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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 11:15:22 2023
Arch:   x86_64
Pid:    71195
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: 184.53 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   |  
 |    |                   |  
 |   Au     Pd Au     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Au Pd     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   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 Au     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 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 Au     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 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:18:04  -153.397229
iter:   2 11:19:00  -146.220913  -1.24  -1.20
iter:   3 11:19:55  -146.101026  -1.68  -1.25
iter:   4 11:20:48  -155.628009  -1.27  -1.26
iter:   5 11:21:37  -136.215607  -1.01  -1.24
iter:   6 11:22:35  -129.588050  -0.91  -1.43
iter:   7 11:23:34  -122.371532  -1.83  -1.74
iter:   8 11:24:31  -119.547727  -1.75  -1.82
iter:   9 11:25:28  -119.503584  -2.37  -1.90
iter:  10 11:26:24  -121.644818  -2.14  -1.97
iter:  11 11:27:21  -118.793883  -2.41  -1.91
iter:  12 11:28:17  -118.334637  -3.40  -2.13
iter:  13 11:29:13  -118.179193  -3.02  -2.17
iter:  14 11:30:09  -118.180798c -3.46  -2.23
iter:  15 11:31:06  -118.106264c -2.96  -2.24
iter:  16 11:32:03  -118.048594c -3.35  -2.33
iter:  17 11:33:00  -117.918040c -3.20  -2.44
iter:  18 11:33:57  -117.864761c -3.42  -2.58
iter:  19 11:34:55  -117.852467c -3.93  -2.82
iter:  20 11:35:52  -117.850593c -4.38  -3.01
iter:  21 11:36:48  -117.845633c -4.41  -3.16
iter:  22 11:37:45  -117.845750c -5.22  -3.39
iter:  23 11:38:42  -117.846771c -5.51  -3.49
iter:  24 11:39:39  -117.845019c -5.50  -3.42
iter:  25 11:40:35  -117.845229c -5.58  -3.64
iter:  26 11:41:32  -117.845192c -5.95  -3.70
iter:  27 11:42:29  -117.845221c -6.12  -3.76
iter:  28 11:43:27  -117.845060c -6.48  -3.87
iter:  29 11:44:24  -117.845260c -6.39  -3.98
iter:  30 11:45:21  -117.845671c -6.23  -4.01c
iter:  31 11:46:17  -117.844948c -6.65  -3.82
iter:  32 11:47:14  -117.845004c -7.06  -4.15c
iter:  33 11:48:10  -117.844985c -7.06  -4.30c
iter:  34 11:49:06  -117.844979c -7.12  -4.41c
iter:  35 11:50:05  -117.845034c -7.47c -4.52c

Converged after 35 iterations.

Dipole moment: (-3.889828, -0.212132, 0.196356) |e|*Ang

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

Kinetic:       -194.798447
Potential:      +19.913016
External:        +0.000000
XC:             +61.240406
Entropy (-ST):   -2.317576
Local:           -3.041221
--------------------------
Free energy:   -119.003822
Extrapolated:  -117.845034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27999    1.40324
  0   307     -0.26682    1.34664
  0   308     -0.22585    1.15551
  0   309     -0.19633    1.00917

  1   306     -0.21995    1.12661
  1   307     -0.19496    1.00232
  1   308     -0.18973    0.97620
  1   309     -0.14307    0.74841


Fermi level: -0.19449

No gap

Forces in eV/Ang:
  0 Pd    0.08188    0.10379    0.18260
  1 Pd   -0.13019    0.00668    0.11647
  2 Pd    0.12419   -0.12893   -0.06515
  3 Pd   -0.11893   -0.11153   -0.05426
  4 Pd   -0.00307   -0.00205   -0.05523
  5 Pd   -0.25886    0.03190   -0.09414
  6 Pd   -0.00716   -0.15505   -0.35837
  7 Pd   -0.29880   -0.25138   -0.10807
  8 Pd   -0.00714   -0.20036   -0.14689
  9 Au   -0.12691   -0.12571    0.78498
 10 Pd    0.21809   -0.09072    0.06242
 11 Pd    0.01364   -0.01631    0.24301
 12 Pd    0.27717    0.11992    0.08248
 13 Pd   -0.12071    0.12385   -0.11635
 14 Pd    0.15723   -0.01432    0.12355
 15 Pd    0.01087   -0.00181   -0.00992
 16 Pd   -0.01567    0.16604   -0.12693
 17 Pd    0.01788    0.28685   -0.29868
 18 Au   -0.13572    0.26916    0.59801
 19 Pd    0.06120   -0.00096    0.11758
 20 Pd    0.05272    0.04707   -0.94445
 21 Pd   -0.07589   -0.04303    0.06124
 22 Pd    0.13564   -0.13179   -0.02758
 23 Au   -0.17247   -0.16991   -0.14234
 24 Pd    0.11679    0.03441    0.03637
 25 Pd    0.00500   -0.27237   -0.02604
 26 Pd    0.24074   -0.11478    0.09963
 27 Au    0.00405    0.18390   -0.44966
 28 Pd    0.27480   -0.27013   -0.19725
 29 Au    0.03484   -0.44344    0.51312
 30 Au    0.15534   -0.02779    0.50385
 31 Pd   -0.20984    0.04701   -0.07308
 32 Au   -0.01210    0.17803   -0.49017
 33 Pd   -0.28019    0.12458    0.05389
 34 Au    0.16444   -0.04275    0.06071
 35 Pd   -0.12663    0.25031    0.11778
 36 Pd   -0.01175    0.13770    0.13142
 37 Pd    0.02210   -0.13433   -0.10170
 38 Pd    0.00742    0.28480   -0.06495
 39 Pd   -0.01214    0.33987    0.23987
 40 Pd   -0.04241    0.01143   -0.15517

