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

User:   lacmarco@node040.cluster
Date:   Mon Mar 27 11:13:20 2023
Arch:   x86_64
Pid:    93726
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: 184.46 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        Au   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Au  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Au   |  
 |   Pd        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 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 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 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 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 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Au     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 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Au     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 11:15:02  -152.061496
iter:   2 11:15:36  -143.203180  -1.27  -1.21
iter:   3 11:16:30  -137.040619  -1.67  -1.27
iter:   4 11:17:36  -132.180508  -0.58  -1.30
iter:   5 11:18:24  -133.998787  -1.26  -1.59
iter:   6 11:19:18  -122.229765  -1.98  -1.64
iter:   7 11:20:12  -119.552762  -2.31  -1.84
iter:   8 11:21:07  -118.183847  -2.14  -1.90
iter:   9 11:22:01  -117.754603  -2.33  -1.98
iter:  10 11:22:56  -118.005911  -2.57  -2.08
iter:  11 11:23:50  -117.632543  -3.24  -2.11
iter:  12 11:24:45  -117.477542  -3.15  -2.19
iter:  13 11:25:40  -117.476885c -3.12  -2.31
iter:  14 11:26:34  -117.339545c -3.11  -2.40
iter:  15 11:27:29  -117.329790c -3.71  -2.65
iter:  16 11:28:24  -117.329224c -3.79  -2.72
iter:  17 11:29:18  -117.344911c -4.00  -2.80
iter:  18 11:30:12  -117.308528c -4.23  -2.74
iter:  19 11:31:06  -117.306948c -4.72  -2.93
iter:  20 11:32:00  -117.306587c -4.27  -2.96
iter:  21 11:32:54  -117.305571c -4.90  -3.04
iter:  22 11:33:49  -117.307081c -5.10  -3.11
iter:  23 11:34:44  -117.312352c -4.81  -3.18
iter:  24 11:35:39  -117.304617c -5.15  -3.17
iter:  25 11:36:35  -117.304287c -5.81  -3.65
iter:  26 11:37:30  -117.303937c -5.29  -3.80
iter:  27 11:38:26  -117.303981c -6.35  -4.10c
iter:  28 11:39:21  -117.303918c -6.89  -4.16c
iter:  29 11:40:14  -117.303957c -6.77  -4.21c
iter:  30 11:41:08  -117.303931c -6.85  -4.23c
iter:  31 11:42:05  -117.303943c -7.35  -4.28c
iter:  32 11:43:02  -117.303956c -7.21  -4.44c
iter:  33 11:43:58  -117.303945c -7.41c -4.64c

Converged after 33 iterations.

Dipole moment: (-3.331783, 0.083799, 0.209239) |e|*Ang

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

Kinetic:       -186.796703
Potential:      +14.170495
External:        +0.000000
XC:             +59.545079
Entropy (-ST):   -2.282003
Local:           -3.081815
--------------------------
Free energy:   -118.444947
Extrapolated:  -117.303945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25742    1.37711
  0   307     -0.24258    1.31175
  0   308     -0.21200    1.16795
  0   309     -0.18364    1.02777

  1   306     -0.21423    1.17878
  1   307     -0.19443    1.08157
  1   308     -0.16995    0.95936
  1   309     -0.16183    0.91889


Fermi level: -0.17808

No gap

Forces in eV/Ang:
  0 Pd    0.11898    0.12508   -0.02617
  1 Pd   -0.09033   -0.08456    0.18904
  2 Pd    0.11145    0.09401   -0.07176
  3 Pd   -0.00224    0.23618   -0.05157
  4 Pd    0.13061    0.14298    0.26765
  5 Pd   -0.12533    0.03254   -0.16191
  6 Pd    0.25080   -0.15179   -0.08333
  7 Pd   -0.12447   -0.13100    0.15703
  8 Pd    0.09486   -0.06885   -0.18515
  9 Pd   -0.24485   -0.06340    0.21281
 10 Pd   -0.00270   -0.12747    0.10251
 11 Pd   -0.08229    0.07120   -0.07343
 12 Au    0.16244   -0.15744   -0.12858
 13 Pd   -0.17228   -0.21627    0.00272
 14 Pd    0.11494   -0.12363    0.00048
 15 Pd    0.00744   -0.05236    0.30388
 16 Pd    0.10127    0.15189    0.07787
 17 Pd   -0.29136    0.13447   -0.15650
 18 Pd    0.23548    0.06287    0.25320
 19 Pd   -0.11738    0.07871    0.05976
 20 Pd   -0.04241   -0.00223   -1.03666
 21 Pd   -0.12585    0.12310   -0.02985
 22 Pd    0.08574    0.04516    0.05209
 23 Pd   -0.10477   -0.05160    0.01211
 24 Au    0.01115    0.33463   -0.14265
 25 Pd   -0.13126    0.00184    0.12545
 26 Pd    0.12455    0.01106   -0.15973
 27 Au   -0.36241   -0.40449   -0.28655
 28 Pd    0.12226   -0.27974   -0.04302
 29 Pd   -0.09256   -0.20439   -0.04709
 30 Au    0.32668   -0.32040    0.66920
 31 Au    0.00886   -0.16888   -0.47510
 32 Pd    0.07355   -0.05055   -0.20540
 33 Au   -0.15995    0.05084    0.05604
 34 Pd    0.16999   -0.23032    0.01745
 35 Pd   -0.12343    0.00049   -0.15739
 36 Pd   -0.00220   -0.00857    0.28619
 37 Pd   -0.10198    0.30489   -0.03322
 38 Au    0.35490    0.39745   -0.17850
 39 Au   -0.19583    0.28822    0.96411
 40 Pd    0.10173    0.20973   -0.08130

