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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 11:03:56 2023
Arch:   x86_64
Pid:    90588
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: -8282309.293808

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: 182.47 MiB
  Calculator: 511.83 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: 442.70 MiB
      Arrays psit_nG: 202.25 MiB
      Eigensolver: 226.63 MiB
      Projections: 2.12 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: 471
Number of bands in calculation: 377
Number of valence electrons: 621
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 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 11:05:48  -152.298781
iter:   2 11:06:26  -147.631833  -1.28  -1.21
iter:   3 11:07:03  -156.054134  -1.52  -1.24
iter:   4 11:07:41  -139.405747  -1.47  -1.21
iter:   5 11:08:19  -131.244412  -0.63  -1.30
iter:   6 11:08:57  -124.730610  -1.39  -1.63
iter:   7 11:09:36  -120.528458  -2.04  -1.81
iter:   8 11:10:14  -118.986593  -2.28  -1.85
iter:   9 11:10:52  -118.145179  -1.96  -1.93
iter:  10 11:11:30  -117.978677  -2.72  -2.11
iter:  11 11:12:09  -117.858461c -3.01  -2.18
iter:  12 11:12:46  -118.090577c -2.98  -2.28
iter:  13 11:13:24  -118.074270c -3.16  -2.24
iter:  14 11:14:02  -117.708229  -3.30  -2.26
iter:  15 11:14:39  -117.508090  -3.04  -2.40
iter:  16 11:15:14  -117.509850c -3.83  -2.85
iter:  17 11:15:50  -117.496217c -4.00  -2.84
iter:  18 11:16:25  -117.490040c -4.46  -2.99
iter:  19 11:17:01  -117.490520c -4.87  -3.02
iter:  20 11:17:36  -117.489369c -5.17  -3.05
iter:  21 11:18:12  -117.491693c -4.87  -3.06
iter:  22 11:18:47  -117.489042c -5.06  -3.14
iter:  23 11:19:23  -117.488871c -5.54  -3.36
iter:  24 11:19:58  -117.488475c -5.45  -3.50
iter:  25 11:20:34  -117.487599c -6.04  -3.73
iter:  26 11:21:09  -117.488026c -6.35  -3.94
iter:  27 11:21:43  -117.487433c -5.95  -3.88
iter:  28 11:22:19  -117.487609c -6.52  -4.01c
iter:  29 11:22:54  -117.487623c -6.93  -4.20c
iter:  30 11:23:29  -117.487642c -6.94  -4.28c
iter:  31 11:24:04  -117.487842c -6.88  -4.36c
iter:  32 11:24:39  -117.487658c -7.51c -4.33c

Converged after 32 iterations.

Dipole moment: (-1.243006, -0.061077, 0.201042) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -186.279210
Potential:       +9.865451
External:        +0.000000
XC:             +63.393125
Entropy (-ST):   -2.347323
Local:           -3.293363
--------------------------
Free energy:   -118.661319
Extrapolated:  -117.487658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.28890    1.40785
  0   309     -0.26075    1.28421
  0   310     -0.22653    1.12060
  0   311     -0.21260    1.05146

  1   308     -0.25930    1.27757
  1   309     -0.23343    1.15445
  1   310     -0.21242    1.05058
  1   311     -0.20653    1.02117