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996397    0.010379   10.018260    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980638    2.006115   10.011647    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000628    1.992555   11.998932    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981764   -0.011153   12.000021    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987902   -0.000205   14.005372    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.967771    2.008637   14.001480    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987494    1.989943   15.980506    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.963776   -0.025138   16.005535    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987495   -0.020036   18.007101    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.980965    1.992876   18.100288    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.010018    4.001823   10.006242    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995021    6.014711   10.024301    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.015927    6.028334   12.013696    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981585    4.023280   11.993812    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003933    4.009462   14.023250    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994744    6.016161   14.009903    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986642    6.032947   16.003649    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995445    4.039579   15.986474    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.974637    4.037811   18.081591    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.999776    6.016246   18.033548    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998929    4.015602   19.932792    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991515   -0.004303   10.006124    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.996326    1.992269    9.997242    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.981857    1.988456   11.991214    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994440    0.003441   12.009085    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999604   -0.027237   14.008291    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.006836    1.993969   14.020858    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999509    2.023837   15.971376    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.010241   -0.027013   15.996617    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.002588   -0.044344   18.073102    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.998296    2.002668   18.072175    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.978120    4.015596    9.992692    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.981551    6.034145    9.950983    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.971085    6.028801   12.010836    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999206    4.006620   12.011519    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986440    4.035925   14.022672    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981586    6.030112   14.024036    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001313    6.002909   16.006172    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983503    4.039375   16.009847    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.997890    4.044882   18.045776    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.978521    6.017485   18.006272    ( 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 11:51:32  -124.508823  -1.41
iter:   2 11:52:30  -153.849293  -1.31  -1.83
iter:   3 11:53:28  -121.608859  -1.96  -1.47
iter:   4 11:54:26  -119.074330  -2.15  -1.98
iter:   5 11:55:23  -118.522172  -3.01  -2.19
iter:   6 11:56:21  -118.333587  -3.14  -2.35
iter:   7 11:57:11  -118.195940  -3.58  -2.46
iter:   8 11:58:08  -118.147727c -3.35  -2.66
iter:   9 11:59:07  -118.137944c -4.01  -2.87
iter:  10 12:00:07  -118.135808c -4.38  -2.97
iter:  11 12:01:07  -118.129986c -4.69  -3.04
iter:  12 12:02:07  -118.130318c -4.50  -3.15
iter:  13 12:03:05  -118.133995c -4.76  -3.22
iter:  14 12:04:02  -118.128915c -5.15  -3.19
iter:  15 12:05:01  -118.128639c -5.15  -3.45
iter:  16 12:06:00  -118.127965c -5.43  -3.63
iter:  17 12:06:58  -118.128607c -5.50  -3.71
iter:  18 12:07:55  -118.127865c -5.87  -3.73
iter:  19 12:08:54  -118.127680c -5.93  -3.93
iter:  20 12:09:52  -118.127791c -6.55  -4.11c
iter:  21 12:10:51  -118.127544c -6.55  -4.00
iter:  22 12:11:51  -118.127511c -6.90  -4.20c
iter:  23 12:12:48  -118.127549c -6.75  -4.32c
iter:  24 12:13:46  -118.127532c -6.96  -4.44c
iter:  25 12:14:44  -118.127637c -7.36  -4.55c
iter:  26 12:15:40  -118.127616c -7.42c -4.52c

Converged after 26 iterations.

