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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 11:06:15 2023
Arch:   x86_64
Pid:    5074
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 187.09 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       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Au  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdAu      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     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 Au     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 Au     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 Au     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 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     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 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Pd     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 Au     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 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     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 Pd     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 Au     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 11:08:11  -151.366595
iter:   2 11:08:53  -142.115767  -1.29  -1.21
iter:   3 11:09:33  -137.755984  -1.59  -1.27
iter:   4 11:10:13  -184.134925  -0.68  -1.30
iter:   5 11:10:54  -128.052118  -0.90  -1.24
iter:   6 11:11:34  -122.389400  -1.75  -1.76
iter:   7 11:12:13  -120.556607  -2.35  -1.80
iter:   8 11:12:55  -118.347794  -2.02  -1.86
iter:   9 11:13:36  -117.569726  -2.48  -1.92
iter:  10 11:14:17  -117.643119  -2.57  -2.01
iter:  11 11:14:54  -117.239597  -2.74  -2.06
iter:  12 11:15:45  -117.233599  -3.07  -2.18
iter:  13 11:16:45  -117.268486c -3.15  -2.26
iter:  14 11:17:38  -117.081109c -3.47  -2.29
iter:  15 11:18:35  -117.049214c -3.20  -2.45
iter:  16 11:19:30  -117.045118c -3.58  -2.66
iter:  17 11:20:25  -116.994948c -3.79  -2.69
iter:  18 11:21:20  -116.993283c -4.24  -3.02
iter:  19 11:22:15  -116.991871c -4.61  -3.10
iter:  20 11:23:10  -116.991392c -4.78  -3.17
iter:  21 11:24:05  -116.990406c -4.99  -3.24
iter:  22 11:25:02  -116.991666c -5.40  -3.37
iter:  23 11:25:58  -116.989983c -5.60  -3.37
iter:  24 11:26:54  -116.990114c -5.58  -3.49
iter:  25 11:27:50  -116.989823c -5.46  -3.59
iter:  26 11:28:46  -116.989845c -6.04  -3.80
iter:  27 11:29:41  -116.989762c -5.99  -3.91
iter:  28 11:30:35  -116.989677c -6.06  -4.03c
iter:  29 11:31:31  -116.989872c -6.56  -4.03c
iter:  30 11:32:27  -116.989655c -7.13  -4.09c
iter:  31 11:33:24  -116.989662c -6.74  -4.26c
iter:  32 11:34:21  -116.989626c -7.02  -4.38c
iter:  33 11:35:14  -116.989601c -7.35  -4.50c
iter:  34 11:36:07  -116.989602c -7.79c -4.85c

Converged after 34 iterations.

Dipole moment: (-3.824094, 0.001132, 0.212762) |e|*Ang

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

Kinetic:       -183.213219
Potential:      +11.652555
External:        +0.000000
XC:             +58.781787
Entropy (-ST):   -2.239755
Local:           -3.090847
--------------------------
Free energy:   -118.109480
Extrapolated:  -116.989602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.24567    1.33288
  0   307     -0.22488    1.23747
  0   308     -0.21419    1.18645
  0   309     -0.18333    1.03432

  1   306     -0.22610    1.24322
  1   307     -0.18803    1.05780
  1   308     -0.18436    1.03949
  1   309     -0.15644    0.90023


Fermi level: -0.17646

No gap

Forces in eV/Ang:
  0 Au    0.17576   -0.00551   -0.85707
  1 Pd    0.19571    0.07695    0.04677
  2 Au    0.16583    0.54158   -0.14539
  3 Pd    0.53303   -0.00285   -0.08020
  4 Au    0.17127   -0.16898    0.38979
  5 Pd    0.40587    0.15918    0.00537
  6 Au   -0.03383   -0.04851    0.11426
  7 Pd    0.11957   -0.00328    0.30156
  8 Pd    0.02668   -0.14018   -0.08368
  9 Pd    0.26171   -0.07766    0.21925
 10 Pd   -0.00233    0.00438   -0.01375
 11 Pd    0.18414   -0.07712    0.04774
 12 Au    0.16608   -0.53620   -0.11462
 13 Pd    0.25026   -0.00222   -0.10270
 14 Pd    0.03085    0.13535    0.10571
 15 Pd    0.13702   -0.16218   -0.00822
 16 Pd   -0.03947    0.05297    0.09490
 17 Pd    0.17545    0.00254   -0.12853
 18 Au   -0.07617    0.17627    0.74597
 19 Pd   -0.00392    0.08397    0.21654
 20 Pd    0.05199    0.00125   -1.04865
 21 Pd   -0.12737    0.00812    0.09705
 22 Pd   -0.18717    0.19387   -0.08891
 23 Pd   -0.11043    0.11139   -0.08575
 24 Au   -0.74367    0.00154   -0.13838
 25 Pd   -0.13464    0.13657    0.03133
 26 Pd   -0.40885    0.25926    0.14790
 27 Pd    0.03693   -0.03791    0.05227
 28 Pd   -0.13823   -0.00491    0.21188
 29 Pd   -0.01313    0.12607   -0.08742
 30 Pd   -0.25334   -0.09082   -0.06883
 31 Pd   -0.00303   -0.00870    0.26204
 32 Pd   -0.17600   -0.19526   -0.08605
 33 Pd   -0.10726   -0.10354   -0.08897
 34 Pd   -0.24658   -0.00376   -0.06392
 35 Pd   -0.00607   -0.13251   -0.20375
 36 Pd   -0.13561   -0.25994    0.14128
 37 Au    0.02789    0.03558    0.08806
 38 Pd   -0.13992    0.00160    0.06189
 39 Pd   -0.03764   -0.13766    0.20331
 40 Pd    0.01887    0.09127   -0.07220

