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

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 11:15:21 2023
Arch:   x86_64
Pid:    86560
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: -8661686.411014

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): 35093, 35158
  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: 40*40*140 grid
  Fine grid: 80*80*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 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.55 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Au Au    |  
 | Pd |    AuPd      Pd   |  
 |   Au     Pd Pd     Au  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:37  -150.660305
iter:   2 11:18:28  -141.341857  -1.33  -1.21
iter:   3 11:19:18  -150.794158  -1.39  -1.27
iter:   4 11:20:07  -147.826505  -1.10  -1.25
iter:   5 11:21:04  -134.379841  -0.60  -1.31
iter:   6 11:21:51  -121.494048  -1.68  -1.71
iter:   7 11:22:50  -118.784536  -1.99  -1.82
iter:   8 11:23:39  -118.456225  -2.41  -1.84
iter:   9 11:24:27  -118.942960  -2.16  -1.93
iter:  10 11:25:14  -117.184498  -2.50  -1.99
iter:  11 11:26:00  -117.004370  -2.74  -2.14
iter:  12 11:26:47  -116.962305c -3.07  -2.24
iter:  13 11:27:33  -116.811790c -3.02  -2.30
iter:  14 11:28:20  -116.786351c -3.33  -2.44
iter:  15 11:29:06  -116.775415c -3.60  -2.51
iter:  16 11:29:52  -117.120066  -3.67  -2.61
iter:  17 11:30:39  -116.741262  -3.51  -2.32
iter:  18 11:31:26  -116.738150  -3.98  -2.76
iter:  19 11:32:13  -116.733708c -4.07  -2.81
iter:  20 11:33:00  -116.733185c -4.49  -2.88
iter:  21 11:33:47  -116.731622c -4.61  -2.98
iter:  22 11:34:33  -116.763756c -4.51  -3.13
iter:  23 11:35:20  -116.727892c -4.62  -2.90
iter:  24 11:36:03  -116.727312c -5.79  -3.46
iter:  25 11:36:44  -116.727446c -5.30  -3.72
iter:  26 11:37:29  -116.727538c -6.29  -3.95
iter:  27 11:38:16  -116.727622c -6.78  -4.00c
iter:  28 11:39:04  -116.727639c -6.31  -4.06c
iter:  29 11:39:51  -116.727969c -6.86  -4.09c
iter:  30 11:40:38  -116.727646c -6.83  -4.08c
iter:  31 11:41:24  -116.727642c -6.78  -4.28c
iter:  32 11:42:11  -116.727637c -7.26  -4.46c
iter:  33 11:42:57  -116.727684c -7.57c -4.59c

Converged after 33 iterations.

Dipole moment: (-3.834296, 0.003891, 0.201466) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -177.581687
Potential:       +7.056526
External:        +0.000000
XC:             +58.029880
Entropy (-ST):   -2.240014
Local:           -3.112396
--------------------------
Free energy:   -117.847692
Extrapolated:  -116.727684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27265    1.40633
  0   307     -0.20973    1.11606
  0   308     -0.19615    1.04864
  0   309     -0.16712    0.90385

  1   306     -0.22452    1.18827
  1   307     -0.20747    1.10489
  1   308     -0.20233    1.07943
  1   309     -0.17049    0.92057


Fermi level: -0.18641

No gap

Forces in eV/Ang:
  0 Pd    0.10453   -0.09960    0.17443
  1 Pd    0.00436   -0.13169    0.08754
  2 Pd    0.13697   -0.22781   -0.22125
  3 Pd   -0.12272    0.23477   -0.20196
  4 Pd    0.00082    0.00007    0.01769
  5 Pd    0.01049   -0.37406   -0.14286
  6 Pd   -0.03361   -0.28009    0.32372
  7 Pd   -0.12822   -0.01102    0.32344
  8 Pd    0.02415    0.00917   -0.21936
  9 Pd   -0.10576   -0.09399    0.35327
 10 Pd   -0.03529    0.08913    0.02919
 11 Pd   -0.12266    0.12787   -0.04904
 12 Pd   -0.24527    0.25109   -0.32846
 13 Au   -0.00577   -0.33657   -0.54326
 14 Au   -0.34007   -0.00345   -0.00388
 15 Au    0.00390    0.51810    0.15579
 16 Pd   -0.25403    0.26748    0.33258
 17 Au    0.00522    0.00186    0.42016
 18 Pd   -0.11219   -0.00834    0.23795
 19 Pd    0.00990    0.10884    0.22716
 20 Pd   -0.00514   -0.00234   -1.12183
 21 Pd   -0.09580    0.03222    0.07093
 22 Au   -0.00132    0.01464   -0.33925
 23 Pd   -0.15448   -0.11226   -0.11604
 24 Pd    0.11774   -0.16029   -0.07736
 25 Pd    0.00474   -0.00651    0.02379
 26 Au   -0.00356   -0.17637   -0.15115
 27 Au    0.02673   -0.19291    0.27913
 28 Pd    0.11383   -0.24277    0.16214
 29 Pd   -0.01989   -0.11858   -0.11163
 30 Pd    0.12451    0.02665   -0.06612
 31 Pd    0.04058   -0.03906   -0.06032
 32 Pd    0.11931   -0.00965    0.07787
 33 Au    0.32720    0.16809   -0.30252
 34 Pd    0.00731    0.15571   -0.22759
 35 Pd    0.24216   -0.00179   -0.00646
 36 Pd   -0.00790    0.13202    0.17242
 37 Pd    0.26995    0.15279    0.23591
 38 Pd    0.01086    0.25611    0.45721
 39 Pd    0.10446    0.11644    0.34412
 40 Pd   -0.00454   -0.03399   -0.20580