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000107    0.012508    9.997383    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984624    1.996992   10.018904    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999354    2.014848   11.998272    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993432    0.023618   12.000291    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001270    0.014298   14.037659    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981124    2.008702   13.994704    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.013289    1.990269   16.008009    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981209   -0.013100   16.032045    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997695   -0.006885   18.003274    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.969172    1.999107   18.043070    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987939    3.998148   10.010251    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985428    6.023462    9.992657    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.004453    6.000598   11.992589    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976428    3.989268   12.005720    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.999703    3.998531   14.010943    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994401    6.011106   14.041283    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998336    6.031531   16.024129    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.964521    4.024341   16.000692    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.011757    4.017182   18.047110    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981919    6.024214   18.027766    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.989416    4.010672   19.923571    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986519    0.012310    9.997015    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991336    2.009963   10.005209    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988627    2.000288   12.006659    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.983877    0.033463   11.991183    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985978    0.000184   14.023440    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995216    2.006553   13.994921    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.962863    1.964998   15.987687    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994988   -0.027974   16.012040    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.989848   -0.020439   18.017080    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.015430    1.973408   18.088710    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999990    3.994006    9.952490    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.990117    6.011287    9.979460    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.983109    6.021426   12.011052    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.999761    3.987863   12.007193    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986761    4.010944   13.995156    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982542    6.015486   14.039514    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988906    6.046831   16.013020    ( 0.0000,  0.0000,  0.0000)
  38 Au     1.018252    4.050640   15.998493    ( 0.0000,  0.0000,  0.0000)
  39 Au     6.979521    4.039716   18.118200    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.992935    6.037315   18.013660    ( 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 11:45:28  -121.267808  -1.43
iter:   2 11:46:25  -123.428330  -1.88  -1.95
iter:   3 11:47:22  -123.202981  -1.99  -1.87
iter:   4 11:48:22  -118.091854  -2.67  -1.87
iter:   5 11:49:21  -117.840829  -2.89  -2.35
iter:   6 11:50:20  -117.671170  -3.35  -2.43
iter:   7 11:51:20  -117.605922c -3.17  -2.61
iter:   8 11:52:20  -117.642810c -3.69  -2.79
iter:   9 11:53:20  -117.588845c -4.29  -2.71
iter:  10 11:54:21  -117.583041c -4.50  -3.00
iter:  11 11:55:22  -117.581316c -4.44  -3.09
iter:  12 11:56:23  -117.582373c -4.72  -3.22
iter:  13 11:57:23  -117.580744c -5.09  -3.31
iter:  14 11:58:23  -117.580438c -5.06  -3.50
iter:  15 11:59:24  -117.580130c -5.37  -3.70
iter:  16 12:00:26  -117.579914c -5.78  -3.85
iter:  17 12:01:26  -117.580363c -5.96  -3.88
iter:  18 12:02:23  -117.579571c -6.19  -3.81
iter:  19 12:03:25  -117.579558c -6.48  -4.11c
iter:  20 12:04:25  -117.579510c -6.90  -4.19c
iter:  21 12:05:26  -117.579549c -6.90  -4.26c
iter:  22 12:06:26  -117.579619c -6.89  -4.31c
iter:  23 12:07:27  -117.579680c -7.11  -4.45c
iter:  24 12:08:27  -117.579706c -7.24  -4.58c
iter:  25 12:09:28  -117.579742c -7.37  -4.68c
iter:  26 12:10:27  -117.579664c -7.66c -4.51c

Converged after 26 iterations.