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.005785   -0.000551    9.914293    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013228    2.013143   10.004677    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.004792    2.059606   11.990909    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.046959   -0.000285   11.997428    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005336   -0.016898   14.049873    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.034243    2.021365   14.011432    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.984826    2.000596   16.027768    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005613   -0.000328   16.046498    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990877   -0.014018   18.013422    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.019828    1.997681   18.043715    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987976    4.011333    9.998625    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.012070    6.008630   10.004774    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.004817    5.962722   11.993985    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.018683    4.010673   11.995177    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991294    4.024430   14.021465    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007359    6.000124   14.010073    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984262    6.021639   16.025832    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.011201    4.011149   16.003489    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.980592    4.028522   18.096387    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993265    6.024739   18.043443    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998856    4.011020   19.922371    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986367    0.000812   10.009705    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.964045    2.024834    9.991109    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988061    2.016587   11.996872    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.908395    0.000154   11.991609    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985639    0.013657   14.014028    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.941877    2.031373   14.025685    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002797    2.001657   16.021569    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.968939   -0.000491   16.037530    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997791    0.012607   18.013048    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.957428    1.996365   18.014907    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998801    4.010025   10.026204    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.965162    5.996816    9.991395    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988378    6.005988   11.996550    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.958104    4.010519   11.999055    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998496    3.997644   13.990520    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969201    5.990348   14.025022    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.001893    6.019900   16.025148    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968770    4.011055   16.022531    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.995340    3.997128   18.042121    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984649    6.025470   18.014570    ( 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 11:37:43  -125.882192  -1.28
iter:   2 11:38:39  -171.631414  -1.09  -1.76
iter:   3 11:39:39  -123.494563  -1.66  -1.35
iter:   4 11:40:40  -118.729373  -2.08  -1.88
iter:   5 11:41:42  -117.866799  -2.61  -2.16
iter:   6 11:42:43  -118.127769  -2.90  -2.33
iter:   7 11:43:45  -117.384571  -2.93  -2.20
iter:   8 11:44:45  -117.362663  -3.81  -2.66
iter:   9 11:45:45  -117.334127c -3.67  -2.67
iter:  10 11:46:41  -117.311582c -3.90  -2.77
iter:  11 11:47:40  -117.309907c -4.46  -2.94
iter:  12 11:48:39  -117.341649c -4.29  -3.01
iter:  13 11:49:37  -117.305140c -4.49  -2.79
iter:  14 11:50:37  -117.305722c -4.72  -3.24
iter:  15 11:51:38  -117.305515c -5.27  -3.35
iter:  16 11:52:38  -117.304253c -5.04  -3.44
iter:  17 11:53:39  -117.303518c -5.14  -3.54
iter:  18 11:54:40  -117.303921c -5.53  -3.73
iter:  19 11:55:41  -117.304209c -5.68  -3.73
iter:  20 11:56:41  -117.303350c -6.04  -3.50
iter:  21 11:57:42  -117.303144c -6.35  -3.95
iter:  22 11:58:42  -117.303108c -6.21  -4.07c
iter:  23 11:59:43  -117.303059c -6.69  -4.12c
iter:  24 12:00:44  -117.303117c -6.92  -4.25c
iter:  25 12:01:43  -117.303214c -6.81  -4.39c
iter:  26 12:02:44  -117.303041c -7.05  -4.49c
iter:  27 12:03:45  -117.303227c -6.97  -4.19c
iter:  28 12:04:45  -117.303178c -7.59c -4.53c

Converged after 28 iterations.

