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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 06:50:34 2023
Arch:   x86_64
Pid:    78263
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: -8007837.612181

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: 174.24 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Au                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Au                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    PPd                
        Au             Pd             Pd       
                PAu    Pd       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 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 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 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 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 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 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:52:20  -146.451344
iter:   2 06:52:54  -142.578936  -1.28  -1.20
iter:   3 06:53:33  -145.012268  -1.57  -1.23
iter:   4 06:54:07  -133.610322  -1.48  -1.23
iter:   5 06:54:59  -127.209490  -0.71  -1.30
iter:   6 06:55:41  -121.449097  -1.21  -1.55
iter:   7 06:56:26  -115.700281  -1.90  -1.78
iter:   8 06:57:06  -114.120405  -2.27  -1.83
iter:   9 06:58:04  -114.125354  -2.00  -1.90
iter:  10 06:58:45  -113.496954  -2.41  -2.00
iter:  11 06:59:38  -112.982682  -3.08  -2.07
iter:  12 07:00:30  -112.869206  -3.32  -2.14
iter:  13 07:02:06  -112.796628c -3.13  -2.19
iter:  14 07:03:09  -112.729187c -3.06  -2.26
iter:  15 07:04:03  -112.634352c -3.06  -2.40
iter:  16 07:04:52  -112.589935c -3.67  -2.67
iter:  17 07:05:37  -112.575045c -3.99  -2.76
iter:  18 07:06:24  -112.565398c -4.32  -2.92
iter:  19 07:07:16  -112.565937c -4.45  -3.06
iter:  20 07:08:11  -112.563722c -4.49  -3.02
iter:  21 07:09:03  -112.558884c -4.81  -3.09
iter:  22 07:09:53  -112.558970c -5.06  -3.23
iter:  23 07:10:46  -112.555516c -5.36  -3.37
iter:  24 07:11:38  -112.556801c -5.91  -3.60
iter:  25 07:12:23  -112.555906c -5.76  -3.65
iter:  26 07:13:15  -112.556332c -6.17  -3.80
iter:  27 07:14:00  -112.556448c -6.37  -3.83
iter:  28 07:14:52  -112.556411c -6.36  -3.87
iter:  29 07:15:47  -112.556712c -6.63  -3.95
iter:  30 07:16:35  -112.555987c -6.59  -3.96
iter:  31 07:17:30  -112.556256c -7.11  -4.01c
iter:  32 07:18:25  -112.556067c -6.98  -4.17c
iter:  33 07:19:38  -112.556199c -7.46c -4.22c

Converged after 33 iterations.

Dipole moment: (0.021932, -0.162261, 0.000351) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -184.135647
Potential:      +14.758558
External:        +0.000000
XC:             +60.996291
Entropy (-ST):   -2.285214
Local:           -3.032794
--------------------------
Free energy:   -113.698806
Extrapolated:  -112.556199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42402    1.48343
  0   293     -0.39034    1.34438
  0   294     -0.37158    1.25918
  0   295     -0.35147    1.16319

  1   292     -0.38956    1.34092
  1   293     -0.37431    1.27187
  1   294     -0.34126    1.11314
  1   295     -0.32579    1.03629


Fermi level: -0.31853

No gap

Forces in eV/Ang:
  0 Pd    0.31892    0.10641    0.48114
  1 Pd    0.05132   -0.11609    0.41226
  2 Pd    0.03768    0.06254    0.05219
  3 Pd   -0.08960    0.13533   -0.10392
  4 Pd    0.06563   -0.02333   -0.44960
  5 Au    0.04570    0.02687   -0.80649
  6 Pd   -0.08598    0.03402   -0.03245
  7 Pd    0.00558   -0.05631   -0.18503
  8 Pd   -0.12639    0.25542    0.13340
  9 Au   -0.20883    0.13548    0.18118
 10 Au   -0.03550   -0.06874    0.27354
 11 Pd    0.01472   -0.00764    0.40983
 12 Pd    0.09788   -0.13248    0.18683
 13 Pd    0.16822   -0.04041    0.09185
 14 Pd   -0.00023    0.08981    0.13945
 15 Pd   -0.18461    0.11333    0.10398
 16 Pd   -0.05106   -0.01749    0.13644
 17 Pd   -0.00111   -0.11493    0.19515
 18 Pd    0.13407    0.03799    0.23364
 19 Pd    0.17172   -0.09954    0.16257
 20 Pd    0.03927   -0.06124   -0.11134
 21 Pd    0.03417   -0.05400   -0.13765
 22 Pd   -0.02873    0.16365   -0.18039
 23 Pd   -0.03890   -0.10717   -0.26290
 24 Au   -0.08521   -0.07487   -0.23854
 25 Pd   -0.12732    0.05931   -0.05519
 26 Au    0.06345   -0.35323   -0.57758
 27 Pd   -0.00460   -0.11120   -0.20750
 28 Pd   -0.06785   -0.04415    0.23393
 29 Pd   -0.18151   -0.05687    0.16011
 30 Au    0.19231    0.21377    0.03906
 31 Pd   -0.06154   -0.06215    0.14815
 32 Pd    0.15324   -0.00965   -0.02298
 33 Pd   -0.11162    0.11157    0.08536
 34 Pd    0.21918    0.14021    0.06043
 35 Pd    0.05070    0.00865    0.16295
 36 Pd   -0.16891   -0.04987   -0.16444
 37 Au   -0.02381    0.02501    0.00021
 38 Pd   -0.18326   -0.06337   -0.57831