Dipole moment: (-3.211634, -1.179674, 0.199114) |e|*Ang

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

Kinetic:       -193.898178
Potential:      +20.143718
External:        +0.000000
XC:             +60.428715
Entropy (-ST):   -2.287474
Local:           -3.110181
--------------------------
Free energy:   -118.723401
Extrapolated:  -117.579664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26871    1.38713
  0   307     -0.24853    1.29820
  0   308     -0.21942    1.16057
  0   309     -0.18713    1.00053

  1   306     -0.22271    1.17656
  1   307     -0.20565    1.09284
  1   308     -0.17889    0.95938
  1   309     -0.16267    0.87885


Fermi level: -0.18702

No gap

Forces in eV/Ang:
  0 Pd    0.05790    0.04812   -0.03248
  1 Pd   -0.03779   -0.02368    0.01585
  2 Pd    0.02852   -0.03937   -0.00417
  3 Pd   -0.05373   -0.01171    0.05140
  4 Pd    0.02993   -0.02992   -0.06437
  5 Pd   -0.05482   -0.00634   -0.07481
  6 Pd   -0.04573    0.01206    0.07125
  7 Pd   -0.07228   -0.05616    0.10437
  8 Pd    0.06808   -0.04473   -0.01142
  9 Pd   -0.05452   -0.12965   -0.00156
 10 Pd    0.00492   -0.08418   -0.03616
 11 Pd    0.00789    0.01020   -0.05419
 12 Au   -0.04101    0.11130    0.07410
 13 Pd    0.06979   -0.00736   -0.08349
 14 Pd    0.04091   -0.00364   -0.04713
 15 Pd   -0.04880    0.01623    0.01534
 16 Pd    0.09924    0.04657    0.03542
 17 Pd    0.07104   -0.00390    0.08789
 18 Pd   -0.10740    0.00363    0.00348
 19 Pd   -0.07321    0.17142   -0.01734
 20 Pd   -0.20766    0.00178   -0.27135
 21 Pd   -0.06517    0.04391   -0.03245
 22 Pd    0.04214    0.05289   -0.05275
 23 Pd   -0.03683    0.06134   -0.01601
 24 Au    0.06457   -0.12038    0.00202
 25 Pd   -0.02540   -0.05544   -0.09594
 26 Pd    0.00581    0.02814    0.09613
 27 Au    0.13378    0.23981    0.25180
 28 Pd    0.02055    0.10519    0.01986
 29 Pd   -0.02846   -0.04358    0.01085
 30 Au    0.00595    0.00763    0.08584
 31 Au   -0.00759   -0.03243   -0.18644
 32 Pd   -0.00204   -0.02213   -0.00782
 33 Au    0.02800   -0.04308   -0.08222
 34 Pd   -0.05810    0.03388   -0.01272
 35 Pd   -0.00408   -0.03642    0.02526
 36 Pd    0.03715    0.10829   -0.18172
 37 Pd   -0.05663   -0.10255    0.10303
 38 Au   -0.17210   -0.24683    0.32663
 39 Au    0.40631   -0.02130   -0.02865
 40 Pd    0.03986    0.06059   -0.01057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007597    0.019158    9.993839    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979530    1.993346   10.023492    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003900    2.012592   11.996707    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.988236    0.026324   12.004391    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006263    0.013744   14.035820    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.973827    2.008620   13.984895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.012965    1.988965   16.013499    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.972250   -0.020618   16.044614    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.005772   -0.012297   17.999175    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.959965    1.985628   18.046372    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988367    3.987997   10.008442    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984851    6.025597    9.986262    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.003149    6.008732   11.997619    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980335    3.985053   11.997747    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005496    3.996177   14.006426    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989835    6.011815   14.047684    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.009508    6.038466   16.028793    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.966617    4.026148   16.006593    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.005263    4.018550   18.051551    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972985    6.041951   18.027070    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.968787    4.010807   19.880700    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.978220    0.018523    9.993415    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.996773    2.015774   10.000989    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.983392    2.005341   12.005318    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.990258    0.027331   11.989062    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981409   -0.005111   14.016262    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997794    2.009435   14.001561    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.969831    1.981466   16.007218    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998945   -0.022411   16.013250    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.985614   -0.027938   18.017358    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.021301    1.968944   18.107807    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999405    3.988153    9.926881    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991114    6.008342    9.975377    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.983203    6.018114   12.004065    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.996939    3.987380   12.006255    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984367    4.007454   13.995029    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.986073    6.025745   14.026706    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.981814    6.041928   16.022375    ( 0.0000,  0.0000,  0.0000)
  38 Au     1.007483    4.033384   16.026963    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.015361    4.042345   18.131087    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.998412    6.046535   18.011327    ( 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 12:11:58  -119.599022  -2.26
iter:   2 12:12:58  -140.659074  -1.60  -2.06
iter:   3 12:13:59  -119.931254  -2.11  -1.57
iter:   4 12:15:00  -117.861146  -2.64  -2.13
iter:   5 12:15:59  -117.674802  -3.27  -2.60
iter:   6 12:16:57  -117.683559c -4.12  -2.88
iter:   7 12:17:55  -117.648999c -4.44  -2.85
iter:   8 12:18:53  -117.644048c -4.46  -3.15
iter:   9 12:19:56  -117.642323c -4.63  -3.27
iter:  10 12:20:56  -117.640892c -5.24  -3.42
iter:  11 12:21:56  -117.640916c -5.65  -3.53
iter:  12 12:22:56  -117.640806c -5.38  -3.59
iter:  13 12:23:56  -117.640864c -5.78  -3.67
iter:  14 12:24:57  -117.640937c -6.14  -3.87
iter:  15 12:25:56  -117.640641c -6.08  -3.86
iter:  16 12:26:56  -117.640544c -6.15  -3.96
iter:  17 12:27:56  -117.640412c -6.69  -4.20c
iter:  18 12:28:56  -117.640391c -6.63  -4.23c
iter:  19 12:29:56  -117.640300c -7.05  -4.27c
iter:  20 12:30:57  -117.640315c -7.33  -4.43c
iter:  21 12:31:58  -117.640344c -7.02  -4.46c
iter:  22 12:32:59  -117.640319c -7.57c -4.65c