Dipole moment: (-6.826661, 0.225598, 0.207433) |e|*Ang

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

Kinetic:       -190.021392
Potential:      +17.329873
External:        +0.000000
XC:             +59.613447
Entropy (-ST):   -2.247651
Local:           -3.101280
--------------------------
Free energy:   -118.427003
Extrapolated:  -117.303178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25282    1.32216
  0   307     -0.23462    1.23840
  0   308     -0.21205    1.12950
  0   309     -0.18544    0.99715

  1   306     -0.23466    1.23856
  1   307     -0.20244    1.08199
  1   308     -0.19756    1.05769
  1   309     -0.16972    0.91873


Fermi level: -0.18601

No gap

Forces in eV/Ang:
  0 Au    0.00791   -0.00482   -0.14125
  1 Pd    0.10196    0.02886   -0.04653
  2 Au   -0.07535   -0.27407    0.06266
  3 Pd   -0.13849    0.00004   -0.01668
  4 Au   -0.04949    0.03712   -0.30265
  5 Pd    0.00785    0.01008    0.03501
  6 Au    0.04378    0.17066    0.14437
  7 Pd    0.06389    0.00895    0.15195
  8 Pd    0.01773   -0.05580    0.00357
  9 Pd    0.07785   -0.10307    0.02049
 10 Pd   -0.00490    0.00815   -0.17627
 11 Pd    0.09208   -0.03009   -0.04191
 12 Au   -0.07994    0.26615   -0.07885
 13 Pd    0.14596    0.00044   -0.02945
 14 Pd    0.00936   -0.03340    0.16760
 15 Pd    0.08691   -0.03131    0.02243
 16 Pd    0.02526   -0.13505    0.14207
 17 Pd   -0.02148   -0.01365    0.11476
 18 Au   -0.25733    0.00661    0.15501
 19 Pd    0.03766    0.12702    0.03067
 20 Pd    0.14954   -0.00076   -0.42172
 21 Pd   -0.11151    0.00740   -0.15237
 22 Pd   -0.05129    0.05519   -0.03984
 23 Pd   -0.02997    0.08657   -0.06563
 24 Au    0.33107    0.00275   -0.00007
 25 Pd   -0.05785   -0.02104    0.14027
 26 Pd    0.02409   -0.01512   -0.01897
 27 Pd   -0.02573    0.02484    0.06571
 28 Pd   -0.05472    0.00914   -0.00973
 29 Pd   -0.00944    0.04818    0.06701
 30 Pd   -0.10898   -0.00283   -0.00010
 31 Pd   -0.00173   -0.00381    0.00913
 32 Pd   -0.03992   -0.05745   -0.03368
 33 Pd   -0.02937   -0.08807    0.03251
 34 Pd   -0.09120    0.00029    0.00287
 35 Pd   -0.00098    0.04110   -0.02031
 36 Pd   -0.02389   -0.00201   -0.03323
 37 Au   -0.04901   -0.04651    0.06567
 38 Pd    0.01217   -0.01411    0.18935
 39 Pd    0.10702   -0.03453    0.02634
 40 Pd   -0.02217    0.02764    0.00888

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.010335   -0.001174    9.881307    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.028093    2.017806   10.000772    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000372    2.042227   11.994426    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.043663   -0.000341   11.993977    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.003752   -0.016566   14.026278    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.043652    2.025792   14.015229    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988716    2.017523   16.045372    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.014863    0.000544   16.068861    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993306   -0.022853   18.012027    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.033552    1.985196   18.050507    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987411    4.012282    9.979791    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.025651    6.003833   10.001376    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.999920    5.979381   11.983265    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.039331    4.010672   11.989906    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992932    4.023779   14.041333    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.019400    5.993400   14.012259    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986085    6.008552   16.042784    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.012653    4.009767   16.012844    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.951910    4.032946   18.128471    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997144    6.039878   18.051250    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.015686    4.010966   19.855829    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.971942    0.001763    9.995728    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.954690    2.034741    9.985038    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.982573    2.028050   11.988154    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.927495    0.000475   11.988675    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.976706    0.014332   14.029446    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.935765    2.035266   14.026816    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000871    2.003469   16.029587    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.960259    0.000366   16.040988    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996520    0.020342   18.018248    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.940606    1.994147   18.013440    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998554    4.009440   10.032706    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.957240    5.986643    9.986032    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.983020    5.994533   11.998089    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.943294    4.010469   11.998006    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998265    3.999165   13.984074    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.963820    5.984639   14.024515    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.997327    6.015759   16.033919    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.967090    4.009604   16.043760    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.005803    3.990584   18.049191    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982716    6.030308   18.013976    ( 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 12:06:15  -122.328946  -1.93
iter:   2 12:07:15  -166.453382  -1.20  -1.86
iter:   3 12:08:14  -122.551618  -1.79  -1.39
iter:   4 12:09:14  -118.047806  -2.28  -1.98
iter:   5 12:10:13  -117.503032  -2.92  -2.40
iter:   6 12:11:13  -117.485768  -3.78  -2.66
iter:   7 12:12:13  -117.394269c -3.57  -2.68
iter:   8 12:13:12  -117.388089c -4.48  -2.96
iter:   9 12:14:12  -117.379441c -4.27  -3.02
iter:  10 12:15:12  -117.377288c -4.36  -3.18
iter:  11 12:16:10  -117.375810c -5.16  -3.32
iter:  12 12:17:11  -117.376677c -5.24  -3.40
iter:  13 12:18:04  -117.380169c -5.03  -3.46
iter:  14 12:18:59  -117.375271c -5.60  -3.23
iter:  15 12:19:59  -117.375120c -5.72  -3.63
iter:  16 12:21:01  -117.374843c -5.71  -3.73
iter:  17 12:22:00  -117.374973c -5.80  -3.87
iter:  18 12:23:01  -117.374618c -6.30  -4.05c
iter:  19 12:24:02  -117.374436c -6.40  -4.08c
iter:  20 12:25:00  -117.374816c -6.53  -4.08c
iter:  21 12:25:57  -117.374496c -6.57  -4.10c
iter:  22 12:26:52  -117.374491c -7.05  -4.52c
iter:  23 12:27:51  -117.374505c -7.30  -4.58c
iter:  24 12:28:49  -117.374561c -7.62c -4.68c