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311541    0.010641   10.117128    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079614    2.186603   10.110240    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591168    4.036309   10.893458    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783608    1.845376   10.877848    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286212    3.661354   11.662504    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.489386    1.468162   11.626815    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963299    3.300720   12.523444    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177624    1.093475   12.508187    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677345    2.956492   13.359255    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.874268    0.746285   13.364033    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378682    2.557707   14.192494    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588872    0.365605   14.206123    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084270    2.184964   15.003048    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296471   -0.004041   14.993551    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792544    1.840824   15.817536    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568939    4.041389   15.813988    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.479711    1.463726   16.636460    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279538    3.652193   16.642331    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190472    1.102905   17.465405    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989070    3.287364   17.458298    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899078    0.726614   18.250132    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693401    2.925550   18.247501    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584527    0.382734   19.062453    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378342    2.553863   19.054202    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860793    4.388937   10.045160    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651415    6.600567   10.063495    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388578    6.192944   10.830481    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074021    5.850779   11.686715    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759945    5.491115   12.550083    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.466665    5.123475   13.361926    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.196296    4.784170   14.169046    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657992    6.588421   14.999180    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884638    4.395459   14.982067    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371071    6.239424   15.812126    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096400    5.875920   16.628859    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771800    5.496395   17.458336    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467925    5.124174   18.244823    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.174684    4.765293   19.080512    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.953572    6.954668   19.022660    ( 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 07:21:12  -125.011594  -1.46
iter:   2 07:22:01  -186.700380  -0.89  -1.69
iter:   3 07:22:55  -120.028714  -1.57  -1.29
iter:   4 07:23:50  -113.654209  -2.01  -1.89
iter:   5 07:24:47  -113.009920  -2.70  -2.27
iter:   6 07:25:41  -112.858946  -3.00  -2.47
iter:   7 07:26:36  -112.834638c -3.72  -2.66
iter:   8 07:27:26  -112.875219c -3.62  -2.74
iter:   9 07:28:21  -112.818853c -3.95  -2.66
iter:  10 07:29:17  -112.809184c -4.33  -2.84
iter:  11 07:30:09  -112.795101c -4.65  -2.96
iter:  12 07:31:05  -112.793281c -4.94  -3.13
iter:  13 07:32:01  -112.791655c -4.85  -3.22
iter:  14 07:32:48  -112.794893c -5.08  -3.27
iter:  15 07:33:44  -112.792512c -5.08  -3.34
iter:  16 07:34:30  -112.793459c -5.30  -3.23
iter:  17 07:35:25  -112.790691c -5.53  -3.46
iter:  18 07:36:23  -112.790530c -5.64  -3.47
iter:  19 07:37:06  -112.790507c -5.79  -3.60
iter:  20 07:37:59  -112.791255c -5.78  -3.71
iter:  21 07:38:50  -112.790426c -6.27  -3.87
iter:  22 07:39:40  -112.791965c -5.94  -3.87
iter:  23 07:40:30  -112.790737c -6.59  -3.89
iter:  24 07:41:27  -112.790841c -7.00  -4.23c
iter:  25 07:42:15  -112.790935c -7.18  -4.32c
iter:  26 07:42:59  -112.791026c -7.25  -4.34c
iter:  27 07:43:49  -112.790763c -7.41c -4.31c

Converged after 27 iterations.

Dipole moment: (0.475971, -0.426829, 0.044937) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.869582
Potential:      +21.802359
External:        +0.000000
XC:             +61.442153
Entropy (-ST):   -2.284141
Local:           -3.023622
--------------------------
Free energy:   -113.932834
Extrapolated:  -112.790763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42947    1.46041
  0   293     -0.39990    1.33639
  0   294     -0.37719    1.23213
  0   295     -0.36288    1.16345

  1   292     -0.39821    1.32885
  1   293     -0.38796    1.28242
  1   294     -0.34948    1.09762
  1   295     -0.33997    1.05031


Fermi level: -0.32990

No gap

Forces in eV/Ang:
  0 Pd    0.21376    0.01575    0.14566
  1 Pd    0.05837   -0.03676    0.15017
  2 Pd   -0.06479    0.06708    0.03253
  3 Pd    0.00467    0.00573    0.03607
  4 Pd   -0.02823   -0.02712   -0.11747
  5 Au   -0.13757    0.02923   -0.25216
  6 Pd   -0.06020    0.06170    0.04292
  7 Pd   -0.11804    0.03465    0.15855
  8 Pd    0.04120   -0.07446   -0.00781
  9 Au    0.12566   -0.05256   -0.04061
 10 Au    0.02886   -0.00738   -0.10312
 11 Pd   -0.05189    0.04391   -0.11485
 12 Pd   -0.03418    0.04012    0.12187
 13 Pd    0.09731    0.04662    0.03061
 14 Pd   -0.00992    0.03585    0.04124
 15 Pd   -0.02816    0.03125    0.06726
 16 Pd    0.02468   -0.01595    0.03153
 17 Pd    0.07662    0.02462    0.01214
 18 Pd    0.15720    0.07160    0.10470
 19 Pd    0.07568    0.01346    0.13415
 20 Pd    0.01282   -0.03206    0.00560
 21 Pd   -0.00361   -0.00585   -0.00716
 22 Pd   -0.08791    0.03823   -0.06310
 23 Pd   -0.03289   -0.01216   -0.09569
 24 Au   -0.00103   -0.05118   -0.12855
 25 Pd    0.05869   -0.04884    0.05262
 26 Au   -0.00566    0.00837   -0.20965
 27 Pd   -0.09326    0.00487   -0.06712
 28 Pd   -0.07331    0.00486   -0.00618
 29 Pd    0.06700    0.02165   -0.00084
 30 Au   -0.01997   -0.05613    0.03605
 31 Pd   -0.02712   -0.00530    0.12549
 32 Pd   -0.02131   -0.03420    0.09018
 33 Pd   -0.00408   -0.04354    0.05101
 34 Pd    0.07956   -0.04452   -0.05716
 35 Pd    0.02129   -0.02057    0.14215
 36 Pd   -0.05781   -0.01175   -0.05552
 37 Au   -0.07432    0.01270   -0.02561
 38 Pd   -0.11313   -0.02682   -0.27967