Dipole moment: (-3.553774, 6.416016, 0.182723) |e|*Ang

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

Kinetic:       -202.911649
Potential:      +26.707398
External:        +0.000000
XC:             +62.310604
Entropy (-ST):   -2.319298
Local:           -3.074320
--------------------------
Free energy:   -119.287265
Extrapolated:  -118.127616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28206    1.36760
  0   307     -0.27410    1.33265
  0   308     -0.23377    1.14318
  0   309     -0.20486    0.99963

  1   306     -0.23200    1.13452
  1   307     -0.20490    0.99983
  1   308     -0.19692    0.95993
  1   309     -0.14627    0.71480


Fermi level: -0.20493

No gap

Forces in eV/Ang:
  0 Pd    0.03982    0.01892    0.04592
  1 Pd   -0.07591   -0.00834    0.00120
  2 Pd    0.02386   -0.01435    0.01363
  3 Pd   -0.02648   -0.00151    0.04245
  4 Pd    0.03659   -0.04837   -0.13090
  5 Pd   -0.02379   -0.02525   -0.10578
  6 Pd    0.05182    0.09397    0.15558
  7 Pd    0.08333    0.03342    0.11146
  8 Pd   -0.01042   -0.10673   -0.05915
  9 Au    0.02847   -0.26924    0.04302
 10 Pd    0.05904    0.00230    0.02807
 11 Pd   -0.00708    0.00816    0.04867
 12 Pd   -0.07176   -0.00219    0.00334
 13 Pd   -0.00369   -0.00497    0.01664
 14 Pd    0.00947    0.05272    0.00718
 15 Pd   -0.03170    0.04580   -0.03280
 16 Pd    0.04482   -0.09148   -0.00501
 17 Pd   -0.11943   -0.01369    0.15679
 18 Au   -0.21316    0.09750    0.05723
 19 Pd   -0.00369    0.10058   -0.03724
 20 Pd    0.11153    0.13433   -0.29152
 21 Pd   -0.03959   -0.04936    0.00553
 22 Pd    0.06105   -0.04779    0.01739
 23 Au    0.00834    0.04066    0.07805
 24 Pd    0.01801   -0.06990   -0.01686
 25 Pd   -0.03744   -0.02916    0.00473
 26 Pd    0.01313    0.00180   -0.07070
 27 Au   -0.05491   -0.12552    0.21905
 28 Pd   -0.08277    0.05556    0.08198
 29 Au    0.02400   -0.03337    0.06813
 30 Au   -0.03530   -0.05208    0.06416
 31 Pd   -0.04440    0.04822    0.03096
 32 Au    0.01214    0.02527   -0.15391
 33 Pd    0.07549   -0.02183   -0.04759
 34 Au   -0.01992    0.09154   -0.03159
 35 Pd    0.01933    0.05378   -0.20379
 36 Pd    0.03241   -0.01567   -0.13650
 37 Pd   -0.03403    0.07223    0.02609
 38 Pd    0.10216   -0.01768    0.10986
 39 Pd    0.09977    0.05630   -0.04574
 40 Pd   -0.00941    0.01593   -0.05604

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001763    0.013871   10.025730    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.970783    2.005338   10.013465    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004935    1.989177   11.999416    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.977259   -0.012933   12.003686    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991696   -0.005309   13.990838    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.961514    2.006452   13.989016    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992826    1.997547   15.991619    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.968176   -0.025285   16.015657    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986299   -0.034143   17.998762    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.982108    1.962806   18.116206    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.019381    4.000745   10.010093    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994477    6.015331   10.032937    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.012426    6.029847   12.015245    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979444    4.024559   11.993867    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.007210    4.014784   14.025799    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991577    6.020939   14.006318    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991117    6.025763   16.001279    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983176    4.042311   15.998582    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.950305    4.051950   18.096284    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.000279    6.026782   18.031349    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.011394    4.030378   19.888489    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986260   -0.010106   10.007593    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.004701    1.985341    9.998665    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.980225    1.990254   11.997333    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.998026   -0.003391   12.007844    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.995749   -0.034253   14.008409    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.011711    1.992490   14.014889    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.993808    2.013343   15.987820    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.005551   -0.025110   16.002350    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.005612   -0.054287   18.087704    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.996850    1.996801   18.086226    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.970414    4.021338    9.994878    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982649    6.039382    9.927717    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.974933    6.028321   12.006626    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999505    4.015601   12.009087    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986628    4.045204   14.003006    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984815    6.030470   14.011627    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998065    6.008534   16.007431    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994328    4.041658   16.020428    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008180    4.055727   18.044463    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.976918    6.019323   17.998140    ( 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 12:17:08  -118.673839  -2.28
iter:   2 12:18:07  -118.408247  -2.72  -2.40
iter:   3 12:19:06  -118.232082  -3.29  -2.55
iter:   4 12:20:02  -118.389860c -3.70  -2.82
iter:   5 12:21:01  -118.191366c -4.07  -2.52
iter:   6 12:22:00  -118.184572c -4.36  -3.10
iter:   7 12:22:56  -118.182405c -4.50  -3.23
iter:   8 12:23:53  -118.182271c -4.87  -3.39
iter:   9 12:24:50  -118.181965c -5.34  -3.49
iter:  10 12:25:48  -118.183683c -5.31  -3.62
iter:  11 12:26:46  -118.182624c -5.56  -3.58
iter:  12 12:27:44  -118.182091c -6.02  -3.66
iter:  13 12:28:43  -118.182017c -6.25  -3.87
iter:  14 12:29:42  -118.181674c -6.08  -3.98
iter:  15 12:30:41  -118.181604c -6.24  -4.17c
iter:  16 12:31:39  -118.181625c -6.72  -4.29c
iter:  17 12:32:37  -118.181596c -7.06  -4.35c
iter:  18 12:33:37  -118.181708c -7.09  -4.30c
iter:  19 12:34:36  -118.181690c -7.33  -4.33c
iter:  20 12:35:33  -118.181675c -7.44c -4.53c

Converged after 20 iterations.