Fermi level: -0.20230

No gap

Forces in eV/Ang:
  0 Pd    0.00583   -0.00033    0.22468
  1 Pd   -0.08794    0.09334    0.19549
  2 Pd    0.10635   -0.00779   -0.19713
  3 Pd   -0.27016    0.00440   -0.07676
  4 Pd    0.14709   -0.13950    0.04782
  5 Pd   -0.26588    0.03207   -0.29375
  6 Pd   -0.03593   -0.15425    0.17550
  7 Pd   -0.38255    0.00225    0.29110
  8 Pd    0.02119   -0.00171   -0.23324
  9 Pd   -0.22352   -0.19060    0.34748
 10 Pd    0.00533    0.00045    0.25492
 11 Pd   -0.09310   -0.09925    0.22199
 12 Pd   -0.01142    0.00827   -0.06462
 13 Pd   -0.00949   -0.00571   -0.13950
 14 Pd    0.00267    0.13103   -0.19822
 15 Pd   -0.25836   -0.02471   -0.29012
 16 Pd   -0.15707    0.15039    0.04685
 17 Au   -0.56881   -0.00317   -0.15778
 18 Pd   -0.08455    0.00384    0.18608
 19 Pd   -0.23425    0.20238    0.33085
 20 Pd   -0.04921   -0.00294   -1.01802
 21 Au   -0.00024    0.00306   -0.33201
 22 Pd    0.08902    0.09938    0.16034
 23 Pd   -0.10583    0.25516   -0.25164
 24 Pd    0.27738   -0.11184   -0.20900
 25 Au   -0.18910   -0.18887   -0.33208
 26 Au    0.36249    0.18164   -0.17581
 27 Au    0.03121   -0.22871    0.27652
 28 Pd    0.36459   -0.11951    0.29825
 29 Pd   -0.02072    0.00067    0.06141
 30 Pd    0.23304   -0.09319   -0.03536
 31 Pd    0.00292    0.00225    0.25049
 32 Pd    0.08822   -0.09506    0.18482
 33 Pd    0.01094   -0.25713   -0.11884
 34 Pd    0.00823    0.11438   -0.20192
 35 Pd   -0.02986    0.14197   -0.45002
 36 Pd    0.28304   -0.14495   -0.14000
 37 Au    0.20040    0.22519    0.09677
 38 Pd    0.39031    0.12648    0.18711
 39 Au    0.23652    0.00208    1.11641
 40 Pd    0.22560    0.08853   -0.05999

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988792   -0.000033   10.022468    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984863    2.014781   10.019549    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998844    2.004668   11.985735    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.966641    0.000440   11.997772    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002918   -0.013950   14.015677    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.967069    2.008654   13.981520    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984616    1.990022   16.033892    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.955402    0.000225   16.045452    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990328   -0.000171   17.998466    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.971304    1.986387   18.056537    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988742    4.010940   10.025492    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984346    6.006417   10.022199    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987067    6.017169   11.998986    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992707    4.010324   11.991498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988477    4.023997   13.991073    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.967820    6.013871   13.981883    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972502    6.031381   16.021027    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.936775    4.010578   16.000565    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979755    4.011279   18.040398    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.970231    6.036581   18.054874    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.988735    4.010600   19.925435    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999080    0.000306    9.966799    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991664    2.015386   10.016034    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988521    2.030964   11.980283    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.010500   -0.011184   11.984548    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.980194   -0.018887   13.977687    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.019011    2.023612   13.993314    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.002225    1.982577   16.043994    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.019221   -0.011951   16.046167    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997032    0.000067   18.027930    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.006066    1.996129   18.018254    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999395    4.011120   10.025049    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991584    6.006837   10.018482    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000198    5.990630   11.993564    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983584    4.022333   11.985256    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996117    4.025091   13.965893    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.011066    6.001847   13.996895    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.019144    6.038861   16.026019    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.021793    4.023543   16.035054    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.022756    4.011102   18.133431    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.005322    6.025195   18.015791    ( 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 11:25:33  -131.900122  -1.18
iter:   2 11:26:08  -208.504982  -0.84  -1.66
iter:   3 11:26:59  -127.516679  -1.54  -1.24
iter:   4 11:27:51  -119.284382  -1.89  -1.82
iter:   5 11:28:45  -118.346267  -2.58  -2.15
iter:   6 11:29:38  -118.199703  -2.66  -2.35
iter:   7 11:30:31  -118.195508c -3.12  -2.36
iter:   8 11:31:24  -117.890760c -3.56  -2.37
iter:   9 11:32:17  -117.873859  -3.77  -2.71
iter:  10 11:33:10  -117.857156c -3.85  -2.79
iter:  11 11:34:03  -117.856100c -4.37  -2.94
iter:  12 11:34:56  -117.849215c -4.21  -3.02
iter:  13 11:35:50  -117.851216c -4.85  -3.20
iter:  14 11:36:43  -117.848847c -4.83  -3.26
iter:  15 11:37:36  -117.847848c -5.06  -3.42
iter:  16 11:38:29  -117.848287c -5.16  -3.65
iter:  17 11:39:22  -117.847433c -5.62  -3.72
iter:  18 11:40:15  -117.847898c -6.01  -3.91
iter:  19 11:41:08  -117.847184c -6.05  -3.87
iter:  20 11:42:01  -117.847514c -6.53  -3.83
iter:  21 11:42:54  -117.847360c -6.60  -4.04c
iter:  22 11:43:47  -117.847283c -6.77  -4.15c
iter:  23 11:44:40  -117.847463c -6.70  -4.19c
iter:  24 11:45:33  -117.847289c -6.91  -4.27c
iter:  25 11:46:26  -117.847465c -7.17  -4.37c
iter:  26 11:47:19  -117.847208c -7.16  -4.35c
iter:  27 11:48:12  -117.847375c -6.84  -4.25c
iter:  28 11:49:05  -117.847398c -7.40c -4.79c