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.345901    0.014992   10.146331    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088211    2.179350   10.138507    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583701    4.046268   10.898768    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782240    1.849079   10.880185    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284039    3.657371   11.637603    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472779    1.472493   11.576842    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953706    3.309364   12.528226    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162636    1.096675   12.524421    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679846    2.952565   13.361182    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.885771    0.742530   13.362811    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.381598    2.555254   14.185296    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582553    0.371059   14.200414    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082042    2.187193   15.022748    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.312619    0.001040   14.999484    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791269    1.847384   15.825875    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561284    4.047876   15.824880    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481749    1.461300   16.643489    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289321    3.652823   16.648167    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213536    1.112903   17.483933    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002526    3.286902   17.479037    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901582    0.721166   18.248406    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693689    2.923616   18.243564    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572643    0.391218   19.050418    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373279    2.549955   19.036184    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.858791    4.380743   10.023471    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656134    6.595616   10.069020    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.389246    6.186265   10.790972    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.061982    5.848963   11.673571    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749072    5.490769   12.554424    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471259    5.124998   13.365331    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.197960    4.781676   14.174517    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653170    6.586379   15.018495    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885272    4.390869   14.993107    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368100    6.236299   15.820529    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111393    5.873297   16.622867    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775638    5.493951   17.480107    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456819    5.121575   18.234107    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.164649    4.767467   19.077239    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.935070    6.949844   18.974172    ( 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 07:45:00  -117.642069  -1.91
iter:   2 07:45:44  -153.505853  -1.27  -1.88
iter:   3 07:46:34  -116.598890  -1.88  -1.44
iter:   4 07:47:23  -113.121358  -2.34  -2.03
iter:   5 07:48:06  -112.925592  -3.14  -2.57
iter:   6 07:48:56  -112.890985c -3.62  -2.78
iter:   7 07:49:47  -112.879078c -4.17  -2.91
iter:   8 07:50:30  -112.893855c -4.22  -3.05
iter:   9 07:51:20  -112.869403c -4.46  -2.94
iter:  10 07:52:05  -112.867925c -4.95  -3.33
iter:  11 07:52:55  -112.867948c -5.23  -3.43
iter:  12 07:53:43  -112.867233c -5.38  -3.52
iter:  13 07:54:29  -112.867435c -5.13  -3.43
iter:  14 07:55:20  -112.867175c -5.80  -3.75
iter:  15 07:56:08  -112.867042c -6.11  -3.84
iter:  16 07:56:53  -112.867695c -5.78  -3.91
iter:  17 07:57:43  -112.866930c -6.38  -3.91
iter:  18 07:58:28  -112.867062c -6.69  -4.13c
iter:  19 07:59:16  -112.867325c -6.79  -4.15c
iter:  20 08:00:05  -112.866887c -6.79  -4.10c
iter:  21 08:00:50  -112.866884c -7.04  -4.42c
iter:  22 08:01:39  -112.866919c -7.43c -4.55c

Converged after 22 iterations.

Dipole moment: (0.515976, -0.821095, 0.099096) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.721116
Potential:      +21.565002
External:        +0.000000
XC:             +61.424199
Entropy (-ST):   -2.276166
Local:           -2.996922
--------------------------
Free energy:   -114.005003
Extrapolated:  -112.866919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43485    1.44352
  0   293     -0.40946    1.33604
  0   294     -0.38507    1.22383
  0   295     -0.37310    1.16628

  1   292     -0.40645    1.32264
  1   293     -0.39806    1.28457
  1   294     -0.35753    1.08973
  1   295     -0.34938    1.04920