Converged after 22 iterations.

Dipole moment: (-2.837263, -0.646039, 0.190019) |e|*Ang

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

Kinetic:       -196.260947
Potential:      +22.062185
External:        +0.000000
XC:             +60.793645
Entropy (-ST):   -2.285073
Local:           -3.092666
--------------------------
Free energy:   -118.782856
Extrapolated:  -117.640319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27137    1.37767
  0   307     -0.25105    1.28739
  0   308     -0.22404    1.15931
  0   309     -0.19191    1.00002

  1   306     -0.22838    1.18040
  1   307     -0.21096    1.09500
  1   308     -0.18221    0.95157
  1   309     -0.16669    0.87459


Fermi level: -0.19191

No gap

Forces in eV/Ang:
  0 Pd    0.02407    0.01230   -0.03705
  1 Pd   -0.00607   -0.00674   -0.03153
  2 Pd   -0.05835   -0.01551    0.01358
  3 Pd    0.01015   -0.06765    0.02013
  4 Pd   -0.00071    0.00694   -0.01923
  5 Pd    0.04517   -0.02043    0.07988
  6 Pd   -0.02393    0.03992    0.03299
  7 Pd    0.08482    0.08934   -0.03924
  8 Pd   -0.01914   -0.00172    0.06652
  9 Pd    0.00966   -0.06177   -0.03765
 10 Pd    0.00721   -0.01316   -0.00450
 11 Pd   -0.00623   -0.00571   -0.01294
 12 Au    0.01823   -0.00388   -0.02365
 13 Pd    0.04926    0.07769   -0.07661
 14 Pd   -0.05710    0.03378    0.04722
 15 Pd    0.01224   -0.01074   -0.04151
 16 Pd   -0.08587   -0.09220   -0.03939
 17 Pd    0.05558   -0.04224    0.11939
 18 Pd   -0.13020    0.01169   -0.07673
 19 Pd    0.01378    0.02568    0.02237
 20 Pd   -0.09757    0.01771   -0.13920
 21 Pd   -0.02567    0.03389    0.00912
 22 Pd    0.01327    0.00858   -0.00990
 23 Pd    0.04918    0.01379   -0.02614
 24 Au   -0.02205    0.00583   -0.03969
 25 Pd   -0.02056    0.04042    0.03654
 26 Pd   -0.01950    0.00259    0.03895
 27 Au   -0.00718    0.03068    0.10637
 28 Pd   -0.04322    0.06342   -0.00287
 29 Pd    0.00873   -0.00297    0.00819
 30 Au    0.03009   -0.07729    0.09995
 31 Au   -0.00877   -0.01165   -0.11269
 32 Pd    0.00411   -0.02117    0.00256
 33 Au   -0.01260   -0.05224   -0.09007
 34 Pd   -0.04262    0.02424   -0.01774
 35 Pd    0.02610    0.00948    0.04219
 36 Pd    0.00552   -0.05397    0.04429
 37 Pd    0.02924   -0.06404    0.02107
 38 Au   -0.00698   -0.01206    0.04160
 39 Au    0.15959    0.00400    0.02638
 40 Pd    0.05677    0.08484   -0.01118

