823c -7.37  -4.59c
iter:  18 03:34:31  -109.383848c -7.65c -4.65c

Converged after 18 iterations.

Dipole moment: (0.797395, -1.901106, 0.275412) |e|*Ang

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

Kinetic:       -192.217687
Potential:      +30.573451
External:        +0.000000
XC:             +55.945993
Entropy (-ST):   -2.072730
Local:           -2.649240
--------------------------
Free energy:   -110.420213
Extrapolated:  -109.383848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52427    1.45718
  0   283     -0.49686    1.34230
  0   284     -0.47187    1.22768
  0   285     -0.44464    1.09529

  1   282     -0.49735    1.34444
  1   283     -0.45179    1.13058
  1   284     -0.44302    1.08726
  1   285     -0.41646    0.95471


Fermi level: -0.42552

No gap

Forces in eV/Ang:
  0 Pd   -0.00702    0.00111   -0.00967
  1 Pd    0.00083    0.01301    0.01870
  2 Au   -0.00408   -0.00133   -0.00405
  3 Pd   -0.00123   -0.00874    0.00296
  4 Pd    0.00622   -0.00946    0.01116
  5 Pd    0.01351    0.00364    0.01119
  6 Au   -0.02886   -0.02159    0.06871
  7 Pd    0.02998   -0.00012    0.03996
  8 Pd   -0.01525    0.02959   -0.02116
  9 Pd   -0.01951    0.01351    0.00195
 10 Pd   -0.00039    0.00295   -0.03575
 11 Au    0.00070    0.01750   -0.04669
 12 Pd    0.03305   -0.00205    0.04486
 13 Pd    0.00845   -0.00638    0.02188
 14 Pd    0.04729   -0.02221   -0.00056
 15 Pd    0.03352    0.00127   -0.03907
 16 Pd    0.01029   -0.01365   -0.02135
 17 Pd   -0.01141    0.00592    0.02939
 18 Au   -0.01771    0.01020    0.01512
 19 Au   -0.04597    0.02631    0.01688
 20 Pd   -0.00163    0.01517   -0.01069
 21 Pd   -0.02439   -0.00875   -0.04343
 22 Pd    0.03052   -0.02751   -0.02291
 23 Pd    0.00055   -0.01476    0.00536
 24 Au   -0.01155    0.01751    0.04110
 25 Pd   -0.01527    0.01641    0.02407
 26 Au    0.01124    0.00006   -0.00150
 27 Pd    0.03776    0.01444    0.02474
 28 Pd   -0.02585   -0.00955    0.02903
 29 Pd   -0.01352    0.02087   -0.07862
 30 Pd    0.00475   -0.00487   -0.02458
 31 Pd    0.01977   -0.03580   -0.00627
 32 Pd    0.01930   -0.03142    0.02293
 33 Pd    0.01759   -0.00218   -0.03736
 34 Au   -0.01641   -0.00877    0.02042
 35 Pd   -0.05457    0.01621   -0.00733
 36 Pd   -0.01838   -0.01527   -0.07315
 37 Pd    0.01053    0.02342    0.05964