Fermi level: -0.33953

No gap

Forces in eV/Ang:
  0 Pd    0.10896   -0.01293    0.01528
  1 Pd    0.06464   -0.01701    0.05097
  2 Pd   -0.06800    0.05457    0.02647
  3 Pd   -0.01907    0.00981    0.02755
  4 Pd   -0.07272    0.00663   -0.01657
  5 Au   -0.04859    0.00486   -0.07983
  6 Pd    0.00488    0.01476    0.06768
  7 Pd   -0.03067    0.03577    0.18633
  8 Pd    0.04017   -0.02914   -0.00533
  9 Au   -0.00594   -0.03392    0.00859
 10 Au   -0.04614    0.01853   -0.07620
 11 Pd    0.03962   -0.01143   -0.11086
 12 Pd    0.03476    0.01626    0.03160
 13 Pd   -0.04287    0.00959    0.02334
 14 Pd   -0.00121   -0.04122   -0.02859
 15 Pd    0.05804   -0.04974   -0.04632
 16 Pd    0.06213   -0.02320   -0.11096
 17 Pd    0.03442    0.01974   -0.06100
 18 Pd    0.08840    0.07142    0.01828
 19 Pd    0.01582    0.05539    0.12030
 20 Pd    0.01195   -0.00008    0.07154
 21 Pd   -0.00811    0.00584    0.06547
 22 Pd   -0.07222   -0.03302    0.00499
 23 Pd   -0.02718    0.03587    0.00071
 24 Au    0.00763   -0.03913   -0.02831
 25 Pd    0.07353   -0.04255    0.08554
 26 Au    0.00895    0.02457   -0.08832
 27 Pd   -0.09098    0.02553    0.00804
 28 Pd   -0.02735    0.00330   -0.01818
 29 Pd    0.05039    0.02286   -0.03416
 30 Au   -0.04333    0.02285   -0.03134
 31 Pd    0.02470    0.00057   -0.00927
 32 Pd   -0.01968   -0.02384    0.04290
 33 Pd    0.05704   -0.03513   -0.05426
 34 Pd   -0.00609   -0.06040   -0.11447
 35 Pd   -0.00284   -0.02276    0.09906
 36 Pd    0.01537   -0.00464    0.04127
 37 Au   -0.08611    0.02124   -0.01974
 38 Pd   -0.08375    0.00519   -0.03785

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.377840    0.016017   10.164985    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101246    2.172847   10.161113    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571722    4.058467   10.905135    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777846    1.853540   10.883655    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273594    3.656632   11.620677    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.460504    1.475063   11.537365    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949939    3.314973   12.539283    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153008    1.102250   12.554710    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684911    2.950258   13.362805    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.886259    0.738047   13.365958    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375484    2.556191   14.175261    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586261    0.371219   14.187637    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087552    2.188623   15.036641    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.314245    0.003692   15.006127    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790643    1.844876   15.826458    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564624    4.044412   15.823335    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490802    1.456865   16.631649    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297723    3.654422   16.643896    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236153    1.127241   17.496090    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011748    3.293478   17.505823    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904696    0.718454   18.256724    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693055    2.923087   18.249888    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557647    0.391522   19.044595    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367066    2.552396   19.026579    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.858097    4.371239   10.008690    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666796    6.588483   10.082631    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.391593    6.182931   10.756886    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.044527    5.850590   11.667451    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740424    5.490557   12.556328    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477828    5.128109   13.363642    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.194746    4.786861   14.172403    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654262    6.584946   15.025838    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884618    4.385683   15.002896    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373877    6.231553   15.816721    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118594    5.865438   16.604972    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777225    5.489910   17.504186    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.452972    5.119350   18.234205    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.148355    4.771628   19.073235    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.914093    6.948087   18.944231    ( 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 08:02:50  -113.134506  -2.18
iter:   2 08:03:41  -115.993130  -2.57  -2.53
iter:   3 08:04:24  -112.994044  -2.92  -1.98
iter:   4 08:05:14  -112.927824  -3.62  -2.75
iter:   5 08:05:58  -112.916010c -4.25  -2.97
iter:   6 08:06:49  -112.913889c -4.52  -3.12
iter:   7 08:07:37  -112.909973c -4.50  -3.20
iter:   8 08:08:21  -112.909066c -4.78  -3.44
iter:   9 08:09:12  -112.910009c -5.23  -3.54
iter:  10 08:10:03  -112.908433c -5.40  -3.63
iter:  11 08:10:45  -112.908468c -5.38  -3.52
iter:  12 08:11:34  -112.908421c -5.76  -3.86
iter:  13 08:12:19  -112.908308c -6.13  -3.94
iter:  14 08:13:08  -112.908423c -6.28  -4.00c
iter:  15 08:13:56  -112.908492c -6.27  -4.17c
iter:  16 08:14:41  -112.908053c -6.74  -4.24c
iter:  17 08:15:32  -112.908493c -6.74  -4.11c
iter:  18 08:16:21  -112.908435c -7.08  -4.28c
iter:  19 08:17:04  -112.908406c -7.21  -4.37c
iter:  20 08:17:54  -112.908448c -7.24  -4.46c
iter:  21 08:18:39  -112.908393c -7.53c -4.64c

Converged after 21 iterations.

Dipole moment: (0.029307, -1.024107, 0.127835) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -192.491611
Potential:      +22.164142
External:        +0.000000
XC:             +61.529265
Entropy (-ST):   -2.263690
Local:           -2.978345
--------------------------
Free energy:   -114.040238
Extrapolated:  -112.908393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.44336    1.43568
  0   293     -0.41878    1.33105
  0   294     -0.39365    1.21492
  0   295     -0.38411    1.16899

  1   292     -0.41742    1.32496
  1   293     -0.40822    1.28325
  1   294     -0.36795    1.08959
  1   295     -0.35860    1.04306