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.014334    0.024064    9.987488    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.976231    1.990579   10.022216    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998767    2.010132   11.997472    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.987420    0.019852   12.008405    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008843    0.015113   14.033897    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976072    2.006110   13.990416    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.010972    1.992843   16.019584    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978939   -0.012791   16.045436    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007054   -0.015059   18.005184    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.956266    1.971861   18.043899    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989459    3.981543   10.007626    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.983409    6.026076    9.981630    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005765    6.010772   11.995986    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987439    3.992305   11.984629    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001048    3.998972   14.010681    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989592    6.010462   14.046420    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003472    6.030135   16.025990    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.973217    4.022090   16.023635    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986971    4.020923   18.044697    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.970552    6.052870   18.029966    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.947592    4.013137   19.840218    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.970914    0.026027    9.992980    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.001118    2.019468    9.998248    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987093    2.008925   12.001458    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.990065    0.027223   11.982380    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.976255   -0.002041   14.018668    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996936    2.010996   14.008510    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.969970    1.990151   16.027493    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995577   -0.013330   16.013162    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.984564   -0.032374   18.018298    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.029171    1.955588   18.131750    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.998078    3.983441    9.899592    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.992410    6.004164    9.973041    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.980834    6.010274   11.989872    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.991122    3.989186   12.003669    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986157    4.007260   13.999651    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.988212    6.022916   14.028605    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.982201    6.033160   16.028740    ( 0.0000,  0.0000,  0.0000)
  38 Au     1.003933    4.026747   16.043048    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.049586    4.045341   18.144450    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.008465    6.062261   18.008537    ( 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 12:34:34  -119.352396  -2.34
iter:   2 12:35:39  -138.676155  -1.65  -2.09
iter:   3 12:36:43  -119.778614  -2.19  -1.59
iter:   4 12:37:46  -117.883176  -2.70  -2.16
iter:   5 12:38:49  -117.700535  -3.39  -2.61
iter:   6 12:39:52  -117.720743c -4.13  -2.98
iter:   7 12:40:57  -117.682023c -4.49  -2.85
iter:   8 12:42:00  -117.675543c -4.45  -3.16
iter:   9 12:43:02  -117.674740c -4.90  -3.34
iter:  10 12:44:02  -117.673627c -5.46  -3.45
iter:  11 12:45:05  -117.673344c -5.64  -3.56
iter:  12 12:46:07  -117.673193c -5.38  -3.67
iter:  13 12:47:08  -117.673078c -6.02  -3.70
iter:  14 12:48:09  -117.673120c -6.29  -3.93
iter:  15 12:49:10  -117.672978c -6.15  -3.87
iter:  16 12:50:13  -117.672954c -6.34  -4.01c
iter:  17 12:51:16  -117.672867c -6.78  -4.22c
iter:  18 12:52:18  -117.672840c -6.57  -4.25c
iter:  19 12:53:19  -117.672719c -7.17  -4.31c
iter:  20 12:54:21  -117.672739c -7.55c -4.46c

Converged after 20 iterations.

Dipole moment: (-2.431289, -1.567068, 0.180340) |e|*Ang

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

Kinetic:       -197.914956
Potential:      +23.344591
External:        +0.000000
XC:             +61.115369
Entropy (-ST):   -2.281180
Local:           -3.077153
--------------------------
Free energy:   -118.813329
Extrapolated:  -117.672739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27539    1.36818
  0   307     -0.25416    1.27305
  0   308     -0.22987    1.15737
  0   309     -0.19918    1.00526

  1   306     -0.23482    1.18140
  1   307     -0.21901    1.10400
  1   308     -0.18758    0.94727
  1   309     -0.17408    0.88034


Fermi level: -0.19813

No gap

Forces in eV/Ang:
  0 Pd   -0.00277   -0.01090   -0.01064
  1 Pd    0.00123    0.00143   -0.01100
  2 Pd    0.00189    0.02422    0.04114
  3 Pd    0.02816   -0.00700   -0.00181
  4 Pd   -0.02877    0.00233    0.01791
  5 Pd    0.02910    0.05324    0.02991
  6 Pd   -0.01734   -0.00319    0.00697
  7 Pd    0.00562   -0.00602   -0.04931
  8 Pd    0.00175   -0.01335    0.01845
  9 Pd    0.01505   -0.00265   -0.00598
 10 Pd    0.00219    0.01227    0.00468
 11 Pd   -0.01168    0.00227   -0.03328
 12 Au   -0.02067   -0.03019   -0.03301
 13 Pd   -0.00306   -0.01186    0.00853
 14 Pd    0.00524   -0.00462    0.01648
 15 Pd    0.02816   -0.03471    0.00706
 16 Pd   -0.00590    0.01007   -0.02953
 17 Pd    0.01775    0.00152    0.07195
 18 Pd   -0.09580    0.00994   -0.06201
 19 Pd    0.02032   -0.01158   -0.03495
 20 Pd   -0.01329    0.00623   -0.02006
 21 Pd   -0.00397    0.01140    0.01177
 22 Pd   -0.00093   -0.00695   -0.01265
 23 Pd    0.01117    0.01001   -0.00869
 24 Au   -0.04617   -0.01763    0.00179
 25 Pd    0.03733    0.00573    0.01494
 26 Pd   -0.03026   -0.01103   -0.00035
 27 Au    0.01800   -0.01372    0.02773
 28 Pd   -0.01912    0.02103   -0.01417
 29 Pd    0.01961   -0.00333    0.02674
 30 Au    0.01867   -0.07694    0.07542
 31 Au   -0.00132   -0.01159   -0.06355
 32 Pd    0.00995   -0.00648    0.00274
 33 Au    0.03347    0.00689   -0.01058
 34 Pd   -0.00989    0.01722   -0.01513
 35 Pd    0.00070    0.00763    0.02336
 36 Pd   -0.04300   -0.01470    0.02188
 37 Pd    0.01962   -0.00316   -0.00537
 38 Au    0.00203    0.01032   -0.05926
 39 Au    0.00667    0.01448    0.07496
 40 Pd    0.03649    0.07056    0.01228