Converged after 28 iterations.

Dipole moment: (1.149509, 2.474163, 0.182430) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -191.222906
Potential:      +13.914025
External:        +0.000000
XC:             +63.934427
Entropy (-ST):   -2.363792
Local:           -3.291047
--------------------------
Free energy:   -119.029294
Extrapolated:  -117.847398

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.29312    1.38874
  0   309     -0.26095    1.24443
  0   310     -0.24003    1.14385
  0   311     -0.22205    1.05493

  1   308     -0.25822    1.23155
  1   309     -0.24138    1.15044
  1   310     -0.22093    1.04933
  1   311     -0.20966    0.99304


Fermi level: -0.21106

No gap

Forces in eV/Ang:
  0 Pd    0.01745   -0.01611    0.01493
  1 Pd   -0.04533    0.03192    0.02806
  2 Pd   -0.00009    0.01733   -0.06791
  3 Pd   -0.00265   -0.01102   -0.12184
  4 Pd    0.00860   -0.01641   -0.00916
  5 Pd   -0.01575    0.00031   -0.03721
  6 Pd   -0.02002   -0.02246    0.01610
  7 Pd   -0.00126   -0.02542    0.03904
  8 Pd    0.01257   -0.01358    0.10047
  9 Pd   -0.07480   -0.11525    0.11263
 10 Pd    0.00632    0.01491    0.07199
 11 Pd   -0.04998   -0.03414    0.09152
 12 Pd    0.00045   -0.02021   -0.05566
 13 Pd   -0.07562    0.01556   -0.05553
 14 Pd   -0.02735    0.04138   -0.18587
 15 Pd   -0.03370   -0.02100   -0.03614
 16 Pd    0.01189    0.00923    0.01201
 17 Au    0.18099    0.02955    0.12895
 18 Pd   -0.12923    0.01365    0.11889
 19 Pd   -0.06415    0.11481    0.04815
 20 Pd   -0.18966    0.00123   -0.40164
 21 Au   -0.01205   -0.01260   -0.11800
 22 Pd    0.04980    0.04485    0.06434
 23 Pd    0.03084   -0.07173   -0.05599
 24 Pd   -0.01895    0.00752   -0.03244
 25 Au    0.04277    0.07521   -0.11062
 26 Au   -0.05939   -0.04914   -0.00853
 27 Au   -0.03371    0.14718   -0.01778
 28 Pd    0.01158    0.04817   -0.10086
 29 Pd   -0.02302   -0.02345    0.11743
 30 Pd    0.12836   -0.02566    0.04281
 31 Pd   -0.00308    0.01649    0.02866
 32 Pd    0.04984   -0.03883    0.02311
 33 Pd    0.00524    0.05676   -0.12245
 34 Pd    0.06269    0.00868   -0.06948
 35 Pd   -0.02484   -0.01338    0.09874
 36 Pd    0.04275    0.00031   -0.05976
 37 Au   -0.10668   -0.18699    0.07501
 38 Pd   -0.03477   -0.02222    0.12592
 39 Au    0.26506    0.02067    0.20576
 40 Pd    0.12479    0.02426    0.09064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990905   -0.001912   10.027446    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.978322    2.019840   10.025633    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000368    2.006572   11.974993    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.962435   -0.000778   11.982493    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006040   -0.017871   14.015301    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.961402    2.009153   13.972956    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.981769    1.985184   16.038296    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.949738   -0.002699   16.054192    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992096   -0.001775   18.006788    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.959380    1.970232   18.074649    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989555    4.012681   10.037542    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.977190    6.001015   10.036047    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986955    6.014938   11.991580    