Fermi level: -0.34998

No gap

Forces in eV/Ang:
  0 Pd    0.02507   -0.01131   -0.00598
  1 Pd    0.01436   -0.01229    0.02204
  2 Pd   -0.02944   -0.00103    0.00292
  3 Pd   -0.00457   -0.00529    0.02709
  4 Pd   -0.04463   -0.01253    0.02410
  5 Au    0.04370   -0.00830   -0.00463
  6 Pd    0.01433    0.00802    0.04014
  7 Pd   -0.00316    0.01810    0.05446
  8 Pd   -0.01067   -0.00961   -0.01477
  9 Au   -0.00159   -0.01073    0.00414
 10 Au   -0.00299    0.04043   -0.05686
 11 Pd    0.01467   -0.00155   -0.11345
 12 Pd    0.00469    0.03352    0.00744
 13 Pd   -0.02297   -0.00120    0.00939
 14 Pd    0.02750   -0.04636    0.00824
 15 Pd    0.03532   -0.03366   -0.01424
 16 Pd    0.02985   -0.00762   -0.03479
 17 Pd    0.00308   -0.00610   -0.06319
 18 Pd    0.00667    0.01186   -0.01236
 19 Pd   -0.00240    0.04808    0.07044
 20 Pd    0.01082   -0.00113    0.04965
 21 Pd    0.01577   -0.01110    0.02706
 22 Pd   -0.01300   -0.02710   -0.01719
 23 Pd   -0.03210    0.01411    0.00679
 24 Au   -0.01527    0.00625    0.04182
 25 Pd    0.02926   -0.00448    0.06313
 26 Au    0.01104    0.03403   -0.02230
 27 Pd   -0.00249    0.01484   -0.00771
 28 Pd   -0.03450   -0.00528    0.00168
 29 Pd    0.00286    0.03167   -0.05813
 30 Au   -0.02188   -0.03923   -0.07646
 31 Pd    0.01756   -0.03634   -0.00215
 32 Pd    0.02068   -0.00367    0.02148
 33 Pd    0.01861    0.00489   -0.04222
 34 Pd   -0.01878   -0.01313   -0.02390
 35 Pd    0.00730   -0.00066    0.00365
 36 Pd    0.01229   -0.00199    0.02861
 37 Au   -0.05215    0.02384   -0.01477
 38 Pd   -0.06261    0.02523    0.05557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.392513    0.015524   10.172760    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106971    2.168667   10.173169    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564623    4.062104   10.907586    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775827    1.854636   10.887893    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265378    3.654304   11.616258    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462403    1.475001   11.520514    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949832    3.318209   12.547398    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149118    1.105977   12.569355    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684297    2.949055   13.361837    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.886468    0.735795   13.367752    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373937    2.561371   14.165774    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588476    0.371541   14.170563    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089507    2.193183   15.043196    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.313674    0.004427   15.009724    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794114    1.839037   15.829032    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568676    4.040175   15.822526    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496763    1.454595   16.625631    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300857    3.653559   16.635734    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.244571    1.132986   17.499659    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015323    3.300961   17.523647    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907210    0.716970   18.264621    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695217    2.921080   18.253989    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551461    0.389353   19.039189    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360766    2.554041   19.022732    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.855364    4.369004   10.008237    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672987    6.586115   10.094387    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.393890    6.184856   10.740658    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039322    5.852348   11.663057    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.732614    5.489595   12.558264    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479359    5.132991   13.356342    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.191992    4.783206   14.162271    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656173    6.579285   15.029526    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887924    4.383609   15.008855    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376909    6.231333   15.811332    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.119850    5.862276   16.597605    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779113    5.488763   17.512487    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.452111    5.118171   18.236444    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.136786    4.776043   19.070073    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.898694    6.950429   18.938561    ( 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 08:19:47  -113.050597  -2.67
iter:   2 08:20:37  -115.582284  -2.70  -2.61
iter:   3 08:21:28  -112.986729  -3.10  -2.04
iter:   4 08:22:11  -112.926940  -3.86  -2.87
iter:   5 08:22:59  -112.924958c -4.54  -3.29
iter:   6 08:23:49  -112.924742c -4.93  -3.29
iter:   7 08:24:37  -112.922926c -4.99  -3.46
iter:   8 08:25:24  -112.922811c -5.34  -3.61
iter:   9 08:26:08  -112.922969c -5.64  -3.78
iter:  10 08:27:01  -112.922267c -5.74  -3.89
iter:  11 08:27:51  -112.922908c -6.06  -3.95
iter:  12 08:28:34  -112.922365c -6.30  -4.01c
iter:  13 08:29:25  -112.922681c -6.67  -4.18c
iter:  14 08:30:15  -112.922389c -6.58  -4.19c
iter:  15 08:30:59  -112.922406c -6.86  -4.40c
iter:  16 08:31:48  -112.922358c -7.16  -4.46c
iter:  17 08:32:31  -112.922456c -7.21  -4.49c
iter:  18 08:33:22  -112.922326c -7.59c -4.62c

Converged after 18 iterations.

Dipole moment: (-0.268634, -1.106953, 0.138677) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -192.358958
Potential:      +22.015995
External:        +0.000000
XC:             +61.515693
Entropy (-ST):   -2.257792
Local:           -2.966160
--------------------------
Free energy:   -114.051222
Extrapolated:  -112.922326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.44690    1.43468
  0   293     -0.42158    1.32664
  0   294     -0.39629    1.20945
  0   295     -0.38794    1.16921

  1   292     -0.42193    1.32821
  1   293     -0.41168    1.28175
  1   294     -0.37111    1.08651
  1   295     -0.36182    1.04023