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.017169    0.025145    9.983658    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974572    1.989348   10.021210    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998403    2.012331   12.002947    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990079    0.017613   12.009990    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006577    0.015734   14.035496    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979324    2.012579   13.994247    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.008061    1.993243   16.023168    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979975   -0.012756   16.041241    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.009075   -0.018587   18.008600    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.955615    1.965296   18.043013    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990133    3.979601   10.007729    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981318    6.026900    9.974720    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.003505    6.008669   11.991941    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.989664    3.991956   11.980726    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001546    3.998697   14.013299    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992524    6.005520   14.048187    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002964    6.030407   16.022056    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977772    4.021501   16.039096    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967853    4.023174   18.035242    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.971031    6.057470   18.025948    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.936273    4.014650   19.818561    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.966869    0.030763    9.993812    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.003168    2.020585    9.995048    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988699    2.012151   11.998977    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.984905    0.023796   11.980366    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979031   -0.001339   14.020117    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.993088    2.010449   14.011538    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.973599    1.993542   16.040260    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992771   -0.007033   16.011433    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.986160   -0.035405   18.022207    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.034961    1.940660   18.152042    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.997430    3.979514    9.878858    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.994299    6.001601    9.972013    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.984679    6.008445   11.983275    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.987698    3.991890   12.000746    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986313    4.007624   14.004044    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983628    6.021939   14.029888    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.983696    6.029477   16.031423    ( 0.0000,  0.0000,  0.0000)
  38 Au     1.001387    4.023329   16.044499    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.066272    4.048634   18.160689    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.017163    6.077806   18.008994    ( 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 12:55:57  -117.972477  -2.76
iter:   2 12:56:58  -122.148501  -2.46  -2.48
iter:   3 12:58:02  -117.864931  -2.88  -1.93
iter:   4 12:59:04  -117.693828  -3.59  -2.64
iter:   5 13:00:07  -117.692040c -4.34  -3.22
iter:   6 13:01:10  -117.687757c -4.81  -3.25
iter:   7 13:02:12  -117.687302c -5.01  -3.48
iter:   8 13:03:14  -117.685944c -5.40  -3.51
iter:   9 13:04:17  -117.685591c -5.70  -3.71
iter:  10 13:05:19  -117.686447c -5.88  -3.86
iter:  11 13:06:21  -117.685735c -5.96  -3.78
iter:  12 13:07:22  -117.685803c -6.30  -3.93
iter:  13 13:08:21  -117.685753c -6.55  -4.10c
iter:  14 13:09:19  -117.685653c -6.73  -4.24c
iter:  15 13:10:22  -117.685664c -6.63  -4.29c
iter:  16 13:11:25  -117.685567c -7.14  -4.40c
iter:  17 13:12:28  -117.685609c -7.37  -4.57c
iter:  18 13:13:29  -117.685541c -7.69c -4.53c

Converged after 18 iterations.

Dipole moment: (-2.186070, -1.629942, 0.175047) |e|*Ang

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

Kinetic:       -199.574251
Potential:      +24.724271
External:        +0.000000
XC:             +61.397374
Entropy (-ST):   -2.278098
Local:           -3.093886
--------------------------
Free energy:   -118.824590
Extrapolated:  -117.685541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27895    1.36252
  0   307     -0.25840    1.27016
  0   308     -0.23484    1.15790
  0   309     -0.20444    1.00721

  1   306     -0.23953    1.18067
  1   307     -0.22499    1.10953
  1   308     -0.19170    0.94358
  1   309     -0.17936    0.88239


Fermi level: -0.20299

No gap

Forces in eV/Ang:
  0 Pd   -0.01776   -0.00642    0.01473
  1 Pd   -0.00094    0.00850   -0.00756
  2 Pd   -0.00869   -0.00376    0.01838
  3 Pd    0.00529    0.00162    0.01386
  4 Pd   -0.01170   -0.00011   -0.01189
  5 Pd    0.02890    0.01784    0.03078
  6 Pd   -0.00884   -0.01251   -0.00373
  7 Pd    0.01549    0.00686   -0.04013
  8 Pd    0.02016   -0.00261    0.00329
  9 Pd    0.00886    0.01406   -0.00142
 10 Pd    0.00220    0.00684   -0.00521
 11 Pd    0.00257   -0.00734   -0.01554
 12 Au    0.00466   -0.01193    0.00658
 13 Pd    0.00869    0.00601    0.00573
 14 Pd   -0.00048    0.00586    0.01536
 15 Pd    0.01769   -0.02145   -0.01227
 16 Pd   -0.01466    0.01219   -0.03395
 17 Pd    0.00158   -0.00059    0.03497
 18 Pd   -0.03941    0.00184   -0.01931
 19 Pd    0.01933   -0.03013   -0.03065
 20 Pd   -0.00716    0.00447    0.02099
 21 Pd    0.00432    0.00042   -0.00749
 22 Pd    0.00114   -0.01429    0.00036
 23 Pd    0.00124    0.01530   -0.00505
 24 Au    0.00605    0.02135    0.00053
 25 Pd    0.00401    0.01360    0.01591
 26 Pd   -0.01723    0.00197   -0.02712
 27 Au    0.00417   -0.03034    0.00165
 28 Pd   -0.00410   -0.00275   -0.00218
 29 Pd    0.01023    0.00016    0.02119
 30 Au   -0.00437   -0.03853    0.04231
 31 Au   -0.00570    0.00196   -0.01586
 32 Pd    0.00093   -0.00372   -0.02388
 33 Au   -0.01589   -0.01612   -0.00192
 34 Pd   -0.00389   -0.01056   -0.00589
 35 Pd   -0.00280    0.00226    0.00263
 36 Pd   -0.01293   -0.01578    0.01638
 37 Pd    0.02605    0.01486    0.00609
 38 Au   -0.00637    0.02821   -0.05132
 39 Au   -0.00223    0.01305    0.04878
 40 Pd    0.00249    0.02235    0.00076