Converged after 24 iterations.

Dipole moment: (-7.592109, 0.122927, 0.197459) |e|*Ang

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

Kinetic:       -192.906226
Potential:      +19.654850
External:        +0.000000
XC:             +60.100228
Entropy (-ST):   -2.243995
Local:           -3.101415
--------------------------
Free energy:   -118.496558
Extrapolated:  -117.374561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25664    1.31002
  0   307     -0.23920    1.22924
  0   308     -0.21640    1.11884
  0   309     -0.18981    0.98643

  1   306     -0.24077    1.23669
  1   307     -0.21078    1.09105
  1   308     -0.20367    1.05570
  1   309     -0.17762    0.92561


Fermi level: -0.19252

No gap

Forces in eV/Ang:
  0 Au    0.01024    0.01545   -0.09272
  1 Pd   -0.00903    0.01776   -0.03811
  2 Au   -0.00103    0.00145   -0.05055
  3 Pd   -0.05776    0.00011   -0.02880
  4 Au    0.02456    0.02047    0.09406
  5 Pd   -0.07572   -0.02478    0.04198
  6 Au    0.02836   -0.03767    0.05579
  7 Pd   -0.10401    0.01288   -0.03910
  8 Pd   -0.02694    0.00290   -0.00389
  9 Pd   -0.01172   -0.07907   -0.02981
 10 Pd    0.01378   -0.02197   -0.00421
 11 Pd    0.02391   -0.01779   -0.04080
 12 Au    0.00180   -0.00677   -0.06217
 13 Pd   -0.18841   -0.00316    0.00232
 14 Pd    0.00488    0.00407   -0.04341
 15 Pd   -0.05460    0.02228    0.02652
 16 Pd    0.03158    0.00617    0.00225
 17 Pd   -0.01760   -0.00091    0.16913
 18 Au   -0.20147   -0.02154    0.04670
 19 Pd    0.01865    0.08131   -0.02264
 20 Pd    0.13205    0.00378   -0.07049
 21 Pd   -0.00131   -0.00831   -0.03135
 22 Pd   -0.00618    0.00051   -0.01725
 23 Pd    0.05539   -0.13444    0.00959
 24 Au    0.00469    0.00274   -0.07719
 25 Pd    0.01997   -0.01669   -0.01483
 26 Pd    0.04229   -0.03053    0.01794
 27 Pd   -0.01375    0.05197   -0.00784
 28 Pd    0.07370    0.00965   -0.07455
 29 Pd    0.03745   -0.01006    0.11065
 30 Pd   -0.03439   -0.03970    0.04640
 31 Pd    0.01192    0.01354   -0.12075
 32 Pd   -0.03420   -0.00098   -0.01951
 33 Pd    0.05884    0.13415    0.01865
 34 Pd    0.13334   -0.00478    0.01800
 35 Pd    0.02826    0.01809    0.10761
 36 Pd    0.01300    0.02201    0.01395
 37 Au   -0.00340   -0.05893    0.04673
 38 Pd   -0.01987    0.00261    0.06518
 39 Pd    0.15127    0.01452   -0.06114
 40 Pd   -0.05693    0.06129    0.04503