Fermi level: -0.35377

No gap

Forces in eV/Ang:
  0 Pd   -0.00118   -0.01083   -0.02734
  1 Pd   -0.00653   -0.00113    0.01026
  2 Pd   -0.00370   -0.01448   -0.00708
  3 Pd    0.01211   -0.00270    0.01502
  4 Pd   -0.00424    0.01153    0.00363
  5 Au    0.03351   -0.00235    0.01118
  6 Pd    0.01213   -0.01419    0.00358
  7 Pd    0.02926   -0.00221   -0.00514
  8 Pd   -0.00904    0.00499   -0.00607
  9 Au   -0.01968    0.00965    0.02341
 10 Au   -0.02285    0.01012   -0.01554
 11 Pd    0.02121    0.00178   -0.05478
 12 Pd    0.02299   -0.00036    0.01133
 13 Pd   -0.01645   -0.00244    0.00024
 14 Pd    0.00751   -0.01990    0.01647
 15 Pd    0.02324   -0.01777   -0.00500
 16 Pd    0.00867   -0.00392   -0.03010
 17 Pd   -0.00692    0.00304   -0.01965
 18 Pd   -0.01728   -0.01523   -0.00341
 19 Pd   -0.00571    0.01399    0.02284
 20 Pd   -0.00476    0.00499    0.01308
 21 Pd    0.00519   -0.00719   -0.00277
 22 Pd    0.00167   -0.01319   -0.02248
 23 Pd   -0.00813    0.00897   -0.00289
 24 Au   -0.01410    0.00743    0.05210
 25 Pd   -0.00211    0.00444    0.03249
 26 Au    0.01376    0.00394    0.00026
 27 Pd    0.01827   -0.00566   -0.01012
 28 Pd   -0.01195    0.00319    0.01084
 29 Pd   -0.02291    0.01634   -0.04229
 30 Au    0.00324    0.01343   -0.03644
 31 Pd    0.00652   -0.00805   -0.00341
 32 Pd    0.00689   -0.00766    0.02092
 33 Pd    0.01373   -0.00348   -0.03987
 34 Pd   -0.01656   -0.00831   -0.00215
 35 Pd   -0.00490    0.01725   -0.01525
 36 Pd    0.00256   -0.00180   -0.00260
 37 Au   -0.03201    0.00542   -0.01380
 38 Pd   -0.02115    0.02140    0.04771

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.396999    0.014016   10.171632    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107819    2.167342   10.178177    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562063    4.061433   10.907409    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776978    1.854592   10.891092    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262674    3.655229   11.615061    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.466556    1.474832   11.516691    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951146    3.317354   12.550057    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151554    1.106755   12.573129    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683223    2.949069   13.360775    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.884420    0.736281   13.371172    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.370519    2.563882   14.160919    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591683    0.372041   14.158600    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092989    2.194356   15.046901    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311727    0.004508   15.010782    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795844    1.835144   15.831987    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572691    4.036883   15.821905    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499526    1.453421   16.620123    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301082    3.653931   16.631212    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.245128    1.132741   17.500598    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015789    3.304699   17.531683    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907224    0.717146   18.268326    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696364    2.919640   18.254627    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549691    0.387225   19.034618    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358034    2.555630   19.020968    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.852850    4.369145   10.014429    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674527    6.585850   10.101853    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.396268    6.185852   10.735727    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039946    5.852038   11.660365    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728824    5.489838   12.560125    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477025    5.136436   13.348944    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.191647    4.784038   14.155208    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657395    6.576909   15.030507    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.889459    4.381880   15.013557    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379543    6.230528   15.804875    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118308    5.860103   16.595117    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778975    5.490686   17.513251    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451988    5.117587   18.236387    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.129302    4.777874   19.067328    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.891616    6.953711   18.942167    ( 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 08:34:30  -112.938456  -3.22
iter:   2 08:35:18  -113.043484  -3.87  -3.11
iter:   3 08:36:01  -112.935438c -4.20  -2.71
iter:   4 08:36:48  -112.928433c -4.98  -3.11
iter:   5 08:37:31  -112.927937c -5.37  -3.55
iter:   6 08:38:16  -112.927606c -5.42  -3.60
iter:   7 08:39:04  -112.927475c -5.54  -3.73
iter:   8 08:39:48  -112.927835c -5.96  -3.92
iter:   9 08:40:36  -112.927164c -6.24  -4.02c
iter:  10 08:41:18  -112.927816c -6.14  -3.82
iter:  11 08:42:07  -112.927644c -6.51  -4.13c
iter:  12 08:42:57  -112.927632c -6.75  -4.26c
iter:  13 08:43:41  -112.927578c -7.09  -4.33c
iter:  14 08:44:31  -112.927550c -7.13  -4.44c
iter:  15 08:45:22  -112.927092c -6.81  -4.58c
iter:  16 08:46:07  -112.927488c -7.31  -4.13c
iter:  17 08:46:58  -112.927451c -7.88c -4.77c

Converged after 17 iterations.