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.016323    0.025242    9.984048    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.973406    1.989840   10.019964    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997129    2.012009   12.007254    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991110    0.016860   12.013123    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004620    0.015719   14.033647    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.984036    2.016989   13.999339    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.005448    1.991779   16.024626    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982080   -0.012010   16.035222    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.013347   -0.020603   18.010199    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.955954    1.963511   18.042486    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990748    3.978894   10.006657    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981045    6.026227    9.969628    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.003253    6.007398   11.992263    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992509    3.992880   11.979034    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001874    3.999505   14.016048    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995508    6.000986   14.047134    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001419    6.032411   16.016181    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980253    4.021075   16.050373    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954602    4.024279   18.029387    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.973145    6.056614   18.020248    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.928918    4.015870   19.810438    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.965302    0.033032    9.992642    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.004566    2.019523    9.993522    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989135    2.016071   11.997181    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.984819    0.024790   11.979532    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979968    0.000442   14.022084    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.989472    2.010904   14.009684    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.976488    1.992704   16.047544    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.991417   -0.004218   16.010762    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.987787   -0.036966   18.026601    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.036572    1.929949   18.166370    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.996281    3.978046    9.867191    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.995067    5.999882    9.968005    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.983672    6.004833   11.979635    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985348    3.991513   11.998778    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985951    4.007707   14.006148    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.980796    6.020273   14.031079    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987373    6.029262   16.034360    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.998002    4.023864   16.041226    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.076263    4.051536   18.173280    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.021000    6.087075   18.009006    ( 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 13:15:02  -117.763521  -3.12
iter:   2 13:16:02  -119.075119  -3.07  -2.79
iter:   3 13:16:59  -117.705901  -3.43  -2.15
iter:   4 13:17:58  -117.694465  -4.34  -3.16
iter:   5 13:19:01  -117.692597c -5.15  -3.40
iter:   6 13:20:01  -117.691327c -5.21  -3.53
iter:   7 13:21:04  -117.690702c -5.45  -3.67
iter:   8 13:22:07  -117.690840c -5.83  -3.82
iter:   9 13:23:09  -117.690842c -5.96  -3.89
iter:  10 13:24:10  -117.690661c -6.13  -3.68
iter:  11 13:25:12  -117.690689c -6.21  -4.12c
iter:  12 13:26:23  -117.690651c -6.77  -4.26c
iter:  13 13:27:23  -117.690614c -6.93  -4.28c
iter:  14 13:28:21  -117.690530c -6.89  -4.40c
iter:  15 13:29:16  -117.690677c -6.91  -4.57c
iter:  16 13:30:17  -117.690495c -7.53c -4.33c

Converged after 16 iterations.

Dipole moment: (-2.082041, -1.834302, 0.172488) |e|*Ang

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

Kinetic:       -200.830440
Potential:      +25.771297
External:        +0.000000
XC:             +61.605482
Entropy (-ST):   -2.275957
Local:           -3.098855
--------------------------
Free energy:   -118.828473
Extrapolated:  -117.690495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28169    1.36139
  0   307     -0.26121    1.26927
  0   308     -0.23826    1.15998
  0   309     -0.20815    1.01080

  1   306     -0.24201    1.17816
  1   307     -0.22807    1.10997
  1   308     -0.19437    0.94194
  1   309     -0.18224    0.88181