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.013240    0.000271    9.859096    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.032275    2.021356    9.995529    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999177    2.037899   11.989842    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.037479   -0.000353   11.989625    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.006220   -0.014602   14.029585    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.039356    2.024870   14.020956    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.992935    2.018808   16.057217    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006912    0.002198   16.072431    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991249   -0.025651   18.010997    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.037212    1.972566   18.049923    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988703    4.010240    9.973282    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.032930    6.000236    9.996008    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.998877    5.982920   11.972940    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.026242    4.010328   11.988263    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994041    4.024277   14.043251    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.017675    5.993312   14.015786    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989975    6.005129   16.048642    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.011580    4.009232   16.033715    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.920976    4.032405   18.145239    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.000377    6.053609   18.051754    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.035336    4.011356   19.824874    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.966928    0.001193    9.988085    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.950659    2.038354    9.981068    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986534    2.017529   11.986220    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.932630    0.000875   11.979185    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.975718    0.013031   14.032856    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.937526    2.033756   14.029397    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998854    2.009545   16.031418    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.965105    0.001665   16.034525    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.000101    0.021992   18.031601    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.931027    1.988999   18.017808    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999747    4.010687   10.022365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.950687    5.982891    9.982052    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987399    6.005042   12.000403    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.952356    4.009934   11.999472    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.001209    4.001328   13.993141    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.963220    5.984653   14.026130    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.995556    6.008187   16.041913    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.964143    4.009423   16.057669    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.025295    3.989771   18.045306    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.976031    6.038610   18.018470    ( 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 12:30:16  -119.458344  -2.35
iter:   2 12:31:13  -143.606654  -1.57  -2.05
iter:   3 12:32:11  -119.917747  -2.14  -1.54
iter:   4 12:33:08  -117.577915  -2.62  -2.13
iter:   5 12:34:05  -117.431009  -3.36  -2.65
iter:   6 12:35:03  -117.444459c -4.12  -2.96
iter:   7 12:35:59  -117.413340c -4.55  -2.90
iter:   8 12:36:57  -117.413113c -4.65  -3.23
iter:   9 12:37:54  -117.409340c -4.75  -3.25
iter:  10 12:38:51  -117.407843c -5.28  -3.48
iter:  11 12:39:49  -117.407722c -5.82  -3.63
iter:  12 12:40:46  -117.407318c -5.53  -3.70
iter:  13 12:41:44  -117.407596c -5.98  -3.79
iter:  14 12:42:41  -117.407170c -6.41  -4.01c
iter:  15 12:43:39  -117.406900c -6.31  -3.98
iter:  16 12:44:38  -117.407075c -6.54  -4.11c
iter:  17 12:45:35  -117.406982c -6.82  -4.36c
iter:  18 12:46:33  -117.407025c -7.07  -4.50c
iter:  19 12:47:32  -117.406947c -7.16  -4.56c
iter:  20 12:48:28  -117.407021c -7.71c -4.57c

Converged after 20 iterations.

Dipole moment: (-7.445275, -0.046797, 0.189204) |e|*Ang

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

Kinetic:       -195.215404
Potential:      +21.508421
External:        +0.000000
XC:             +60.520917
Entropy (-ST):   -2.239225
Local:           -3.101342
--------------------------
Free energy:   -118.526633
Extrapolated:  -117.407021

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26293    1.31124
  0   307     -0.24522    1.22921
  0   308     -0.22140    1.11379
  0   309     -0.19661    0.99035

  1   306     -0.24756    1.24027
  1   307     -0.21733    1.09364
  1   308     -0.20955    1.05497
  1   309     -0.18359    0.92536


Fermi level: -0.19855

No gap

Forces in eV/Ang:
  0 Au    0.00709    0.00828   -0.04225
  1 Pd   -0.01685    0.01255   -0.01598
  2 Au    0.00548   -0.00061   -0.05037
  3 Pd   -0.03907   -0.00075   -0.02403
  4 Au   -0.00073   -0.00777    0.05642
  5 Pd   -0.03482    0.01146    0.00760
  6 Au   -0.02626    0.00191    0.01927
  7 Pd    0.00011   -0.01226   -0.05786
  8 Pd   -0.05018    0.00957    0.02790
  9 Pd   -0.02252   -0.02220   -0.00418
 10 Pd    0.00356   -0.01646    0.00071
 11 Pd    0.00429   -0.01090   -0.01864
 12 Au    0.00545    0.00722   -0.02690
 13 Pd   -0.03599   -0.00453    0.02084
 14 Pd   -0.00199    0.00054   -0.02221
 15 Pd   -0.04261    0.00153    0.00952
 16 Pd   -0.00507   -0.00532   -0.00590
 17 Pd   -0.05036    0.00180    0.11987
 18 Au   -0.04716   -0.01004    0.05696
 19 Pd   -0.01192    0.01678   -0.00547
 20 Pd    0.06151    0.00503   -0.00376
 21 Pd    0.01424   -0.00664   -0.01723
 22 Pd    0.00697   -0.00667   -0.01585
 23 Pd    0.00650   -0.01919    0.03698
 24 Au    0.00862   -0.00240   -0.04731
 25 Pd    0.01783   -0.01112   -0.01527
 26 Pd    0.04281   -0.01498    0.01354
 27 Pd   -0.00446   -0.02927   -0.02179
 28 Pd    0.01088   -0.00524   -0.02642
 29 Pd    0.03145   -0.02532    0.03468
 30 Pd   -0.00029   -0.07564    0.04777
 31 Pd    0.00202    0.00656   -0.01763
 32 Pd   -0.01233    0.00790   -0.01688
 33 Pd    0.01140    0.02431    0.01262
 34 Pd    0.04252   -0.00433    0.00960
 35 Pd   -0.01689   -0.00941    0.00836
 36 Pd    0.03791    0.02577    0.01272
 37 Au   -0.00087    0.06173   -0.00028
 38 Pd    0.04361   -0.00385   -0.03740
 39 Pd    0.09513    0.01160   -0.02017
 40 Pd   -0.04025    0.08822    0.04718