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd     Pd |  
 |    |Pd        Pd       |  
 |    | Pd Pd     Pd Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      Au     Pd |  
 |    |Pd Pd     Au Au    |  
 |    | Pd Au        Pd   |  
 |    |     Pd        Au  |  
 |   Au        Pd         |  
 |    PdPd   Pd Au        |  
 |    |Pd Pd     Pd Pd    |  
 |    |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    |           Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.998662   -0.009960   10.017443    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994092    1.992278   10.008754    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001906    1.982666   11.983322    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981385    0.023477   11.985251    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988291    0.000007   14.012663    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994706    1.968041   13.996609    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984849    1.977439   16.048715    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980834   -0.001102   16.048687    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990625    0.000917   17.999853    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983080    1.996049   18.057116    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984680    4.019808   10.002919    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981390    6.029129    9.995096    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.963683    6.041451   11.972601    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993080    3.977238   11.951121    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.954202    4.010550   14.010507    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994046    6.068152   14.026474    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.962806    6.043091   16.049600    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994179    4.011081   16.058358    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976990    4.010060   18.045585    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994647    6.027226   18.044505    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993143    4.010661   19.915054    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989524    0.003222   10.007093    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982629    2.006911    9.966075    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.983656    1.994222   11.993844    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994536   -0.016029   11.997712    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999577   -0.000651   14.013274    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982405    1.987811   13.995780    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.001776    1.986156   16.044255    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994145   -0.024277   16.032556    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997115   -0.011858   18.010626    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.995213    2.008113   18.015178    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.003162    4.006988    9.993968    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.994693    6.015377   10.007787    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.031824    6.033151   11.975196    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983493    4.026466   11.982688    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.023320    4.010716   14.010249    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981971    6.029544   14.028137    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.026099    6.031622   16.039933    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983848    4.036505   16.062063    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.009550    4.022539   18.056202    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982308    6.012944   18.001210    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:44:06  -129.679394  -1.23
iter:   2 11:44:47  -187.645331  -0.92  -1.68
iter:   3 11:45:27  -123.355870  -1.46  -1.29
iter:   4 11:46:14  -118.366584  -1.98  -1.89
iter:   5 11:47:02  -117.902841  -2.57  -2.18
iter:   6 11:47:49  -117.340503  -3.36  -2.20
iter:   7 11:48:35  -117.103548  -2.74  -2.46
iter:   8 11:49:23  -117.066448c -3.88  -2.67
iter:   9 11:50:10  -117.043129c -3.71  -2.75
iter:  10 11:50:55  -117.038479c -3.95  -2.88
iter:  11 11:51:44  -117.033239c -4.53  -3.00
iter:  12 11:52:30  -117.052980c -4.77  -3.08
iter:  13 11:53:16  -117.036311c -4.60  -2.95
iter:  14 11:54:04  -117.031866c -4.67  -3.08
iter:  15 11:54:52  -117.031924c -5.06  -3.35
iter:  16 11:55:40  -117.030986c -5.05  -3.51
iter:  17 11:56:28  -117.031674c -5.26  -3.65
iter:  18 11:57:14  -117.030212c -5.72  -3.59
iter:  19 11:58:02  -117.030880c -6.09  -3.62
iter:  20 11:58:49  -117.029968c -5.81  -3.74
iter:  21 11:59:36  -117.029981c -6.09  -3.93
iter:  22 12:00:21  -117.029978c -6.39  -4.10c
iter:  23 12:01:09  -117.030005c -6.85  -4.24c
iter:  24 12:01:58  -117.030244c -6.91  -4.34c
iter:  25 12:02:47  -117.029970c -7.27  -4.27c
iter:  26 12:03:31  -117.030108c -6.97  -4.34c
iter:  27 12:04:20  -117.030085c -7.44c -4.48c

Converged after 27 iterations.

Dipole moment: (-2.632437, 1.677258, 0.190193) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -182.770029
Potential:      +11.489225
External:        +0.000000
XC:             +58.505228
Entropy (-ST):   -2.249316
Local:           -3.129851
--------------------------
Free energy:   -118.154743
Extrapolated:  -117.030085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28120    1.41792
  0   307     -0.21186    1.09814
  0   308     -0.19717    1.02503
  0   309     -0.17715    0.92506

  1   306     -0.22813    1.17789
  1   307     -0.20719    1.07499
  1   308     -0.20411    1.05965
  1   309     -0.17787    0.92863