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983775    4.012052   11.983027    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985335    4.030700   13.966594    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.960174    6.011073   13.973495    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971620    6.034623   16.023100    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.949622    4.013970   16.013287    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.963504    4.012921   18.056910    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.959391    6.052853   18.065247    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.965966    4.010701   19.864036    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.997675   -0.001116    9.948285    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.998740    2.022036   10.025831    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990582    2.026301   11.970141    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.012297   -0.011923   11.977760    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.982440   -0.012864   13.960031    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.017332    2.020516   13.989785    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.998755    1.996397   16.045915    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.025826   -0.008071   16.038738    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.994055   -0.002652   18.042474    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.024358    1.991800   18.022723    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999080    4.013070   10.031996    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.998653    6.000949   10.023836    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000965    5.993523   11.977607    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.990995    4.024992   11.974262    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992797    4.025583   13.970886    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.020121    5.999793   13.987925    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.009626    6.020360   16.036139    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.023378    4.022782   16.052399    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.056997    4.013537   18.173467    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.023091    6.029294   18.025468    ( 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 11:50:26  -121.733781  -1.95
iter:   2 11:51:18  -157.955107  -1.35  -1.93
iter:   3 11:52:12  -121.654244  -1.96  -1.45
iter:   4 11:53:05  -118.202203  -2.37  -2.05
iter:   5 11:53:58  -117.995240  -3.21  -2.51
iter:   6 11:54:50  -117.981540c -3.55  -2.71
iter:   7 11:55:43  -117.949396c -3.93  -2.74
iter:   8 11:56:36  -117.920585c -4.47  -2.83
iter:   9 11:57:29  -117.917202c -4.34  -3.12
iter:  10 11:58:23  -117.916020c -4.71  -3.24
iter:  11 11:59:16  -117.915042c -5.29  -3.37
iter:  12 12:00:09  -117.913847c -4.93  -3.45
iter:  13 12:01:02  -117.922579c -5.36  -3.57
iter:  14 12:01:55  -117.913930c -5.21  -3.25
iter:  15 12:02:48  -117.913564c -5.75  -3.62
iter:  16 12:03:40  -117.913663c -5.75  -3.83
iter:  17 12:04:32  -117.913578c -6.27  -4.03c
iter:  18 12:05:25  -117.913601c -6.42  -4.10c
iter:  19 12:06:17  -117.913521c -6.68  -4.24c
iter:  20 12:07:10  -117.913283c -6.68  -4.39c
iter:  21 12:08:03  -117.913432c -7.30  -4.41c
iter:  22 12:08:56  -117.913372c -7.54c -4.60c

Converged after 22 iterations.