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.015918    0.001840    9.840870    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.033327    2.025010    9.991023    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999050    2.034183   11.981453    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.029582   -0.000477   11.984206    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.006703   -0.015185   14.035635    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.034475    2.027011   14.024376    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990884    2.021952   16.066300    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005940    0.001012   16.068382    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983572   -0.026448   18.014569    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.037130    1.963583   18.050229    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989537    4.007327    9.968635    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.037854    5.996793    9.991146    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.998721    5.987272   11.964201    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.020112    4.009553   11.990026    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994338    4.024473   14.043520    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.012684    5.992447   14.018581    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990653    6.001401   16.052084    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004097    4.009134   16.059090    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.900372    4.031487   18.163811    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.000163    6.062518   18.052345    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.052890    4.012212   19.804664    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.965334    0.000183    9.981207    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.949006    2.040009    9.976585    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987836    2.013246   11.989782    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.937936    0.000689   11.968816    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.976680    0.011154   14.033915    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.943307    2.031773   14.032416    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997317    2.007303   16.029954    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.966839    0.001406   16.029265    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005646    0.019942   18.041502    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.925491    1.975880   18.025952    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000370    4.011945   10.017704    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.945631    5.981336    9.977521    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989573    6.010085   12.003158    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.959096    4.009122   12.001153    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999564    4.000755   13.996080    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.967794    5.987511   14.028491    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.994231    6.014435   16.045624    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969393    4.008585   16.059502    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.046797    3.990214   18.042279    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.967775    6.054932   18.026692    ( 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 12:49:56  -118.040989  -2.53
iter:   2 12:50:55  -125.176936  -2.16  -2.32
iter:   3 12:51:53  -117.871234  -2.57  -1.83
iter:   4 12:52:50  -117.439734  -3.24  -2.43
iter:   5 12:53:49  -117.440170  -3.95  -3.07
iter:   6 12:54:46  -117.429826c -4.64  -3.02
iter:   7 12:55:43  -117.425379c -5.12  -3.25
iter:   8 12:56:43  -117.423495c -4.77  -3.40
iter:   9 12:57:40  -117.422865c -5.31  -3.62
iter:  10 12:58:38  -117.423830c -5.74  -3.73
iter:  11 12:59:37  -117.422850c -5.90  -3.73
iter:  12 13:00:34  -117.422734c -6.02  -3.88
iter:  13 13:01:31  -117.423248c -6.07  -3.95
iter:  14 13:02:29  -117.422569c -6.56  -3.99
iter:  15 13:03:25  -117.422578c -6.64  -4.13c
iter:  16 13:04:23  -117.422576c -6.82  -4.42c
iter:  17 13:05:21  -117.422680c -7.21  -4.59c
iter:  18 13:06:17  -117.422575c -7.62c -4.60c

Converged after 18 iterations.

Dipole moment: (-7.093643, 0.255758, 0.182817) |e|*Ang

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

Kinetic:       -197.790075
Potential:      +23.647235
External:        +0.000000
XC:             +60.945893
Entropy (-ST):   -2.235095
Local:           -3.108081
--------------------------
Free energy:   -118.540123
Extrapolated:  -117.422575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27126    1.32137
  0   307     -0.25130    1.22921
  0   308     -0.22803    1.11649
  0   309     -0.20215    0.98762

  1   306     -0.25483    1.24587
  1   307     -0.22351    1.09411
  1   308     -0.21356    1.04461
  1   309     -0.18953    0.92467