Dipole moment: (-3.405202, 8.454134, 0.172531) |e|*Ang

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

Kinetic:       -203.959386
Potential:      +27.526471
External:        +0.000000
XC:             +62.462755
Entropy (-ST):   -2.314527
Local:           -3.054252
--------------------------
Free energy:   -119.338939
Extrapolated:  -118.181675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29038    1.37986
  0   307     -0.27613    1.31731
  0   308     -0.23799    1.13704
  0   309     -0.20966    0.99627

  1   306     -0.23935    1.14371
  1   307     -0.21348    1.01535
  1   308     -0.20087    0.95237
  1   309     -0.15244    0.71804


Fermi level: -0.21040

No gap

Forces in eV/Ang:
  0 Pd    0.02220   -0.01907   -0.00284
  1 Pd   -0.00541   -0.01328    0.00098
  2 Pd   -0.04643    0.04859    0.01821
  3 Pd    0.04735    0.00189    0.00309
  4 Pd   -0.00266    0.00239    0.05053
  5 Pd    0.03790    0.00740    0.04752
  6 Pd    0.02431    0.02298    0.09993
  7 Pd    0.02721    0.04264    0.00863
  8 Pd   -0.04100   -0.06961   -0.02705
  9 Au   -0.01364   -0.10531    0.00867
 10 Pd    0.00291    0.02278    0.01672
 11 Pd   -0.02117    0.01647    0.01315
 12 Pd   -0.06210   -0.04075   -0.05735
 13 Pd   -0.00525   -0.00116    0.02305
 14 Pd   -0.01640    0.00483   -0.02235
 15 Pd    0.00051    0.00332    0.00632
 16 Pd    0.00516    0.00001   -0.03572
 17 Pd    0.01497   -0.07996    0.11464
 18 Au   -0.07589   -0.00193    0.04386
 19 Pd   -0.02458    0.07495   -0.06066
 20 Pd    0.07980    0.08920   -0.12898
 21 Pd   -0.03041   -0.00384    0.02395
 22 Pd    0.01592   -0.01341    0.04808
 23 Au    0.04644    0.00116   -0.00743
 24 Pd   -0.03931   -0.02548   -0.04742
 25 Pd   -0.00588    0.03364    0.00878
 26 Pd   -0.02901    0.01917    0.02085
 27 Au   -0.02586    0.03366    0.05375
 28 Pd   -0.01965    0.05699   -0.00819
 29 Au    0.04862   -0.01066    0.07842
 30 Au   -0.02953   -0.05059    0.03394
 31 Pd   -0.00824    0.01271    0.02707
 32 Au    0.02721   -0.00119   -0.09670
 33 Pd    0.05980    0.01217   -0.06006
 34 Au    0.01582    0.01588   -0.09926
 35 Pd   -0.00243   -0.04444    0.04915
 36 Pd    0.01035   -0.00391   -0.00233
 37 Pd   -0.00821   -0.00832   -0.04105
 38 Pd   -0.03928   -0.07598   -0.01765
 39 Pd    0.08299   -0.01132   -0.11643
 40 Pd   -0.01789    0.04919   -0.01393