Dipole moment: (2.048346, 2.768081, 0.168037) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -192.077040
Potential:      +14.483367
External:        +0.000000
XC:             +64.165183
Entropy (-ST):   -2.361896
Local:           -3.303934
--------------------------
Free energy:   -119.094320
Extrapolated:  -117.913372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.29765    1.37955
  0   309     -0.26416    1.22799
  0   310     -0.24669    1.14375
  0   311     -0.22782    1.05035

  1   308     -0.26008    1.20860
  1   309     -0.24793    1.14979
  1   310     -0.22686    1.04554
  1   311     -0.21099    0.96623


Fermi level: -0.21774

No gap

Forces in eV/Ang:
  0 Pd   -0.00513   -0.01411   -0.04414
  1 Pd   -0.00229    0.01306   -0.03132
  2 Pd   -0.02888   -0.03621    0.03537
  3 Pd    0.04350    0.00176   -0.03561
  4 Pd    0.01097    0.02163   -0.04801
  5 Pd   -0.00214    0.01102    0.01697
  6 Pd    0.05090    0.08105   -0.03969
  7 Pd    0.10664    0.00421   -0.04166
  8 Pd   -0.02742   -0.01123    0.10551
  9 Pd   -0.00600   -0.08946   -0.02205
 10 Pd    0.00613    0.01134   -0.05091
 11 Pd   -0.02025   -0.01040   -0.00830
 12 Pd   -0.01084    0.05086   -0.01131
 13 Pd    0.04614   -0.01296    0.02904
 14 Pd    0.00896   -0.03794    0.03634
 15 Pd    0.05297    0.01236    0.00751
 16 Pd    0.02914   -0.07065   -0.00759
 17 Au   -0.01466   -0.02933    0.13839
 18 Pd   -0.11747    0.00851   -0.03825
 19 Pd   -0.01940    0.07934   -0.01753
 20 Pd   -0.15842    0.01060   -0.08468
 21 Au    0.00458    0.00089   -0.08183
 22 Pd    0.01387    0.00441    0.00087
 23 Pd    0.01232   -0.02325   -0.02158
 24 Pd   -0.02811    0.01087   -0.02935
 25 Au   -0.01395   -0.03626    0.06011
 26 Au   -0.02434    0.02317   -0.00289
 27 Au   -0.02892    0.01601    0.06406
 28 Pd   -0.13515   -0.01960   -0.04656
 29 Pd    0.02783   -0.00311   -0.00262
 30 Pd    0.04540   -0.06755    0.03414
 31 Pd   -0.00688   -0.00129   -0.00761
 32 Pd    0.02364    0.00494   -0.04030
 33 Pd    0.00649    0.03958   -0.01162
 34 Pd   -0.05157   -0.02506    0.04502
 35 Pd    0.01217   -0.00117   -0.00480
 36 Pd   -0.07216    0.00827    0.01085
 37 Au    0.00913    0.01955    0.03072
 38 Pd    0.00156   -0.01343    0.01493
 39 Au    0.21123   -0.00762    0.07654
 40 Pd    0.05670    0.07827    0.04565