Dipole moment: (-0.382231, -1.175817, 0.145358) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -192.053190
Potential:      +21.751702
External:        +0.000000
XC:             +61.472558
Entropy (-ST):   -2.255827
Local:           -2.970608
--------------------------
Free energy:   -114.055365
Extrapolated:  -112.927451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.44762    1.43650
  0   293     -0.42158    1.32543
  0   294     -0.39616    1.20753
  0   295     -0.38836    1.16993

  1   292     -0.42252    1.32961
  1   293     -0.41244    1.28397
  1   294     -0.37026    1.08090
  1   295     -0.36195    1.03951


Fermi level: -0.35404

No gap

Forces in eV/Ang:
  0 Pd   -0.00147   -0.00577   -0.01424
  1 Pd   -0.00759    0.00110    0.00746
  2 Pd    0.00895   -0.00696   -0.00819
  3 Pd    0.01324   -0.00838    0.01385
  4 Pd    0.00704    0.01015   -0.00226
  5 Au    0.02465   -0.00350    0.00838
  6 Pd    0.00161   -0.00845    0.01545
  7 Pd    0.00177    0.00107   -0.00236
  8 Pd   -0.00970    0.00709    0.00742
  9 Au    0.00390    0.00974    0.02090
 10 Au    0.01313    0.00527   -0.00546
 11 Pd    0.00267    0.00338   -0.03068
 12 Pd   -0.00705    0.00443    0.01714
 13 Pd    0.00353    0.00779   -0.00480
 14 Pd    0.01108   -0.00741    0.01176
 15 Pd    0.00406   -0.00059   -0.00515
 16 Pd    0.00130   -0.00379   -0.01540
 17 Pd    0.00063   -0.00557   -0.01831
 18 Pd   -0.02021   -0.01176    0.00690
 19 Pd   -0.00800    0.00128    0.01638
 20 Pd   -0.00379   -0.00082    0.00040
 21 Pd    0.00128   -0.00061   -0.00878
 22 Pd    0.00178   -0.00105   -0.02686
 23 Pd   -0.00523   -0.00040   -0.01006
 24 Au   -0.00858    0.00095    0.03269
 25 Pd   -0.00001    0.00223    0.02205
 26 Au    0.00511   -0.00177    0.00353
 27 Pd    0.01380    0.00110   -0.01519
 28 Pd   -0.00498   -0.00054    0.02789
 29 Pd   -0.01230    0.00558   -0.02080
 30 Au    0.00477    0.00182   -0.00741
 31 Pd    0.00119   -0.00870    0.01067
 32 Pd    0.00333   -0.00700    0.01473
 33 Pd    0.00063   -0.00210   -0.03135
 34 Pd   -0.00458    0.00093    0.01410
 35 Pd   -0.00705    0.01242   -0.00862
 36 Pd   -0.01402    0.00380   -0.01571
 37 Au   -0.00800    0.00191   -0.00252
 38 Pd   -0.01573    0.00971    0.01514

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.401347    0.012553   10.170539    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108642    2.166058   10.183031    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.559582    4.060783   10.907238    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778093    1.854550   10.894192    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260053    3.656125   11.613901    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.470581    1.474668   11.512985    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952420    3.316526   12.552634    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153914    1.107510   12.576787    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682182    2.949082   13.359746    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882435    0.736752   13.374486    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367208    2.566316   14.156213    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594792    0.372525   14.147006    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.096364    2.195493   15.050492    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309840    0.004587   15.011806    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797520    1.831370   15.834851    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576582    4.033692   15.821304    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502204    1.452283   16.614785    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301300    3.654292   16.626829    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.245668    1.132504   17.501508    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016242    3.308321   17.539472    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907236    0.717317   18.271918    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697475    2.918245   18.255246    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547975    0.385162   19.030187    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355386    2.557170   19.019257    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.850414    4.369283   10.020431    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676019    6.585594   10.109089    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.398572    6.186816   10.730949    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040550    5.851738   11.657756    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.725150    5.490074   12.561930    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.474763    5.139775   13.341775    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.191313    4.784845   14.148362    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658580    6.574607   15.031458    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.890946    4.380205   15.018115    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382096    6.229748   15.798617    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116814    5.857996   16.592706    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778841    5.492549   17.513992    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451868    5.117021   18.236331    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.122049    4.779648   19.064668    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.884757    6.956891   18.945661    ( 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 08:48:08  -113.116124  -3.20
iter:   2 08:48:53  -117.432150  -2.48  -2.51
iter:   3 08:49:42  -113.086051  -2.95  -1.93
iter:   4 08:50:31  -112.941336  -3.75  -2.69
iter:   5 08:51:14  -112.930286c -4.43  -3.27
iter:   6 08:52:03  -112.931365c -5.38  -3.51
iter:   7 08:52:49  -112.931028c -5.52  -3.62
iter:   8 08:53:35  -112.929359c -5.65  -3.74
iter:   9 08:54:23  -112.929481c -6.07  -4.00
iter:  10 08:55:08  -112.929479c -6.28  -4.11c
iter:  11 08:55:58  -112.929560c -6.57  -4.19c
iter:  12 08:56:46  -112.929427c -6.63  -4.18c
iter:  13 08:57:31  -112.929113c -6.78  -4.37c
iter:  14 08:58:20  -112.929467c -7.29  -4.61c
iter:  15 08:59:09  -112.929215c -7.28  -4.40c
iter:  16 08:59:54  -112.929241c -7.83c -4.89c

Converged after 16 iterations.