Fermi level: -0.20463

No gap

Forces in eV/Ang:
  0 Au    0.00504   -0.00222   -0.02674
  1 Pd    0.00097    0.00776   -0.01229
  2 Au    0.00559   -0.00235   -0.01065
  3 Pd    0.00512    0.00229   -0.01098
  4 Au   -0.00382    0.00675    0.00345
  5 Pd   -0.02381    0.01383    0.00262
  6 Au   -0.01956   -0.01316    0.00951
  7 Pd   -0.00361    0.00685   -0.01010
  8 Pd   -0.02280    0.01055    0.02083
  9 Pd   -0.00936   -0.00989    0.00438
 10 Pd   -0.00073    0.00192   -0.00459
 11 Pd   -0.00532   -0.00874   -0.01183
 12 Au    0.00634   -0.00611   -0.00943
 13 Pd    0.01757    0.00489    0.00697
 14 Pd    0.01005   -0.00470   -0.02502
 15 Pd   -0.01307   -0.02061    0.00248
 16 Pd   -0.02416    0.00242    0.02846
 17 Pd   -0.00125    0.01222    0.04537
 18 Au    0.00249    0.01039    0.04963
 19 Pd   -0.02246   -0.00129    0.00443
 20 Pd    0.02336    0.00360    0.03469
 21 Pd    0.01032    0.00393    0.00210
 22 Pd   -0.00231   -0.00417   -0.02016
 23 Pd   -0.00561    0.00655    0.01468
 24 Au   -0.00997    0.00426   -0.00708
 25 Pd    0.01010    0.00531   -0.05770
 26 Pd    0.01922   -0.00984   -0.01868
 27 Pd    0.00731   -0.01805   -0.00447
 28 Pd   -0.00043    0.00179    0.00284
 29 Pd   -0.01519   -0.01101    0.00894
 30 Pd    0.01684   -0.04977    0.02910
 31 Pd   -0.00019   -0.00570    0.02778
 32 Pd    0.00217    0.00289   -0.02164
 33 Pd   -0.00861   -0.01406    0.00773
 34 Pd   -0.00733    0.00217   -0.00069
 35 Pd   -0.01604    0.00739    0.01794
 36 Pd    0.01289    0.00394   -0.00899
 37 Au    0.00726   -0.00345   -0.03164
 38 Pd    0.00539    0.01918   -0.02865
 39 Pd    0.05211    0.00842   -0.02127
 40 Pd   -0.00451    0.03823    0.02835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.017838    0.002132    9.828411    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.034678    2.027708    9.987221    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999466    2.031536   11.977146    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.027020   -0.000192   11.980488    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.006493   -0.014096   14.037380    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.029355    2.029562   14.026537    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988169    2.021701   16.072200    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004450    0.001868   16.066834    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977962   -0.025755   18.018402    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.036573    1.957714   18.051012    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989811    4.006547    9.965274    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.039762    5.994008    9.987307    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.999239    5.988785   11.958813    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.019842    4.009982   11.991186    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.996021    4.023860   14.040885    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009533    5.989109   14.020230    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987967    5.999828   16.058312    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.001632    4.010726   16.075644    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.890204    4.032712   18.178961    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997435    6.066997   18.053381    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.064115    4.013013   19.798275    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.965317    0.000408    9.978135    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.947484    2.040580    9.971803    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987753    2.012008   11.992401    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.939514    0.001295   11.963649    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.978026    0.011188   14.026942    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.947836    2.029670   14.030936    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997595    2.004904   16.029359    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.967626    0.001770   16.027421    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005483    0.018199   18.047407    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.924681    1.964409   18.032910    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000659    4.011634   10.019177    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.943504    5.980588    9.972536    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989369    6.010475   12.005398    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.960691    4.009131   12.001701    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997170    4.001987   14.000413    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.970731    5.988793   14.028029    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.994511    6.014687   16.043421    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971300    4.010990   16.058299    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.063033    3.991272   18.038092    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.963896    6.066151   18.033609    ( 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 13:07:43  -117.617518  -2.93
iter:   2 13:08:40  -119.844472  -2.72  -2.58
iter:   3 13:09:37  -117.591786  -3.03  -2.05
iter:   4 13:10:33  -117.431751  -3.82  -2.66
iter:   5 13:11:31  -117.431519c -4.58  -3.39
iter:   6 13:12:27  -117.428769c -5.06  -3.37
iter:   7 13:13:26  -117.428431c -5.21  -3.62
iter:   8 13:14:24  -117.427725c -5.68  -3.70
iter:   9 13:15:22  -117.427597c -5.93  -3.85
iter:  10 13:16:18  -117.429234c -6.03  -3.94
iter:  11 13:17:10  -117.427710c -6.20  -3.74
iter:  12 13:18:09  -117.427722c -6.42  -4.15c
iter:  13 13:19:08  -117.427656c -6.84  -4.32c
iter:  14 13:20:08  -117.427544c -6.86  -4.45c
iter:  15 13:21:08  -117.427533c -7.09  -4.65c
iter:  16 13:22:07  -117.427471c -7.60c -4.74c

Converged after 16 iterations.

Dipole moment: (-6.877391, 0.130562, 0.179112) |e|*Ang

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

Kinetic:       -199.695811
Potential:      +25.239222
External:        +0.000000
XC:             +61.263756
Entropy (-ST):   -2.232972
Local:           -3.118152
--------------------------
Free energy:   -118.543956
Extrapolated:  -117.427471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27721    1.33336
  0   307     -0.25513    1.23193
  0   308     -0.23211    1.12052
  0   309     -0.20490    0.98506

  1   306     -0.25890    1.24967
  1   307     -0.22637    1.09214
  1   308     -0.21463    1.03372
  1   309     -0.19254    0.92341