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991012   -0.004320   10.024573    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.975430    2.023592   10.024618    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997726    2.002667   11.974913    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.965304   -0.000957   11.972494    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.009091   -0.017092   14.009374    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.958087    2.010834   13.970920    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987003    1.993009   16.035577    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.959525   -0.003165   16.053193    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989365   -0.003734   18.021844    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.953617    1.952734   18.079543    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990620    4.014695   10.036370    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.971823    5.997453   10.040676    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.985514    6.020562   11.987363    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.986441    4.011001   11.983174    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985390    4.028802   13.961929    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.963096    6.011556   13.970353    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974303    6.027535   16.023056    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.949819    4.011454   16.034271    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.942916    4.014562   18.058560    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.952281    6.069177   18.067987    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.938177    4.012048   19.828199    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.997765   -0.001479    9.930342    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.003265    2.025278   10.029961    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.992384    2.022865   11.962925    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.010557   -0.011283   11.970901    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.980679   -0.016118   13.960112    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.015228    2.023107   13.987484    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.994084    2.002174   16.055726    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.012725   -0.009690   16.031621    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996426   -0.003968   18.047382    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.037261    1.981492   18.028370    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998124    4.013586   10.034467    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.004393    5.999154   10.021405    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002085    5.998386   11.970198    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.987124    4.023249   11.975281    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.993057    4.026197   13.970120    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.015387    5.999520   13.985626    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.008344    6.017407   16.043844    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.025742    4.021372   16.060982    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.096088    4.013427   18.201384    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.037196    6.040843   18.034233    ( 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 12:10:17  -118.732171  -2.38
iter:   2 12:11:09  -128.651765  -2.04  -2.26
iter:   3 12:12:01  -118.548599  -2.52  -1.76
iter:   4 12:12:53  -117.993464  -3.11  -2.40
iter:   5 12:13:45  -117.962305  -3.80  -2.84
iter:   6 12:14:36  -117.954485c -4.06  -2.99
iter:   7 12:15:28  -117.946479c -4.82  -3.11
iter:   8 12:16:13  -117.944899c -4.83  -3.35
iter:   9 12:16:57  -117.945139c -5.10  -3.53
iter:  10 12:17:48  -117.944579c -5.41  -3.60
iter:  11 12:18:39  -117.944245c -5.53  -3.76
iter:  12 12:19:30  -117.944328c -5.97  -3.86
iter:  13 12:20:21  -117.943889c -6.01  -3.93
iter:  14 12:21:11  -117.943813c -6.22  -3.75
iter:  15 12:22:00  -117.943733c -6.27  -4.15c
iter:  16 12:22:48  -117.943817c -6.51  -4.25c
iter:  17 12:23:38  -117.943839c -7.09  -4.33c
iter:  18 12:24:27  -117.943804c -7.18  -4.36c
iter:  19 12:25:16  -117.943995c -7.13  -4.47c
iter:  20 12:26:05  -117.943735c -7.09  -4.32c
iter:  21 12:26:55  -117.943747c -7.68c -4.58c

Converged after 21 iterations.

Dipole moment: (2.617306, 3.230662, 0.156582) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -194.065473
Potential:      +16.095949
External:        +0.000000
XC:             +64.506409
Entropy (-ST):   -2.355422
Local:           -3.302920
--------------------------
Free energy:   -119.121458
Extrapolated:  -117.943747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30041    1.36107
  0   309     -0.26961    1.22044
  0   310     -0.25425    1.14627
  0   311     -0.23467    1.04935

  1   308     -0.26771    1.21134
  1   309     -0.25419    1.14596
  1   310     -0.23298    1.04091
  1   311     -0.21644    0.95826


Fermi level: -0.22479

No gap

Forces in eV/Ang:
  0 Pd   -0.00457    0.00688   -0.06059
  1 Pd    0.00341   -0.00001   -0.03668
  2 Pd   -0.00262   -0.01240    0.02444
  3 Pd    0.05635    0.01917    0.00175
  4 Pd   -0.01544    0.00663    0.01336
  5 Pd    0.04245    0.01077    0.02878
  6 Pd    0.00133   -0.03731   -0.03079
  7 Pd    0.00065    0.00749   -0.04574
  8 Pd   -0.02588    0.00718   -0.01359
  9 Pd    0.01812   -0.03331   -0.03634
 10 Pd   -0.00201   -0.00380   -0.03053
 11 Pd    0.00937   -0.00027   -0.04708
 12 Pd   -0.01359    0.00306    0.03975
 13 Pd    0.02435   -0.01116    0.03804
 14 Pd    0.02639    0.00180    0.06442
 15 Pd    0.02692   -0.02370    0.03489
 16 Pd    0.00605    0.02785   -0.04115
 17 Au    0.02247    0.00576    0.08599
 18 Pd   -0.08312   -0.00203   -0.06587
 19 Pd    0.02197    0.01788   -0.03399
 20 Pd   -0.04058    0.00800    0.00117
 21 Au    0.00692    0.00197   -0.04976
 22 Pd   -0.00075   -0.00582   -0.03675
 23 Pd   -0.00992   -0.03691    0.01382
 24 Pd   -0.04803    0.00735   -0.00318
 25 Au   -0.01199    0.01301    0.04102
 26 Au   -0.03501   -0.00907    0.03759
 27 Au    0.00989    0.01908    0.04142
 28 Pd   -0.00140    0.00413   -0.01589
 29 Pd    0.04066    0.00197    0.00544
 30 Pd    0.00994   -0.08483    0.01030
 31 Pd    0.00029    0.00194   -0.03049
 32 Pd   -0.00586    0.00479   -0.04509
 33 Pd    0.00787    0.02929    0.00370
 34 Pd   -0.02176    0.00696    0.03183
 35 Pd   -0.01516   -0.00477    0.02435
 36 Pd   -0.02961    0.00282    0.02312
 37 Au    0.01744   -0.02867    0.04301
 38 Pd   -0.03359   -0.00258   -0.04735
 39 Au    0.05192    0.00019    0.05079
 40 Pd    0.00500    0.08012    0.01739