Fermi level: -0.19217

No gap

Forces in eV/Ang:
  0 Pd    0.02476   -0.02327   -0.06552
  1 Pd    0.00051   -0.15015   -0.18147
  2 Pd   -0.10395   -0.02279   -0.08296
  3 Pd    0.01745   -0.07708   -0.05775
  4 Pd   -0.04286    0.01515    0.02301
  5 Pd   -0.02547    0.03344    0.08985
  6 Pd   -0.01485    0.02284    0.03173
  7 Pd   -0.00613    0.01082    0.21719
  8 Pd   -0.00246   -0.00223    0.07956
  9 Pd   -0.03101   -0.17900    0.18693
 10 Pd   -0.06356    0.03475   -0.06954
 11 Pd   -0.03748    0.07976   -0.02490
 12 Pd    0.07878   -0.02640    0.04292
 13 Au   -0.01904    0.20197    0.13962
 14 Au    0.14363    0.05862    0.03194
 15 Au   -0.01311   -0.16277   -0.07916
 16 Pd    0.05980   -0.04412    0.08490
 17 Au   -0.03530    0.03289   -0.01700
 18 Pd   -0.17201    0.00470    0.11291
 19 Pd    0.00132    0.18617    0.09215
 20 Pd   -0.01548    0.01102   -0.58663
 21 Pd   -0.03307    0.05074   -0.05169
 22 Au    0.00652   -0.02866   -0.18065
 23 Pd    0.10660   -0.05910   -0.05837
 24 Pd    0.03213    0.08707   -0.07249
 25 Pd    0.04318    0.00807    0.01914
 26 Au   -0.02016   -0.03992    0.00597
 27 Au    0.01024    0.03370    0.08006
 28 Pd   -0.00686    0.04677    0.02014
 29 Pd    0.00543   -0.07444    0.06454
 30 Pd    0.05981   -0.01204    0.03626
 31 Pd    0.05499   -0.01779   -0.11756
 32 Pd    0.08296    0.01615   -0.16483
 33 Au   -0.15336   -0.02841    0.01848
 34 Pd    0.01872   -0.07228   -0.09381
 35 Pd   -0.06554    0.04968    0.01735
 36 Pd   -0.00549    0.04778    0.05494
 37 Pd   -0.04352   -0.00483    0.06431
 38 Pd    0.00158   -0.05841    0.15887
 39 Pd    0.17289    0.03378    0.15783
 40 Pd   -0.00015    0.01619    0.11951

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd     Pd |  
 |    |Pd        Pd       |  
 |    | Pd Pd     Pd Pd   |  
 |    |     Pd Pd     Pd  |  
 |   Pd                   |  
 |    PdPd      Au        |  
 |    |Pd Pd     Au Au    |  
 |    | Pd Au        Pd   |  
 |    |     Pd        Au  |  
 |   Au        Pd         |  
 |    PdPd   Pd AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 |    |    PdPd      Pd   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |           Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.004095   -0.015100   10.014287    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994259    1.971823    9.990168    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993420    1.974391   11.968326    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980328    0.020499   11.973619    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.983408    0.001743   14.015736    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992053    1.962561   14.003336    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.982313    1.973084   16.060399    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.976943   -0.000138   16.081584    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990944    0.000889   18.003499    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.976901    1.973231   18.087293    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.976530    4.026001    9.995689    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.974051    6.041436    9.991027    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.966595    6.044677   11.969340    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.990757    3.991973   11.953580    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.962175    4.017172   14.014065    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.992643    6.062419   14.021293    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.963328    6.044697   16.067588    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.990270    4.014890   16.066866    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954519    4.010391   18.064423    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995044    6.051235   18.060700    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.991244    4.011863   19.820025    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.983357    0.009828   10.002943    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.983342    2.003996    9.936966    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.992009    1.984667   11.984279    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.001142   -0.010054   11.987493    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.004636    0.000111   14.016056    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.980010    1.978855   13.992704    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.003613    1.985213   16.060360    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.996191   -0.024965   16.038895    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997241   -0.023325   18.015234    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.005154    2.007398   18.017681    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.010463    4.003981    9.979016    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.007154    6.016984    9.990864    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.022418    6.034082   11.969784    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985816    4.022070   11.966293    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.021846    4.016356   14.012073    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981146    6.038296   14.038712    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.027835    6.034870   16.053161    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984299    4.036194   16.091615    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.031930    4.029301   18.082822    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982178    6.013950   18.009763    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:05:33  -123.871891  -1.74
iter:   2 12:06:21  -172.605546  -1.14  -1.81
iter:   3 12:07:12  -122.042455  -1.71  -1.36
iter:   4 12:08:02  -117.547702  -2.21  -2.01
iter:   5 12:08:52  -117.257831  -3.01  -2.44
iter:   6 12:09:41  -117.310600c -3.51  -2.59
iter:   7 12:10:31  -117.143576c -3.71  -2.54
iter:   8 12:11:20  -117.144240c -4.25  -2.90
iter:   9 12:12:13  -117.125924c -4.23  -2.89
iter:  10 12:13:03  -117.121892c -4.45  -3.12
iter:  11 12:13:53  -117.120324c -5.00  -3.28
iter:  12 12:14:52  -117.119874c -4.99  -3.34
iter:  13 12:15:59  -117.119737c -5.14  -3.33
iter:  14 12:16:52  -117.119240c -5.46  -3.56
iter:  15 12:17:42  -117.118684c -5.38  -3.49
iter:  16 12:18:32  -117.118357c -5.86  -3.79
iter:  17 12:19:23  -117.118464c -5.89  -3.91
iter:  18 12:20:14  -117.118570c -6.10  -3.99
iter:  19 12:21:04  -117.118037c -6.59  -4.05c
iter:  20 12:21:54  -117.118198c -6.85  -4.16c
iter:  21 12:22:45  -117.118092c -6.56  -4.31c
iter:  22 12:23:40  -117.118143c -7.08  -4.45c
iter:  23 12:24:31  -117.118164c -7.36  -4.52c
iter:  24 12:25:27  -117.118216c -7.25  -4.59c
iter:  25 12:26:16  -117.118456c -7.35  -4.69c
iter:  26 12:27:07  -117.118279c -7.92c -4.49c