Fermi level: -0.20599

No gap

Forces in eV/Ang:
  0 Pd   -0.00672   -0.00614    0.01903
  1 Pd   -0.00573    0.00289    0.00293
  2 Pd    0.01643    0.01168    0.00160
  3 Pd    0.00366    0.01090    0.00005
  4 Pd    0.00478    0.00725   -0.00502
  5 Pd    0.00084    0.00570    0.01031
  6 Pd   -0.00944   -0.00551   -0.00882
  7 Pd    0.00586   -0.00147   -0.01160
  8 Pd    0.02562   -0.00015   -0.00875
  9 Pd    0.00379    0.01830    0.00371
 10 Pd    0.00099    0.00206    0.00103
 11 Pd   -0.00060   -0.00187   -0.00066
 12 Au    0.00693   -0.01038    0.00021
 13 Pd   -0.01359   -0.00957    0.00326
 14 Pd    0.00581   -0.00856    0.00578
 15 Pd    0.01041   -0.00475    0.00630
 16 Pd   -0.00240    0.00911   -0.01199
 17 Pd   -0.00360   -0.00225   -0.00206
 18 Pd   -0.00425   -0.00356    0.00626
 19 Pd    0.00738   -0.02368   -0.01900
 20 Pd   -0.00744    0.00338    0.02026
 21 Pd    0.00599   -0.00673   -0.00075
 22 Pd   -0.00216   -0.00487    0.00079
 23 Pd   -0.00776   -0.00195   -0.00977
 24 Au   -0.01305   -0.00224   -0.00232
 25 Pd    0.00301   -0.00165   -0.00814
 26 Pd   -0.00357    0.00694   -0.01336
 27 Au    0.00597   -0.01068    0.00096
 28 Pd    0.00937   -0.00548   -0.00049
 29 Pd   -0.00711    0.00094    0.01697
 30 Au   -0.00805   -0.00542    0.01274
 31 Au   -0.00025    0.00265    0.00376
 32 Pd   -0.00415    0.00132   -0.01236
 33 Au   -0.00050    0.01055   -0.00381
 34 Pd    0.00724   -0.00588   -0.00998
 35 Pd   -0.00465   -0.00206    0.00166
 36 Pd   -0.00991    0.00431   -0.01100
 37 Pd    0.00711    0.01822   -0.00117
 38 Au   -0.00466    0.00749   -0.01308
 39 Au   -0.00324    0.00162    0.02612
 40 Pd   -0.00329   -0.00592    0.00037

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.685    28.685   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    122.842   122.842   1.5% ||
Hamiltonian:                                15.843     0.093   0.0% |
 Atomic:                                     3.797     2.909   0.0% |
  XC Correction:                             0.888     0.888   0.0% |
 Calculate atomic Hamiltonians:              8.342     8.342   0.1% |
 Communicate:                                0.006     0.006   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 3.543     3.543   0.0% |
LCAO initialization:                        59.762     0.383   0.0% |
 LCAO eigensolver:                           5.333     0.001   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.268     0.268   0.0% |
  Potential matrix:                          4.973     4.973   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              52.802    52.802   0.6% |
 Set positions (LCAO WFS):                   1.244     0.250   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.689     0.689   0.0% |
  ST tci:                                    0.234     0.234   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.434     0.434   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                                7973.745   486.093   5.9% |-|
 Davidson:                                6496.623  1266.405  15.4% |-----|
  Apply H:                                 653.474   637.048   7.7% |--|
   HMM T:                                   16.426    16.426   0.2% |
  Subspace diag:                          1134.377     0.046   0.0% |
   calc_h_matrix:                          831.578   164.775   2.0% ||
    Apply H:                               666.803   649.688   7.9% |--|
     HMM T:                                 17.116    17.116   0.2% |
   diagonalize:                             28.605    28.605   0.3% |
   rotate_psi:                             274.148   274.148   3.3% ||
  calc. matrices:                         2337.496  1022.531  12.4% |----|
   Apply H:                               1314.965  1281.713  15.6% |-----|
    HMM T:                                  33.252    33.252   0.4% |
  diagonalize:                             685.416   685.416   8.3% |--|
  rotate_psi:                              419.455   419.455   5.1% |-|
 Density:                                  625.271     0.009   0.0% |
  Atomic density matrices:                   2.004     2.004   0.0% |
  Mix:                                     245.929   245.929   3.0% ||
  Multipole moments:                         0.131     0.131   0.0% |
  Pseudo density:                          377.197   377.188   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              341.195     2.231   0.0% |
  Atomic:                                   47.387    27.331   0.3% |
   XC Correction:                           20.056    20.056   0.2% |
  Calculate atomic Hamiltonians:           205.275   205.275   2.5% ||
  Communicate:                               0.253     0.253   0.0% |
  Poisson:                                   1.497     1.497   0.0% |
  XC 3D grid:                               84.553    84.553   1.0% |
 Orthonormalize:                            24.564     0.004   0.0% |
  calc_s_matrix:                             3.336     3.336   0.0% |
  inverse-cholesky:                          0.325     0.325   0.0% |
  projections:                              14.112    14.112   0.2% |
  rotate_psi_s:                              6.788     6.788   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      34.838    34.838   0.4% |
-------------------------------------------------------------------
Total:                                              8236.202 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 13:30:36 2023