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007371    0.013197   10.029283    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.965456    2.003245   10.014961    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000933    1.993813   12.001745    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981340   -0.013992   12.005243    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.992798   -0.006991   13.991785    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.962830    2.006792   13.990143    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998215    2.002819   16.007707    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.971973   -0.020883   16.020204    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980156   -0.050351   17.990961    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.979973    1.935859   18.128005    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.024662    4.002949   10.014248    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991431    6.017746   10.039480    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.004065    6.025507   12.008429    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977211    4.025590   11.996407    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.007116    4.017452   14.024413    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990467    6.023256   14.005728    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993491    6.023878   15.994735    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980529    4.033989   16.017413    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.929592    4.058721   18.111398    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997438    6.041203   18.022807    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.027537    4.048685   19.848152    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.979599   -0.013146   10.011802    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.010924    1.980050   10.005676    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.985008    1.990169   11.997914    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994678   -0.009377   12.001044    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.993460   -0.033894   14.009516    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.010974    1.993906   14.015973    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.988044    2.014884   15.999140    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.002546   -0.018038   16.002370    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.013673   -0.062116   18.107059    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.993091    1.987397   18.099200    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.965094    4.025595    9.999048    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.986751    6.042262    9.902584    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.983097    6.030500   11.997024    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.002714    4.021062   11.994832    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985661    4.044124   14.002717    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.987437    6.030840   14.007181    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995788    6.008844   16.001715    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993209    4.033696   16.021783    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023547    4.060311   18.029284    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.973595    6.026867   17.992176    ( 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 12:37:00  -118.486275  -2.45
iter:   2 12:37:58  -121.081812  -2.55  -2.51
iter:   3 12:38:56  -118.397308  -2.89  -2.03
iter:   4 12:39:54  -118.222547  -3.57  -2.61
iter:   5 12:40:53  -118.217716c -4.20  -3.12
iter:   6 12:41:50  -118.215386c -4.54  -3.17
iter:   7 12:42:49  -118.212689c -4.71  -3.34
iter:   8 12:43:47  -118.211876c -5.13  -3.44
iter:   9 12:44:45  -118.211894c -5.37  -3.63
iter:  10 12:45:42  -118.212636c -5.52  -3.75
iter:  11 12:46:41  -118.212114c -5.70  -3.62
iter:  12 12:47:38  -118.211869c -6.06  -3.84
iter:  13 12:48:37  -118.211710c -6.23  -4.01c
iter:  14 12:49:35  -118.211644c -6.34  -4.18c
iter:  15 12:50:33  -118.211506c -6.56  -4.33c
iter:  16 12:51:32  -118.211543c -7.01  -4.35c
iter:  17 12:52:30  -118.211519c -7.19  -4.46c
iter:  18 12:53:29  -118.211550c -7.35  -4.48c
iter:  19 12:54:27  -118.211544c -7.47c -4.45c

Converged after 19 iterations.

Dipole moment: (-3.247265, 9.536879, 0.161708) |e|*Ang

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

Kinetic:       -204.174068
Potential:      +27.625859
External:        +0.000000
XC:             +62.527165
Entropy (-ST):   -2.309028
Local:           -3.035986
--------------------------
Free energy:   -119.366058
Extrapolated:  -118.211544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29565    1.37779
  0   307     -0.28190    1.31741
  0   308     -0.24347    1.13576
  0   309     -0.21445    0.99150

  1   306     -0.24604    1.14836
  1   307     -0.22019    1.02022
  1   308     -0.20362    0.93744
  1   309     -0.15898    0.72168


Fermi level: -0.21615

No gap

Forces in eV/Ang:
  0 Pd    0.00947   -0.01384   -0.00768
  1 Pd    0.02271   -0.00219    0.01729
  2 Pd   -0.01570   -0.00447    0.04242
  3 Pd    0.00018    0.01684    0.02804
  4 Pd   -0.01458    0.03862    0.03550
  5 Pd    0.01238    0.01419    0.04690
  6 Pd   -0.01576    0.00436    0.03364
  7 Pd    0.01737    0.01782   -0.02842
  8 Pd   -0.04521   -0.02257    0.01012
  9 Au   -0.02711    0.00382    0.02360
 10 Pd   -0.00093    0.01048   -0.03033
 11 Pd   -0.01498    0.00583   -0.01113
 12 Pd   -0.01049    0.01654   -0.01267
 13 Pd    0.02939   -0.00718    0.03256
 14 Pd   -0.01021   -0.02438    0.01232
 15 Pd    0.01541   -0.03266    0.00814
 16 Pd   -0.02329   -0.02070   -0.01526
 17 Pd   -0.00569   -0.03101    0.05509
 18 Au   -0.00513   -0.02799   -0.00334
 19 Pd   -0.01440    0.03127   -0.07304
 20 Pd    0.06001    0.03611   -0.01967
 21 Pd   -0.00827    0.01781   -0.00981
 22 Pd   -0.00533   -0.00517    0.01040
 23 Au    0.01995    0.02015   -0.00964
 24 Pd   -0.00413   -0.00156   -0.00800
 25 Pd    0.01971    0.03610    0.00226
 26 Pd   -0.01297    0.01526    0.01769
 27 Au    0.00668   -0.00217    0.00638
 28 Pd   -0.01792    0.03040   -0.03171
 29 Au    0.02321    0.00358    0.03861
 30 Au   -0.00430   -0.03880    0.01709
 31 Pd   -0.00141   -0.00874    0.00684
 32 Au    0.01333   -0.00146   -0.06147
 33 Pd    0.02628   -0.01849    0.01233
 34 Au   -0.03639   -0.00664   -0.02136
 35 Pd    0.00421   -0.02743    0.03588
 36 Pd   -0.01940   -0.01174    0.02970
 37 Pd    0.00784    0.01222   -0.03369
 38 Pd   -0.00489   -0.02922   -0.04040
 39 Pd    0.03924   -0.01947   -0.07528
 40 Pd   -0.00413    0.01713   -0.02054