Fermi level: -0.20789

No gap

Forces in eV/Ang:
  0 Au    0.00308   -0.00464   -0.00074
  1 Pd    0.00277    0.00157   -0.00038
  2 Au    0.00598    0.00744   -0.01498
  3 Pd    0.01194   -0.00253   -0.00580
  4 Au    0.00445   -0.01297   -0.01403
  5 Pd    0.00005    0.00907    0.00777
  6 Au   -0.01069    0.01939    0.00172
  7 Pd    0.00804   -0.00536   -0.00566
  8 Pd   -0.00038    0.00836    0.02143
  9 Pd   -0.00199    0.02158    0.01330
 10 Pd   -0.00320    0.00344    0.00476
 11 Pd   -0.00590   -0.00122   -0.00185
 12 Au    0.00172   -0.00203   -0.00093
 13 Pd    0.01846   -0.00241   -0.00298
 14 Pd    0.00420   -0.00459    0.00391
 15 Pd   -0.01202    0.00084    0.00533
 16 Pd   -0.01639    0.00610    0.00986
 17 Pd   -0.00368   -0.00485   -0.00007
 18 Au    0.01809    0.00435    0.02267
 19 Pd   -0.00936   -0.01401    0.00450
 20 Pd    0.01404   -0.00159    0.01770
 21 Pd    0.00417    0.00265    0.01352
 22 Pd   -0.00013   -0.00293   -0.00592
 23 Pd   -0.01015    0.02178    0.00253
 24 Au   -0.00319   -0.00668   -0.00803
 25 Pd   -0.01009    0.00577   -0.02000
 26 Pd   -0.00456    0.01148   -0.01292
 27 Pd    0.01353   -0.01200   -0.00620
 28 Pd   -0.02322   -0.00568    0.00070
 29 Pd   -0.03127   -0.01301   -0.01740
 30 Pd    0.02054   -0.01097    0.00807
 31 Pd    0.00209   -0.00665    0.03377
 32 Pd    0.00652    0.00341   -0.00542
 33 Pd   -0.00723   -0.01642   -0.00724
 34 Pd   -0.01613    0.00068   -0.00505
 35 Pd   -0.00086   -0.01440    0.00397
 36 Pd    0.01004   -0.00029   -0.01931
 37 Au    0.00090    0.02084   -0.01923
 38 Pd    0.02002   -0.00588   -0.01430
 39 Pd   -0.00412   -0.00076    0.00481
 40 Pd    0.00394    0.00329    0.01021

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.556    28.556   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    118.429   118.429   1.4% ||
Hamiltonian:                                16.262     0.111   0.0% |
 Atomic:                                     2.876     1.814   0.0% |
  XC Correction:                             1.062     1.062   0.0% |
 Calculate atomic Hamiltonians:              9.207     9.207   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 3.989     3.989   0.0% |
LCAO initialization:                        66.834     0.384   0.0% |
 LCAO eigensolver:                           6.264     0.002   0.0% |
  Calculate projections:                     0.047     0.047   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.405     0.405   0.0% |
  Potential matrix:                          5.717     5.717   0.1% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                              58.881    58.881   0.7% |
 Set positions (LCAO WFS):                   1.305     0.301   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.712     0.712   0.0% |
  ST tci:                                    0.228     0.228   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.491     0.491   0.0% |
Redistribute:                                0.051     0.051   0.0% |
SCF-cycle:                                7904.526   130.901   1.6% ||
 Davidson:                                6764.690  1303.336  15.9% |-----|
  Apply H:                                 655.330   638.547   7.8% |--|
   HMM T:                                   16.783    16.783   0.2% |
  Subspace diag:                          1133.332     0.048   0.0% |
   calc_h_matrix:                          826.977   171.031   2.1% ||
    Apply H:                               655.946   638.775   7.8% |--|
     HMM T:                                 17.171    17.171   0.2% |
   diagonalize:                             28.829    28.829   0.4% |
   rotate_psi:                             277.478   277.478   3.4% ||
  calc. matrices:                         2366.901  1070.778  13.1% |----|
   Apply H:                               1296.123  1263.005  15.5% |-----|
    HMM T:                                  33.118    33.118   0.4% |
  diagonalize:                             823.594   823.594  10.1% |---|
  rotate_psi:                              482.196   482.196   5.9% |-|
 Density:                                  643.633     0.011   0.0% |
  Atomic density matrices:                   1.987     1.987   0.0% |
  Mix:                                     254.965   254.965   3.1% ||
  Multipole moments:                         0.144     0.144   0.0% |
  Pseudo density:                          386.526   386.516   4.7% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              340.213     2.375   0.0% |
  Atomic:                                   42.853    18.934   0.2% |
   XC Correction:                           23.919    23.919   0.3% |
  Calculate atomic Hamiltonians:           204.979   204.979   2.5% ||
  Communicate:                               0.055     0.055   0.0% |
  Poisson:                                   1.500     1.500   0.0% |
  XC 3D grid:                               88.451    88.451   1.1% |
 Orthonormalize:                            25.089     0.004   0.0% |
  calc_s_matrix:                             3.585     3.585   0.0% |
  inverse-cholesky:                          0.851     0.851   0.0% |
  projections:                              14.354    14.354   0.2% |
  rotate_psi_s:                              6.295     6.295   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.706    36.706   0.4% |
-------------------------------------------------------------------
Total:                                              8171.857 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:22:27 2023