Converged after 26 iterations.

Dipole moment: (-2.093273, 1.855244, 0.174915) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -186.714499
Potential:      +14.698482
External:        +0.000000
XC:             +59.129342
Entropy (-ST):   -2.240599
Local:           -3.111304
--------------------------
Free energy:   -118.238578
Extrapolated:  -117.118279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29213    1.42828
  0   307     -0.22295    1.11142
  0   308     -0.20532    1.02370
  0   309     -0.18388    0.91672

  1   306     -0.23753    1.18270
  1   307     -0.20815    1.03785
  1   308     -0.20483    1.02125
  1   309     -0.18547    0.92461


Fermi level: -0.20058

No gap

Forces in eV/Ang:
  0 Pd   -0.02348   -0.00150   -0.12444
  1 Pd   -0.00716    0.00899   -0.07199
  2 Pd   -0.01039    0.08330   -0.02583
  3 Pd    0.01987   -0.02061    0.07248
  4 Pd    0.04232   -0.01553    0.03098
  5 Pd    0.00145    0.04044    0.04111
  6 Pd    0.01402    0.08692   -0.03405
  7 Pd    0.03153   -0.01714   -0.02480
  8 Pd   -0.06558   -0.00597    0.16151
  9 Pd    0.00695   -0.16504   -0.02638
 10 Pd    0.00802   -0.00706   -0.05580
 11 Pd   -0.00065    0.00602   -0.06422
 12 Pd    0.00226   -0.04170    0.07645
 13 Au    0.00947   -0.05034   -0.01110
 14 Au   -0.02366   -0.03510    0.02856
 15 Au    0.00555   -0.00165    0.05307
 16 Pd    0.07149   -0.06395   -0.00008
 17 Au    0.02006   -0.02025    0.13123
 18 Pd   -0.14481    0.00331   -0.02589
 19 Pd   -0.00293    0.14493   -0.02560
 20 Pd   -0.02595    0.03518   -0.07080
 21 Pd    0.02755   -0.00238   -0.07736
 22 Au    0.01188   -0.03370   -0.15046
 23 Pd    0.01121    0.04946   -0.03151
 24 Pd   -0.03484   -0.00632   -0.08165
 25 Pd   -0.04824   -0.01502    0.02912
 26 Au    0.00928    0.12520    0.05593
 27 Au   -0.04149    0.08410    0.04021
 28 Pd   -0.02493    0.05967    0.02578
 29 Pd    0.06056   -0.01267    0.11908
 30 Pd    0.00934   -0.06380    0.09524
 31 Pd   -0.00750   -0.00909   -0.04939
 32 Pd    0.00060    0.03492   -0.09104
 33 Au    0.02428   -0.02297   -0.01354
 34 Pd   -0.00355   -0.03398    0.01471
 35 Pd    0.00009   -0.01879    0.03004
 36 Pd   -0.00160   -0.04884   -0.01812
 37 Pd   -0.08512   -0.04603   -0.00750
 38 Pd    0.00768   -0.06566   -0.05787
 39 Pd    0.15587   -0.00581   -0.03625
 40 Pd    0.00760    0.06820    0.16382