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.011077    0.011730   10.030473    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.965611    2.002291   10.018195    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998531    1.993651   12.008391    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981523   -0.012245   12.010192    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991628   -0.002763   13.994592    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.963656    2.008557   13.994933    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998194    2.005892   16.018053    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.975879   -0.017487   16.018890    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971989   -0.060113   17.988951    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.975669    1.924580   18.137607    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.027587    4.004732   10.011654    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988462    6.019266   10.041165    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000142    6.027140   12.005265    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980386    4.025139   12.001587    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006318    4.015520   14.026354    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991865    6.019977   14.006132    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991500    6.019394   15.990438    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977019    4.028205   16.031710    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.919537    4.059005   18.117625    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994818    6.050996   18.010015    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.042217    4.060880   19.827148    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.975826   -0.012372   10.011744    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.013224    1.976732   10.009111    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.988617    1.993179   11.997593    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993958   -0.012199   11.998042    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.995057   -0.030065   14.010110    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.009961    1.996087   14.017843    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.986615    2.013348   16.005240    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998689   -0.011860   15.998657    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.019512   -0.065579   18.120226    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.991434    1.978534   18.107620    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.962110    4.026406   10.001361    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.989839    6.043792    9.883296    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989278    6.028429   11.995740    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.998512    4.022940   11.987900    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985948    4.041712   14.004555    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985855    6.029433   14.008338    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995814    6.011493   15.995627    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994057    4.028180   16.018086    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.034659    4.060773   18.014779    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.971879    6.031493   17.986281    ( 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 12:55:55  -118.469035  -2.77
iter:   2 12:56:52  -122.831315  -2.47  -2.50
iter:   3 12:57:50  -118.315869  -2.92  -1.90
iter:   4 12:58:50  -118.228940  -3.65  -2.80
iter:   5 12:59:49  -118.226580c -4.57  -3.27
iter:   6 13:00:40  -118.224840c -4.86  -3.36
iter:   7 13:01:33  -118.224034c -4.99  -3.46
iter:   8 13:02:32  -118.224139c -5.33  -3.65
iter:   9 13:03:33  -118.224209c -5.75  -3.73
iter:  10 13:04:30  -118.223836c -5.75  -3.69
iter:  11 13:05:27  -118.223728c -5.99  -3.97
iter:  12 13:06:27  -118.223794c -6.23  -4.05c
iter:  13 13:07:27  -118.223597c -6.45  -4.09c
iter:  14 13:08:25  -118.223519c -6.56  -4.27c
iter:  15 13:09:22  -118.223659c -6.95  -4.38c
iter:  16 13:10:21  -118.223485c -6.71  -4.15c
iter:  17 13:11:19  -118.223497c -7.24  -4.47c
iter:  18 13:12:16  -118.223489c -7.36  -4.56c
iter:  19 13:13:14  -118.223511c -7.59c -4.70c

Converged after 19 iterations.

Dipole moment: (-3.123774, 9.379999, 0.156658) |e|*Ang

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

Kinetic:       -204.453150
Potential:      +27.825312
External:        +0.000000
XC:             +62.597887
Entropy (-ST):   -2.304529
Local:           -3.041295
--------------------------
Free energy:   -119.375776
Extrapolated:  -118.223511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30025    1.37979
  0   307     -0.28662    1.32004
  0   308     -0.24780    1.13672
  0   309     -0.21792    0.98818

  1   306     -0.25008    1.14789
  1   307     -0.22379    1.01752
  1   308     -0.20534    0.92540
  1   309     -0.16353    0.72359


Fermi level: -0.22028

No gap

Forces in eV/Ang:
  0 Pd    0.00268    0.00260   -0.00772
  1 Pd    0.00983    0.00421    0.02229
  2 Pd   -0.00374    0.01429    0.00645
  3 Pd    0.01105    0.00267    0.02493
  4 Pd   -0.00945    0.00639    0.03288
  5 Pd    0.00796    0.01603    0.03533
  6 Pd   -0.01793   -0.01950    0.01257
  7 Pd   -0.01348    0.00502   -0.01973
  8 Pd   -0.01947    0.00240    0.00738
  9 Au   -0.01932    0.01987    0.01687
 10 Pd   -0.00372   -0.00452   -0.00367
 11 Pd    0.00475    0.00130    0.00100
 12 Pd   -0.00222   -0.00588    0.01722
 13 Pd   -0.00816    0.00243    0.00990
 14 Pd   -0.00611   -0.01277   -0.00968
 15 Pd   -0.00093   -0.01692    0.01184
 16 Pd   -0.01725    0.00926   -0.01857
 17 Pd    0.00537   -0.01223    0.00989
 18 Au    0.02597   -0.02734   -0.00209
 19 Pd   -0.00002    0.00194   -0.04821
 20 Pd    0.04048    0.02340    0.00091
 21 Pd    0.00154    0.00440   -0.00184
 22 Pd    0.00369   -0.00025   -0.00743
 23 Au   -0.00488   -0.01136    0.00166
 24 Pd   -0.00280   -0.00582   -0.00202
 25 Pd    0.00953    0.01897   -0.02169
 26 Pd   -0.00658    0.01312    0.00285
 27 Au    0.00459   -0.00701    0.00078
 28 Pd    0.00020    0.00312   -0.01782
 29 Au   -0.01258    0.01129    0.01442
 30 Au    0.00596   -0.01452    0.01270
 31 Pd   -0.00077    0.00144   -0.01846
 32 Au   -0.00293   -0.00187   -0.01642
 33 Pd   -0.00306    0.01133    0.00492
 34 Au    0.01721    0.00674   -0.00037
 35 Pd   -0.00299   -0.02236    0.04509
 36 Pd   -0.00085   -0.00454    0.00775
 37 Pd    0.00535    0.01223   -0.01434
 38 Pd   -0.00399   -0.01202   -0.01998
 39 Pd    0.01366   -0.01290   -0.03667
 40 Pd   -0.00247   -0.00929   -0.02093