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349485    0.056605   10.210380    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090253    2.165476   10.162679    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.598223    4.004546   10.767238    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791413    1.838380   10.902843    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244372    3.641224   11.647275    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481270    1.474864   11.637479    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.953907    3.306502   12.559553    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139040    1.105388   12.598613    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709051    2.948758   13.346846    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888689    0.725082   13.377787    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399379    2.591422   14.160706    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.602101    0.373359   14.137577    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071878    2.183759   15.027046    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297694   -0.007190   15.010322    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776412    1.838968   15.809875    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600775    4.020043   15.768619    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503433    1.464985   16.594546    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297126    3.652377   16.581344    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.222667    1.119886   17.628977    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.010049    3.313991   17.645818    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.939641    0.694422   18.264936    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707709    2.899803   18.231634    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557531    0.387044   19.029445    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.291070    2.595549   19.003619    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.837827    4.390000    9.983165    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659207    6.614965   10.109113    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.397961    6.217909   10.725127    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033218    5.843768   11.658186    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757777    5.514703   12.539685    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489914    5.118833   13.327462    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183597    4.767714   14.167095    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661210    6.584801   14.991742    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880912    4.389421   15.008609    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387213    6.219017   15.781279    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.133706    5.893431   16.713773    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.844651    5.462518   17.453654    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.450356    5.127033   18.204636    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002907    4.760432   18.997035    ( 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 03:35:31  -109.521373  -2.58
iter:   2 03:36:15  -111.267899  -2.79  -2.64
iter:   3 03:36:52  -109.402244  -3.18  -2.07
iter:   4 03:37:32  -109.406399  -4.02  -3.15
iter:   5 03:38:19  -109.398791c -4.66  -3.08
iter:   6 03:39:03  -109.396729c -4.81  -3.26
iter:   7 03:39:47  -109.396708c -4.91  -3.44
iter:   8 03:40:34  -109.396212c -5.24  -3.55
iter:   9 03:41:26  -109.395812c -5.59  -3.70
iter:  10 03:42:07  -109.395524c -5.41  -3.83
iter:  11 03:42:49  -109.395478c -6.06  -4.05c
iter:  12 03:43:46  -109.395362c -6.24  -4.15c
iter:  13 03:44:23  -109.395362c -6.43  -4.28c
iter:  14 03:45:06  -109.395425c -6.54  -4.31c
iter:  15 03:45:49  -109.395321c -6.97  -4.20c
iter:  16 03:46:34  -109.395342c -7.24  -4.58c
iter:  17 03:47:22  -109.395364c -7.36  -4.70c
iter:  18 03:48:06  -109.395378c -7.56c -4.82c

Converged after 18 iterations.

Dipole moment: (0.912437, -1.917044, 0.278841) |e|*Ang

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

Kinetic:       -192.027607
Potential:      +30.425370
External:        +0.000000
XC:             +55.897394
Entropy (-ST):   -2.068585
Local:           -2.656242
--------------------------
Free energy:   -110.429670
Extrapolated:  -109.395378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52664    1.46012
  0   283     -0.49917    1.34529
  0   284     -0.47395    1.22984
  0   285     -0.44635    1.09573

  1   282     -0.49805    1.34035
  1   283     -0.45130    1.12017
  1   284     -0.44338    1.08098
  1   285     -0.41812    0.95488


Fermi level: -0.42715

No gap

Forces in eV/Ang:
  0 Pd   -0.00881    0.00833   -0.00220
  1 Pd   -0.01432    0.00984    0.00759
  2 Au    0.01364   -0.00962   -0.00991
  3 Pd    0.00308   -0.00559   -0.00537
  4 Pd    0.01632    0.00114   -0.01126
  5 Pd    0.02245    0.00681   -0.01608
  6 Au   -0.01467   -0.01673    0.02249
  7 Pd    0.00093   -0.01515   -0.01040
  8 Pd    0.00017    0.00118    0.00673
  9 Pd   -0.01395    0.00376    0.02454
 10 Pd    0.02686    0.01490    0.01320
 11 Au    0.01592    0.01742    0.01050
 12 Pd   -0.00602   -0.01620    0.02093
 13 Pd    0.00862   -0.00323    0.00711
 14 Pd    0.02350   -0.01303   -0.01705
 15 Pd    0.00780    0.00438   -0.03632
 16 Pd    0.00119    0.01449   -0.00924
 17 Pd   -0.02352    0.01348    0.01759
 18 Au   -0.01835   -0.02075   -0.00816
 19 Au   -0.01159   -0.01513    0.00537
 20 Pd    0.00055   -0.00331   -0.02357
 21 Pd    0.00709   -0.00056   -0.03153
 22 Pd   -0.01185   -0.00361   -0.01997
 23 Pd   -0.00801    0.00835    0.00434
 24 Au   -0.00955    0.00646    0.03140
 25 Pd   -0.00820    0.00726    0.00297
 26 Au    0.01751   -0.00336   -0.01134
 27 Pd    0.01651    0.01461    0.01212
 28 Pd   -0.00855    0.01338    0.03865
 29 Pd    0.00211    0.00581   -0.00731
 30 Pd   -0.02143   -0.00537    0.01545
 31 Pd    0.01949   -0.01207   -0.00242
 32 Pd    0.00955   -0.01137    0.01597
 33 Pd    0.00170    0.00250   -0.03757
 34 Au   -0.03329   -0.00459   -0.01243
 35 Pd   -0.01083    0.01101   -0.00887
 36 Pd    0.01441   -0.01700   -0.03557
 37 Pd   -0.00674    0.01150    0.05183