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd     Pd |  
 |    |Pd        Pd       |  
 |    | Pd Pd     Pd Pd   |  
 |    |     Pd Pd     Pd  |  
 |   Pd                   |  
 |    PdPd      Au     Pd |  
 |    |Pd Pd     Au Au    |  
 |    | Pd Au        Pd   |  
 |    |     Pd        Au  |  
 |   Au        Pd         |  
 |    PdPd   Pd Au        |  
 |    |Pd Pd     Pd Pd    |  
 |    |    PdPd      Pd   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |           Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.003664   -0.017512    9.999712    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993489    1.965764    9.976526    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990505    1.980235   11.959207    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981547    0.018703   11.977325    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986944    0.000430   14.020470    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991484    1.963200   14.009321    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.982979    1.980209   16.062079    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978644   -0.001951   16.090843    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983418    0.000233   18.022324    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.975135    1.946045   18.095732    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.974757    4.027648    9.987051    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970916    6.046762    9.981835    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.966122    6.042383   11.975234    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.991134    3.988264   11.949403    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.959543    4.015006   14.018517    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.992899    6.063915   14.027043    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970284    6.039376   16.075286    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.991491    4.013663   16.087835    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.929718    4.010829   18.068688    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994884    6.076496   18.064120    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.987549    4.016391   19.775125    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984105    0.011779    9.992964    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.984962    1.999203    9.907957    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.994865    1.986871   11.976845    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.999808   -0.010044   11.974166    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.000488   -0.001483   14.020521    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.980356    1.989806   13.997397    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999428    1.993624   16.071909    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994614   -0.019707   16.044969    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.004336   -0.029121   18.030034    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.010127    1.999784   18.029311    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.012073    4.001724    9.968185    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.011825    6.021555    9.975406    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.024601    6.032758   11.964512    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.986153    4.017728   11.961515    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.023016    4.015837   14.016153    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.980651    6.036050   14.040940    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.020058    6.031414   16.057881    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.985421    4.030008   16.096816    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.057963    4.031451   18.088941    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983010    6.022126   18.030453    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:28:22  -119.913583  -2.13
iter:   2 12:29:09  -149.008934  -1.49  -2.00
iter:   3 12:30:00  -119.911105  -2.04  -1.50
iter:   4 12:30:51  -117.278600  -2.52  -2.12
iter:   5 12:31:38  -117.202132  -3.36  -2.67
iter:   6 12:32:30  -117.206222c -3.93  -2.81
iter:   7 12:33:21  -117.168312c -4.44  -2.83
iter:   8 12:34:11  -117.167100c -4.48  -3.12
iter:   9 12:35:01  -117.162979c -4.63  -3.17
iter:  10 12:35:51  -117.160089c -4.96  -3.31
iter:  11 12:36:41  -117.159666c -5.26  -3.47
iter:  12 12:37:33  -117.159349c -5.38  -3.65
iter:  13 12:38:23  -117.160753c -5.68  -3.61
iter:  14 12:39:15  -117.158981c -5.85  -3.76
iter:  15 12:40:02  -117.158914c -5.90  -3.64
iter:  16 12:40:51  -117.158848c -6.29  -4.10c
iter:  17 12:41:41  -117.159053c -6.55  -4.18c
iter:  18 12:42:31  -117.158981c -6.70  -4.26c
iter:  19 12:43:23  -117.158831c -6.80  -4.42c
iter:  20 12:44:11  -117.158979c -7.37  -4.62c
iter:  21 12:44:59  -117.158822c -7.34  -4.57c
iter:  22 12:45:53  -117.158907c -7.78c -4.70c

Converged after 22 iterations.

Dipole moment: (-1.742698, 2.234861, 0.163835) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -191.312397
Potential:      +18.515387
External:        +0.000000
XC:             +59.875127
Entropy (-ST):   -2.232802
Local:           -3.120623
--------------------------
Free energy:   -118.275308
Extrapolated:  -117.158907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30022    1.42983
  0   307     -0.23243    1.12014
  0   308     -0.21286    1.02287
  0   309     -0.18878    0.90279

  1   306     -0.24575    1.18517
  1   307     -0.21324    1.02479
  1   308     -0.20885    1.00284
  1   309     -0.19268    0.92212


Fermi level: -0.20828

No gap

Forces in eV/Ang:
  0 Pd   -0.00420   -0.00028   -0.05734
  1 Pd   -0.00877    0.01669   -0.02314
  2 Pd   -0.01005    0.01892   -0.01448
  3 Pd   -0.00026    0.01051    0.02181
  4 Pd   -0.02485    0.02290    0.01133
  5 Pd    0.00861    0.05062    0.01657
  6 Pd    0.02328    0.01000    0.00407
  7 Pd    0.00750    0.01941   -0.05598
  8 Pd   -0.06958   -0.00283    0.08875
  9 Pd    0.00381   -0.08577   -0.04242
 10 Pd    0.01473    0.00067   -0.03253
 11 Pd    0.00920   -0.01550   -0.01414
 12 Pd    0.00001   -0.02491    0.02052
 13 Au    0.01390   -0.02468   -0.01757
 14 Au    0.04512    0.00113    0.01078
 15 Au    0.00701   -0.06622    0.02602
 16 Pd   -0.01267   -0.01391    0.00483
 17 Au    0.00046   -0.01115    0.12618
 18 Pd   -0.06957    0.00135   -0.03619
 19 Pd   -0.00394    0.06121   -0.02205
 20 Pd   -0.01677    0.02749    0.04792
 21 Pd    0.00906   -0.01790   -0.04888
 22 Au    0.01194   -0.00800   -0.07504
 23 Pd    0.01327    0.02442   -0.01779
 24 Pd   -0.01261    0.03300   -0.00342
 25 Pd    0.02133    0.03244    0.01644
 26 Au   -0.02005   -0.02077    0.00891
 27 Au   -0.01188   -0.00342    0.02304
 28 Pd   -0.01376    0.00961    0.00307
 29 Pd    0.07237    0.02055    0.07575
 30 Pd   -0.01361   -0.07091    0.07721
 31 Pd   -0.00866    0.00298   -0.01853
 32 Pd   -0.00976    0.00535   -0.03893
 33 Au    0.01498   -0.03026   -0.01964
 34 Pd   -0.01158   -0.01257   -0.02595
 35 Pd   -0.03795   -0.00108    0.01092
 36 Pd   -0.00731   -0.01158   -0.00203
 37 Pd    0.01005   -0.02456    0.00959
 38 Pd   -0.00335    0.01983   -0.05929
 39 Pd    0.08199   -0.00315   -0.03622
 40 Pd    0.00937    0.06160    0.06968