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.013125    0.011849   10.030320    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.966161    2.002465   10.022433    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997404    1.995626   12.011442    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983017   -0.011446   12.015599    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990291   -0.001085   13.998983    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.964770    2.011166   14.000464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996270    2.004956   16.024656    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.975842   -0.015430   16.016773    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966501   -0.064221   17.988565    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.971769    1.920762   18.143943    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.028703    4.004675   10.010782    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988101    6.020047   10.042554    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997868    6.026661   12.006604    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980000    4.025396   12.004710    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005355    4.013676   14.025610    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991837    6.017078   14.007629    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988921    6.018604   15.986202    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.975634    4.024464   16.039226    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.917647    4.056385   18.120431    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993935    6.055534   17.998807    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.053858    4.069629   19.816770    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.974327   -0.012067   10.011686    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.015228    1.975066   10.009452    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.989157    1.992727   11.998371    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993431   -0.014659   11.996499    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996482   -0.026584   14.007267    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.008910    1.998617   14.018269    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.986171    2.010945   16.009255    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.996873   -0.008975   15.995653    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.019948   -0.065735   18.127638    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.991420    1.973063   18.113125    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.960466    4.027435    9.999799    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.990576    6.044369    9.872862    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.991490    6.029370   11.995335    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999732    4.025417   11.985053    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985689    4.038345   14.009797    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985634    6.028306   14.008501    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996219    6.014595   15.991773    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994582    4.024525   16.015121    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.041276    4.059858   18.004450    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.970805    6.031942   17.980808    ( 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 13:14:42  -118.412250  -3.10
iter:   2 13:15:38  -121.845672  -2.61  -2.56
iter:   3 13:16:37  -118.252876  -3.04  -1.95
iter:   4 13:17:35  -118.233637  -3.90  -3.07
iter:   5 13:18:33  -118.230087c -4.88  -3.29
iter:   6 13:19:30  -118.228792c -5.21  -3.49
iter:   7 13:20:30  -118.228505c -5.24  -3.63
iter:   8 13:21:27  -118.228180c -5.66  -3.72
iter:   9 13:22:24  -118.228199c -6.14  -3.95
iter:  10 13:23:18  -118.228221c -5.95  -3.99
iter:  11 13:24:11  -118.228136c -6.39  -4.11c
iter:  12 13:25:09  -118.227991c -6.63  -4.25c
iter:  13 13:26:06  -118.228012c -6.96  -4.36c
iter:  14 13:27:05  -118.227931c -6.98  -4.41c
iter:  15 13:28:02  -118.227946c -7.41c -4.72c

Converged after 15 iterations.

Dipole moment: (-3.044302, 9.156845, 0.155513) |e|*Ang

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

Kinetic:       -204.383211
Potential:      +27.743669
External:        +0.000000
XC:             +62.606819
Entropy (-ST):   -2.301974
Local:           -3.044237
--------------------------
Free energy:   -119.378933
Extrapolated:  -118.227946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30247    1.38245
  0   307     -0.28884    1.32279
  0   308     -0.24928    1.13611
  0   309     -0.21881    0.98465

  1   306     -0.25138    1.14642
  1   307     -0.22451    1.01310
  1   308     -0.20525    0.91701
  1   309     -0.16565    0.72601