Dipole moment: (-0.493091, -1.242205, 0.152474) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.721494
Potential:      +21.463896
External:        +0.000000
XC:             +61.424784
Entropy (-ST):   -2.254036
Local:           -2.969409
--------------------------
Free energy:   -114.056260
Extrapolated:  -112.929241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.44852    1.43828
  0   293     -0.42154    1.32318
  0   294     -0.39621    1.20559
  0   295     -0.38874    1.16953

  1   292     -0.42333    1.33119
  1   293     -0.41323    1.28548
  1   294     -0.36975    1.07610
  1   295     -0.36206    1.03777


Fermi level: -0.35450

No gap

Forces in eV/Ang:
  0 Pd   -0.00246   -0.00015   -0.01066
  1 Pd   -0.00969    0.00152   -0.00286
  2 Pd    0.01970   -0.00460   -0.01489
  3 Pd    0.01262   -0.01083    0.00338
  4 Pd    0.02368    0.00717   -0.01094
  5 Au    0.01809   -0.00111   -0.00072
  6 Pd   -0.00814   -0.00409    0.01681
  7 Pd   -0.02068    0.00196   -0.01186
  8 Pd   -0.01065    0.01216    0.01850
  9 Au    0.02219    0.01290    0.01914
 10 Au    0.04664    0.00163    0.00331
 11 Pd   -0.01468    0.00441    0.00364
 12 Pd   -0.03308    0.00529    0.01781
 13 Pd    0.02295    0.01461   -0.01250
 14 Pd    0.01217    0.00836    0.00539
 15 Pd   -0.01685    0.01908   -0.00569
 16 Pd   -0.00905   -0.00378    0.00178
 17 Pd    0.00644   -0.01376   -0.01038
 18 Pd   -0.02526   -0.01081    0.01522
 19 Pd   -0.00906   -0.01647    0.00202
 20 Pd   -0.00451   -0.00407   -0.01493
 21 Pd   -0.00461    0.00586   -0.01627
 22 Pd    0.00399    0.01356   -0.02881
 23 Pd   -0.00072   -0.01112   -0.01552
 24 Au    0.00011   -0.00675    0.01060
 25 Pd   -0.00552    0.00119   -0.00046
 26 Au   -0.00428   -0.01014    0.00219
 27 Pd    0.01647    0.00227   -0.01986
 28 Pd    0.00374   -0.00487    0.03792
 29 Pd   -0.00431   -0.00961    0.00409
 30 Au    0.00650   -0.00783    0.01760
 31 Pd   -0.00684   -0.00760    0.01927
 32 Pd   -0.00077   -0.00535    0.00467
 33 Pd   -0.01293   -0.00075   -0.02117
 34 Pd    0.00737    0.01120    0.03164
 35 Pd   -0.00796    0.00878   -0.00314
 36 Pd   -0.03063    0.00978   -0.03030
 37 Au    0.01430   -0.00128    0.00808
 38 Pd   -0.00356   -0.00139   -0.01144

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    27.884    27.883   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    105.402   105.402   1.4% ||
Hamiltonian:                                17.272     0.082   0.0% |
 Atomic:                                     4.548     3.607   0.0% |
  XC Correction:                             0.941     0.941   0.0% |
 Calculate atomic Hamiltonians:              7.307     7.307   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 5.272     5.272   0.1% |
LCAO initialization:                        53.977     0.337   0.0% |
 LCAO eigensolver:                           4.695     0.001   0.0% |
  Calculate projections:                     0.025     0.025   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.644     0.644   0.0% |
  Orbital Layouts:                           0.300     0.300   0.0% |
  Potential matrix:                          3.658     3.658   0.0% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              47.915    47.915   0.6% |
 Set positions (LCAO WFS):                   1.030     0.268   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.493     0.493   0.0% |
  ST tci:                                    0.206     0.206   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.384     0.384   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                7532.484   460.850   5.9% |-|
 Davidson:                                6105.132  1153.928  14.8% |-----|
  Apply H:                                 599.130   586.534   7.5% |--|
   HMM T:                                   12.596    12.596   0.2% |
  Subspace diag:                          1024.313     0.041   0.0% |
   calc_h_matrix:                          758.541   172.209   2.2% ||
    Apply H:                               586.332   573.677   7.4% |--|
     HMM T:                                 12.655    12.655   0.2% |
   diagonalize:                             23.759    23.759   0.3% |
   rotate_psi:                             241.972   241.972   3.1% ||
  calc. matrices:                         2298.078  1107.703  14.2% |-----|
   Apply H:                               1190.375  1165.002  15.0% |-----|
    HMM T:                                  25.373    25.373   0.3% |
  diagonalize:                             531.875   531.875   6.8% |--|
  rotate_psi:                              497.807   497.807   6.4% |--|
 Density:                                  587.962     0.008   0.0% |
  Atomic density matrices:                   2.612     2.612   0.0% |
  Mix:                                     214.118   214.118   2.8% ||
  Multipole moments:                         0.137     0.137   0.0% |
  Pseudo density:                          371.087   371.078   4.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              356.573     1.907   0.0% |
  Atomic:                                   61.008    37.606   0.5% |
   XC Correction:                           23.402    23.402   0.3% |
  Calculate atomic Hamiltonians:           164.728   164.728   2.1% ||
  Communicate:                               1.115     1.115   0.0% |
  Poisson:                                   1.206     1.206   0.0% |
  XC 3D grid:                              126.608   126.608   1.6% ||
 Orthonormalize:                            21.968     0.003   0.0% |
  calc_s_matrix:                             3.713     3.713   0.0% |
  inverse-cholesky:                          0.484     0.484   0.0% |
  projections:                              11.526    11.526   0.1% |
  rotate_psi_s:                              6.242     6.242   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      37.522    37.522   0.5% |
-------------------------------------------------------------------
Total:                                              7774.955 100.0%

Memory usage: 961.14 MiB
Date: Mon Mar 27 09:00:09 2023