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349481    0.058636   10.212039    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090101    2.167929   10.167333    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.598191    4.004033   10.762464    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791067    1.838517   10.903144    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245657    3.640943   11.645061    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483698    1.476042   11.635454    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951265    3.303867   12.566353    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140721    1.104111   12.603790    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708264    2.951279   13.344963    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887068    0.726316   13.381026    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402178    2.593913   14.159314    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.603738    0.376019   14.133047    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073678    2.181795   15.036887    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299262   -0.008470   15.015432    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781554    1.836166   15.807921    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604770    4.019863   15.760037    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505960    1.464379   16.590092    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296103    3.653222   16.582725    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.221217    1.119170   17.633434    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.005763    3.314608   17.652170    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.939537    0.695151   18.261777    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706061    2.898538   18.224308    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557990    0.385251   19.024802    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.287721    2.595743   19.003434    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.835564    4.390982    9.989084    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657818    6.616164   10.112934    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.400837    6.216999   10.720494    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.036560    5.845080   11.660610    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754296    5.514180   12.544770    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490273    5.121542   13.318565    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181732    4.768158   14.168059    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664015    6.581160   14.991805    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882393    4.385680   15.014289    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390390    6.218628   15.772110    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.131474    5.892415   16.714874    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.840465    5.464034   17.452399    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.448914    5.124326   18.194168    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998100    4.763650   19.006071    ( 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 03:49:25  -109.445697  -3.10
iter:   2 03:50:01  -109.453812  -3.47  -2.84
iter:   3 03:50:47  -109.422875c -4.11  -2.88
iter:   4 03:51:34  -109.400485c -4.69  -3.00
iter:   5 03:52:16  -109.400155c -5.21  -3.49
iter:   6 03:53:24  -109.399952c -5.37  -3.59
iter:   7 03:54:11  -109.399927c -5.51  -3.74
iter:   8 03:54:53  -109.399797c -5.77  -3.90
iter:   9 03:55:33  -109.399681c -6.10  -3.99
iter:  10 03:56:26  -109.399540c -6.28  -4.16c
iter:  11 03:57:01  -109.399671c -6.48  -4.17c
iter:  12 03:58:29  -109.399501c -6.52  -3.99
iter:  13 03:59:28  -109.399512c -7.00  -4.39c
iter:  14 04:00:16  -109.399525c -7.03  -4.53c
iter:  15 04:00:59  -109.399540c -7.27  -4.69c
iter:  16 04:01:42  -109.399543c -7.68c -4.81c

Converged after 16 iterations.

Dipole moment: (0.933214, -1.958932, 0.285372) |e|*Ang

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

Kinetic:       -191.760848
Potential:      +30.210820
External:        +0.000000
XC:             +55.846449
Entropy (-ST):   -2.066499
Local:           -2.662714
--------------------------
Free energy:   -110.432793
Extrapolated:  -109.399543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52627    1.46168
  0   283     -0.49849    1.34570
  0   284     -0.47377    1.23262
  0   285     -0.44539    1.09477

  1   282     -0.49687    1.33854
  1   283     -0.44941    1.11464
  1   284     -0.44160    1.07596
  1   285     -0.41721    0.95420