Fermi level: -0.22188

No gap

Forces in eV/Ang:
  0 Pd    0.00327    0.00114    0.00567
  1 Pd    0.00611    0.00303    0.01523
  2 Pd    0.00445   -0.01037   -0.00108
  3 Pd   -0.01536   -0.00371    0.00977
  4 Pd   -0.00346    0.00847   -0.00064
  5 Pd   -0.00594    0.00693    0.01265
  6 Pd   -0.01755   -0.01506   -0.00968
  7 Pd   -0.01246    0.00137   -0.00993
  8 Pd   -0.00657    0.00188    0.00080
  9 Au   -0.00710    0.01942    0.00373
 10 Pd   -0.00154   -0.00130   -0.00351
 11 Pd    0.00243    0.00179    0.00751
 12 Pd    0.01487    0.01259    0.00482
 13 Pd    0.00644    0.00587   -0.00154
 14 Pd    0.00399   -0.01078    0.00767
 15 Pd    0.00336   -0.00697    0.00930
 16 Pd   -0.00926    0.00265   -0.00160
 17 Pd    0.00117    0.00051   -0.01780
 18 Au    0.02561   -0.00901   -0.00818
 19 Pd    0.00207   -0.01494   -0.02767
 20 Pd    0.02798    0.02180    0.01531
 21 Pd    0.00441    0.00368   -0.00106
 22 Pd   -0.00238    0.00420   -0.00422
 23 Au    0.00338    0.01393   -0.00859
 24 Pd    0.01323    0.00400   -0.00440
 25 Pd    0.00309    0.00101   -0.00386
 26 Pd   -0.00180    0.00157   -0.00622
 27 Au    0.00715   -0.01789    0.00360
 28 Pd   -0.00609   -0.00533    0.00031
 29 Au   -0.01551    0.00549   -0.01019
 30 Au    0.00144    0.00064    0.00282
 31 Pd    0.00373   -0.00218   -0.00540
 32 Au   -0.00333   -0.00123    0.01082
 33 Pd   -0.01175   -0.00886    0.00692
 34 Au   -0.01198   -0.00231   -0.00315
 35 Pd   -0.00074   -0.00453    0.01173
 36 Pd   -0.00956   -0.00078    0.00122
 37 Pd    0.00486    0.01454   -0.00691
 38 Pd    0.00475   -0.00428   -0.00162
 39 Pd    0.00167   -0.00852   -0.01321
 40 Pd   -0.00141   -0.01421   -0.01991

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.416    24.416   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    116.630   116.630   1.5% ||
Hamiltonian:                                18.844     0.091   0.0% |
 Atomic:                                     5.112     4.140   0.1% |
  XC Correction:                             0.972     0.972   0.0% |
 Calculate atomic Hamiltonians:              9.495     9.495   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 4.075     4.075   0.1% |
LCAO initialization:                        86.918     0.393   0.0% |
 LCAO eigensolver:                           6.790     0.001   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.268     0.268   0.0% |
  Potential matrix:                          6.426     6.426   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              78.264    78.264   1.0% |
 Set positions (LCAO WFS):                   1.470     0.299   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.846     0.846   0.0% |
  ST tci:                                    0.249     0.249   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                0.807     0.807   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                                7691.937   407.330   5.1% |-|
 Davidson:                                6325.979  1235.558  15.5% |-----|
  Apply H:                                 603.827   587.868   7.4% |--|
   HMM T:                                   15.958    15.958   0.2% |
  Subspace diag:                          1029.403     0.048   0.0% |
   calc_h_matrix:                          746.465   158.554   2.0% ||
    Apply H:                               587.911   572.297   7.2% |--|
     HMM T:                                 15.614    15.614   0.2% |
   diagonalize:                             18.236    18.236   0.2% |
   rotate_psi:                             264.653   264.653   3.3% ||
  calc. matrices:                         2171.977   972.122  12.2% |----|
   Apply H:                               1199.855  1168.235  14.6% |-----|
    HMM T:                                  31.621    31.621   0.4% |
  diagonalize:                             743.657   743.657   9.3% |---|
  rotate_psi:                              541.557   541.557   6.8% |--|
 Density:                                  594.294     0.009   0.0% |
  Atomic density matrices:                   2.103     2.103   0.0% |
  Mix:                                     246.455   246.455   3.1% ||
  Multipole moments:                         0.140     0.140   0.0% |
  Pseudo density:                          345.586   345.576   4.3% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              338.608     2.055   0.0% |
  Atomic:                                   56.265    36.555   0.5% |
   XC Correction:                           19.711    19.711   0.2% |
  Calculate atomic Hamiltonians:           194.785   194.785   2.4% ||
  Communicate:                               0.088     0.088   0.0% |
  Poisson:                                   1.394     1.394   0.0% |
  XC 3D grid:                               84.021    84.021   1.1% |
 Orthonormalize:                            25.726     0.004   0.0% |
  calc_s_matrix:                             3.563     3.563   0.0% |
  inverse-cholesky:                          0.332     0.332   0.0% |
  projections:                              15.238    15.238   0.2% |
  rotate_psi_s:                              6.589     6.589   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      40.470    40.470   0.5% |
-------------------------------------------------------------------
Total:                                              7980.075 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 13:28:22 2023