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Pd     Pd |  
 |    |Pd        Pd       |  
 |    | Pd Pd        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    Pd        Au        |  
 |    |Pd Pd     Au Au    |  
 |    | Pd AuPd      Pd   |  
 |    |     Pd            |  
 |   Au        Pd     Au  |  
 |    PdPd   Pd AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 |    |    PdPd      Pd   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |           Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.003965   -0.019424    9.985714    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991882    1.962864    9.965648    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987002    1.983326   11.950951    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981430    0.019924   11.979703    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.983479    0.003861   14.024379    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992273    1.969562   14.014609    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986399    1.982786   16.065942    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979466    0.000614   16.091044    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.970009   -0.000415   18.042671    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.973911    1.919567   18.097458    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.975139    4.029496    9.977966    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.969854    6.048346    9.975736    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.965752    6.038841   11.979092    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993083    3.984467   11.944140    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.966077    4.015453   14.022259    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993886    6.054488   14.032721    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970044    6.036340   16.082294    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.991394    4.012075   16.117264    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.906608    4.011218   18.067940    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994296    6.098669   18.064883    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.983349    4.022438   19.749946    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984589    0.010713    9.981430    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.987499    1.995910    9.880938    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998789    1.989709   11.969749    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.998691   -0.004352   11.967342    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.003231    0.003191   14.025115    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.976937    1.988403   13.999519    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.996488    1.995275   16.082663    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992527   -0.017164   16.048913    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.018119   -0.029914   18.047401    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.011519    1.985983   18.045634    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.012478    4.000866    9.959145    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.014093    6.024168    9.961650    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.027140    6.028129   11.957992    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984815    4.014019   11.952689    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.017849    4.016347   14.019520    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.979184    6.035154   14.043451    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.019994    6.027275   16.063645    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.985370    4.031676   16.094967    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.083415    4.033027   18.090290    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984737    6.034674   18.049210    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:47:10  -118.887781  -2.22
iter:   2 12:48:02  -136.353994  -1.74  -2.10
iter:   3 12:48:54  -118.384853  -2.21  -1.63
iter:   4 12:49:43  -117.231023  -2.77  -2.26
iter:   5 12:50:32  -117.223659  -3.58  -2.81
iter:   6 12:51:20  -117.222657c -4.10  -2.81
iter:   7 12:52:11  -117.186055c -4.69  -2.85
iter:   8 12:53:01  -117.182862c -4.45  -3.17
iter:   9 12:53:50  -117.181201c -4.98  -3.34
iter:  10 12:54:40  -117.179228c -5.33  -3.42
iter:  11 12:55:27  -117.179186c -5.59  -3.56
iter:  12 12:56:17  -117.178897c -5.53  -3.68
iter:  13 12:57:09  -117.179101c -5.81  -3.81
iter:  14 12:57:58  -117.178620c -6.08  -3.97
iter:  15 12:58:48  -117.178966c -6.17  -4.04c
iter:  16 12:59:40  -117.178654c -6.66  -4.18c
iter:  17 13:00:34  -117.178595c -7.05  -4.33c
iter:  18 13:01:24  -117.178775c -7.00  -4.33c
iter:  19 13:02:17  -117.178706c -7.20  -4.42c
iter:  20 13:03:07  -117.178720c -7.28  -4.55c
iter:  21 13:03:59  -117.178701c -7.52c -4.63c

Converged after 21 iterations.

Dipole moment: (-1.350007, 1.496490, 0.157113) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -195.502214
Potential:      +21.992893
External:        +0.000000
XC:             +60.582316
Entropy (-ST):   -2.225672
Local:           -3.138859
--------------------------
Free energy:   -118.291537
Extrapolated:  -117.178701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30716    1.42939
  0   307     -0.24055    1.12546
  0   308     -0.21938    1.02028
  0   309     -0.19400    0.89377

  1   306     -0.25365    1.18933
  1   307     -0.21910    1.01888
  1   308     -0.21436    0.99518
  1   309     -0.19784    0.91279