Fermi level: -0.42638

No gap

Forces in eV/Ang:
  0 Pd   -0.00315    0.00321   -0.00391
  1 Pd   -0.01378    0.00014   -0.00018
  2 Au    0.01373   -0.00355   -0.00158
  3 Pd    0.00548   -0.00485    0.00444
  4 Pd    0.01162    0.00886   -0.00810
  5 Pd    0.01148    0.01015   -0.01234
  6 Au   -0.00641   -0.00193    0.01492
  7 Pd   -0.01236   -0.00681   -0.01645
  8 Pd    0.01069   -0.00815   -0.00243
  9 Pd    0.00043   -0.00681    0.00947
 10 Pd    0.02626    0.00344    0.00720
 11 Au    0.02419    0.01147    0.00482
 12 Pd   -0.01471   -0.01024   -0.00046
 13 Pd    0.00255   -0.00357   -0.00396
 14 Pd   -0.00164    0.00340   -0.00992
 15 Pd   -0.01008    0.00798   -0.00858
 16 Pd   -0.00097    0.02339    0.00824
 17 Pd   -0.01068    0.00977    0.02993
 18 Au   -0.02016   -0.01883   -0.01165
 19 Au   -0.00275   -0.01461   -0.00098
 20 Pd    0.00678   -0.01693   -0.02698
 21 Pd    0.01320    0.00624   -0.02597
 22 Pd   -0.02657    0.00660   -0.01973
 23 Pd   -0.00680    0.00948   -0.00156
 24 Au   -0.00272    0.00537    0.02396
 25 Pd    0.00168    0.00005    0.00448
 26 Au    0.01053    0.00395   -0.00637
 27 Pd   -0.00325    0.00654    0.01392
 28 Pd    0.00913    0.00472    0.02342
 29 Pd    0.00675   -0.00494    0.00157
 30 Pd   -0.00182   -0.00864    0.00716
 31 Pd    0.00866    0.00103    0.00555
 32 Pd   -0.00707   -0.00531    0.00531
 33 Pd   -0.01356    0.01070   -0.00442
 34 Au   -0.03324   -0.01645   -0.00426
 35 Pd    0.01466   -0.00830   -0.00734
 36 Pd    0.01558   -0.00345   -0.02265
 37 Pd   -0.00575    0.00394    0.01643

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.199    24.198   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    100.959   100.959   1.4% ||
Hamiltonian:                                17.091     0.112   0.0% |
 Atomic:                                     3.461     2.498   0.0% |
  XC Correction:                             0.963     0.963   0.0% |
 Calculate atomic Hamiltonians:              7.308     7.308   0.1% |
 Communicate:                                0.033     0.033   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 6.117     6.117   0.1% |
LCAO initialization:                        53.448     0.362   0.0% |
 LCAO eigensolver:                           4.061     0.002   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.111     0.111   0.0% |
  Orbital Layouts:                           0.238     0.238   0.0% |
  Potential matrix:                          3.637     3.637   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              48.005    48.005   0.7% |
 Set positions (LCAO WFS):                   1.021     0.203   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.543     0.543   0.0% |
  ST tci:                                    0.211     0.211   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.601     0.601   0.0% |
Redistribute:                                0.248     0.248   0.0% |
SCF-cycle:                                6990.109   344.600   4.8% |-|
 Davidson:                                5703.052  1043.380  14.4% |-----|
  Apply H:                                 627.538   614.864   8.5% |--|
   HMM T:                                   12.674    12.674   0.2% |
  Subspace diag:                          1045.226     0.043   0.0% |
   calc_h_matrix:                          796.179   161.999   2.2% ||
    Apply H:                               634.180   621.212   8.6% |--|
     HMM T:                                 12.968    12.968   0.2% |
   diagonalize:                             25.693    25.693   0.4% |
   rotate_psi:                             223.311   223.311   3.1% ||
  calc. matrices:                         2201.248   948.747  13.1% |----|
   Apply H:                               1252.502  1227.519  17.0% |------|
    HMM T:                                  24.983    24.983   0.3% |
  diagonalize:                             389.215   389.215   5.4% |-|
  rotate_psi:                              396.445   396.445   5.5% |-|
 Density:                                  578.585     0.008   0.0% |
  Atomic density matrices:                   2.985     2.985   0.0% |
  Mix:                                     205.956   205.956   2.8% ||
  Multipole moments:                         0.122     0.122   0.0% |
  Pseudo density:                          369.515   369.507   5.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              346.222     2.421   0.0% |
  Atomic:                                   62.745    40.581   0.6% |
   XC Correction:                           22.164    22.164   0.3% |
  Calculate atomic Hamiltonians:           152.089   152.089   2.1% ||
  Communicate:                               2.587     2.587   0.0% |
  Poisson:                                   1.347     1.347   0.0% |
  XC 3D grid:                              125.033   125.033   1.7% ||
 Orthonormalize:                            17.650     0.003   0.0% |
  calc_s_matrix:                             3.094     3.094   0.0% |
  inverse-cholesky:                          0.396     0.396   0.0% |
  projections:                               9.901     9.901   0.1% |
  rotate_psi_s:                              4.255     4.255   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      43.360    43.360   0.6% |
-------------------------------------------------------------------
Total:                                              7230.017 100.0%

Memory usage: 897.36 MiB
Date: Sat Mar 25 04:01:56 2023