Fermi level: -0.21533

No gap

Forces in eV/Ang:
  0 Pd    0.00055   -0.00456    0.01026
  1 Pd   -0.00279    0.01477    0.01143
  2 Pd   -0.00524   -0.00458    0.00253
  3 Pd   -0.00014    0.00415    0.00997
  4 Pd    0.00738   -0.00650   -0.01282
  5 Pd    0.01071    0.02440   -0.01026
  6 Pd   -0.02338   -0.02513    0.01593
  7 Pd   -0.00967   -0.01585   -0.06187
  8 Pd   -0.02896   -0.00710    0.00599
  9 Pd    0.00022    0.02161    0.01240
 10 Pd    0.01318    0.00104   -0.01005
 11 Pd    0.00809   -0.01690    0.01786
 12 Pd   -0.01104    0.01432   -0.02111
 13 Au   -0.00100   -0.01481   -0.02643
 14 Au   -0.00385   -0.02661   -0.00467
 15 Au    0.01773    0.01062    0.01285
 16 Pd   -0.02725    0.04071   -0.00782
 17 Au    0.00201    0.00376    0.08099
 18 Pd    0.00497   -0.00830    0.00094
 19 Pd    0.00207   -0.00082   -0.00555
 20 Pd   -0.00005   -0.00280    0.02948
 21 Pd    0.00204   -0.01514   -0.00284
 22 Au    0.00513    0.00331   -0.01667
 23 Pd    0.00004   -0.00308   -0.02009
 24 Pd   -0.00130   -0.00269   -0.00176
 25 Pd   -0.01895   -0.02055   -0.02126
 26 Au    0.00843    0.02764   -0.00246
 27 Au    0.03016   -0.01641    0.00432
 28 Pd    0.00691   -0.01489   -0.00266
 29 Pd    0.03360    0.02110    0.02036
 30 Pd   -0.02021   -0.02530    0.01974
 31 Pd   -0.00434   -0.00370   -0.01459
 32 Pd   -0.00738    0.00053    0.01286
 33 Au    0.00857    0.02494    0.00726
 34 Pd    0.01076   -0.00989   -0.00199
 35 Pd   -0.01295   -0.01902    0.00686
 36 Pd   -0.00376   -0.00147   -0.02590
 37 Pd    0.02567    0.02516    0.01058
 38 Pd   -0.00365    0.00286   -0.05212
 39 Pd   -0.01231   -0.00529    0.01035
 40 Pd    0.00779    0.02541    0.00465

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Pd     Pd |  
 |    |Pd        Pd       |  
 |    | Pd Pd     Pd Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    Pd        Au        |  
 |    |Pd Pd     Au Au    |  
 |    | Pd Au        Pd   |  
 |    |     Pd            |  
 |   Au        Pd     Au  |  
 |    PdPd   Pd AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 |    |    PdPd      Pd   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |           Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.004037   -0.020147    9.984647    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991375    1.963709    9.964785    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985493    1.983392   11.950112    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981593    0.020011   11.981112    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.983745    0.003607   14.023542    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993437    1.973494   14.014619    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984245    1.980762   16.067938    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978630   -0.000773   16.084782    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.965143   -0.001290   18.046402    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.973777    1.918036   18.099356    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.976432    4.029871    9.975447    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970586    6.046868    9.976855    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.965016    6.039617   11.977771    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993153    3.983397   11.941617    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.967261    4.012788   14.022343    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.995896    6.053439   14.034421    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.967547    6.039963   16.082288    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.991484    4.012396   16.129319    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.903723    4.010385   18.068124    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994445    6.101950   18.064475    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.982765    4.022932   19.748968    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984860    0.009083    9.979413    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.988400    1.995730    9.875390    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999806    1.989642   11.966566    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.998394   -0.003499   11.966068    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.001606    0.001533   14.023417    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.977383    1.991371   13.999711    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999407    1.994049   16.084500    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992880   -0.018042   16.049043    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.023540   -0.027877   18.052154    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.009589    1.981433   18.050029    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.012210    4.000322    9.956049    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.013753    6.024637    9.960649    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.027542    6.030019   11.958334    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985888    4.012057   11.951286    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.015349    4.014498   14.020769    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.978582    6.034898   14.040951    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.022315    6.029329   16.065507    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984967    4.031688   16.089160    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.085800    4.032650   18.091813    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.985806    6.039110   18.052738    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:05:24  -117.223962  -3.45
iter:   2 13:06:24  -117.308930  -3.65  -2.88
iter:   3 13:07:16  -117.316599c -3.83  -2.68
iter:   4 13:08:06  -117.184265c -4.38  -2.59
iter:   5 13:09:00  -117.182481c -5.39  -3.54
iter:   6 13:09:51  -117.181811c -5.65  -3.71
iter:   7 13:10:41  -117.181539c -5.65  -3.80
iter:   8 13:11:35  -117.181540c -6.23  -3.99
iter:   9 13:12:27  -117.181699c -6.33  -4.05c
iter:  10 13:13:20  -117.181977c -6.47  -4.22c
iter:  11 13:14:14  -117.181409c -6.74  -4.32c
iter:  12 13:15:07  -117.181801c -6.83  -3.97
iter:  13 13:15:57  -117.181738c -7.12  -4.53c
iter:  14 13:16:45  -117.181693c -7.25  -4.63c
iter:  15 13:17:37  -117.181671c -7.60c -4.73c

Converged after 15 iterations.

Dipole moment: (-1.238716, 1.704737, 0.156425) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -196.695107
Potential:      +23.015933
External:        +0.000000
XC:             +60.752398
Entropy (-ST):   -2.225545
Local:           -3.142123
--------------------------
Free energy:   -118.294444
Extrapolated:  -117.181671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30931    1.42920
  0   307     -0.24274    1.12538
  0   308     -0.22192    1.02197
  0   309     -0.19636    0.89455

  1   306     -0.25606    1.19032
  1   307     -0.22167    1.02069
  1   308     -0.21506    0.98763
  1   309     -0.19990    0.91209


Fermi level: -0.21753

No gap

Forces in eV/Ang:
  0 Pd    0.00685   -0.00271    0.00187
  1 Pd   -0.00272    0.00387    0.00238
  2 Pd    0.00577   -0.00610   -0.00270
  3 Pd   -0.00407    0.00995   -0.00335
  4 Pd    0.00271    0.00286   -0.01752
  5 Pd    0.00661    0.01025    0.00008
  6 Pd   -0.00820   -0.01540    0.01299
  7 Pd    0.00058    0.01048   -0.00060
  8 Pd    0.00272   -0.00033    0.00625
  9 Pd    0.00068   -0.00480    0.00836
 10 Pd    0.00852    0.00189   -0.01356
 11 Pd    0.00776   -0.00905    0.00429
 12 Pd   -0.00108   -0.00141   -0.00706
 13 Au    0.00044   -0.00148   -0.01087
 14 Au    0.01741    0.00666    0.00263
 15 Au   -0.00545   -0.01925    0.00526
 16 Pd   -0.01055    0.00399   -0.00969
 17 Au   -0.00301    0.00477    0.02330
 18 Pd   -0.01064   -0.00273    0.00847
 19 Pd    0.00238    0.00966    0.00945
 20 Pd   -0.00068    0.00270    0.02375
 21 Pd   -0.00330   -0.00937   -0.00893
 22 Au    0.00412    0.00193   -0.01146
 23 Pd   -0.00117   -0.00277   -0.01143
 24 Pd   -0.00040    0.00409    0.00157
 25 Pd    0.00381    0.01067   -0.01079
 26 Au   -0.00568   -0.01068   -0.00869
 27 Au    0.00454   -0.01853   -0.00183
 28 Pd   -0.00180   -0.00173   -0.01913
 29 Pd    0.00077    0.01414    0.01296
 30 Pd   -0.01074    0.00108    0.01666
 31 Pd   -0.00210    0.00551   -0.00994
 32 Pd   -0.00854   -0.00474    0.00587
 33 Au    0.00741   -0.00692   -0.00155
 34 Pd   -0.00195    0.00682   -0.00772
 35 Pd   -0.01305   -0.00194    0.00109
 36 Pd    0.00116   -0.00789   -0.02100
 37 Pd    0.01530    0.01127    0.01005
 38 Pd   -0.00065    0.01099    0.00368
 39 Pd    0.00431   -0.00005    0.01594
 40 Pd    0.00308   -0.00676    0.00493

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.256    20.255   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    100.912   100.912   1.4% ||
Hamiltonian:                                13.042     0.090   0.0% |
 Atomic:                                     2.631     1.775   0.0% |
  XC Correction:                             0.856     0.856   0.0% |
 Calculate atomic Hamiltonians:              6.836     6.836   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 3.431     3.431   0.0% |
LCAO initialization:                        74.413     0.398   0.0% |
 LCAO eigensolver:                           5.964     0.002   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.397     0.397   0.0% |
  Potential matrix:                          5.443     5.443   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              66.780    66.780   0.9% |
 Set positions (LCAO WFS):                   1.271     0.287   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.675     0.675   0.0% |
  ST tci:                                    0.234     0.234   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                0.489     0.489   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                                7113.225   369.883   5.0% |-|
 Davidson:                                5861.037  1056.109  14.4% |-----|
  Apply H:                                 628.156   613.036   8.3% |--|
   HMM T:                                   15.119    15.119   0.2% |
  Subspace diag:                          1035.420     0.050   0.0% |
   calc_h_matrix:                          777.496   157.268   2.1% ||
    Apply H:                               620.228   604.496   8.2% |--|
     HMM T:                                 15.733    15.733   0.2% |
   diagonalize:                             17.234    17.234   0.2% |
   rotate_psi:                             240.639   240.639   3.3% ||
  calc. matrices:                         2190.754   945.304  12.9% |----|
   Apply H:                               1245.450  1215.328  16.5% |------|
    HMM T:                                  30.122    30.122   0.4% |
  diagonalize:                             545.201   545.201   7.4% |--|
  rotate_psi:                              405.398   405.398   5.5% |-|
 Density:                                  532.640     0.010   0.0% |
  Atomic density matrices:                   2.019     2.019   0.0% |
  Mix:                                     202.317   202.317   2.8% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          328.167   328.158   4.5% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              330.738     2.119   0.0% |
  Atomic:                                   85.557    66.123   0.9% |
   XC Correction:                           19.434    19.434   0.3% |
  Calculate atomic Hamiltonians:           162.729   162.729   2.2% ||
  Communicate:                               0.261     0.261   0.0% |
  Poisson:                                   1.286     1.286   0.0% |
  XC 3D grid:                               78.785    78.785   1.1% |
 Orthonormalize:                            18.928     0.004   0.0% |
  calc_s_matrix:                             2.900     2.900   0.0% |
  inverse-cholesky:                          0.336     0.336   0.0% |
  projections:                              10.659    10.659   0.1% |
  rotate_psi_s:                              5.030     5.030   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.405    32.405   0.4% |
-------------------------------------------------------------------
Total:                                              7354.796 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 13:17:55 2023