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990643   -0.004363   10.016207    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974195    2.025430   10.020164    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996788    1.999885   11.976895    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.973112    0.001463   11.967868    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008493   -0.016498   14.009260    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.961853    2.012931   13.972939    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988577    1.989865   16.031173    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.961788   -0.002587   16.047900    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985168   -0.003565   18.025460    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.952733    1.940678   18.078438    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990784    4.015012   10.033353    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970515    5.995597   10.037457    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.983180    6.022613   11.990553    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.989726    4.009309   11.987365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988673    4.029241   13.966475    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.966624    6.008205   13.972857    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975717    6.029482   16.017740    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.953454    4.011733   16.053818    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.923238    4.014991   18.052038    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.951569    6.078787   18.065717    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.921300    4.013576   19.809342    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.998594   -0.001466    9.915509    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.005449    2.026328   10.027502    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991701    2.016616   11.961122    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.004018   -0.010293   11.967296    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.978460   -0.015078   13.963546    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.010099    2.022659   13.991245    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.993592    2.007705   16.065080    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.009343   -0.009436   16.026792    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002384   -0.004397   18.051221    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.044912    1.966104   18.032005    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997824    4.014210   10.032148    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.006283    5.998520   10.015266    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003605    6.003899   11.966565    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983644    4.024022   11.978592    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.990732    4.025980   13.973079    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.011070    5.999428   13.986948    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.009607    6.011045   16.053293    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.022623    4.020647   16.059320    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.119560    4.013656   18.222714    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.044512    6.055974   18.040325    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:28:09  -118.199687  -2.71
iter:   2 12:28:59  -122.817493  -2.48  -2.50
iter:   3 12:29:48  -118.056442  -2.85  -1.93
iter:   4 12:30:36  -117.968812  -3.62  -2.77
iter:   5 12:31:26  -117.963966c -4.59  -3.15
iter:   6 12:32:14  -117.961907c -4.82  -3.24
iter:   7 12:33:03  -117.960810c -5.01  -3.36
iter:   8 12:33:53  -117.960675c -5.35  -3.59
iter:   9 12:34:42  -117.961580c -5.61  -3.60
iter:  10 12:35:30  -117.960512c -5.93  -3.72
iter:  11 12:36:06  -117.960460c -5.83  -3.86
iter:  12 12:36:41  -117.960304c -6.25  -4.02c
iter:  13 12:37:16  -117.960104c -6.44  -4.06c
iter:  14 12:37:51  -117.960112c -6.75  -4.23c
iter:  15 12:38:24  -117.959851c -6.68  -4.27c
iter:  16 12:38:59  -117.960028c -7.04  -4.11c
iter:  17 12:39:34  -117.960000c -7.21  -4.41c
iter:  18 12:40:10  -117.960007c -7.61c -4.48c

Converged after 18 iterations.

Dipole moment: (2.879734, 2.970746, 0.149846) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -196.059084
Potential:      +17.725768
External:        +0.000000
XC:             +64.844173
Entropy (-ST):   -2.348828
Local:           -3.296451
--------------------------
Free energy:   -119.134421
Extrapolated:  -117.960007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30447    1.35062
  0   309     -0.27625    1.22135
  0   310     -0.26123    1.14883
  0   311     -0.24186    1.05306

  1   308     -0.27564    1.21844
  1   309     -0.26042    1.14491
  1   310     -0.23950    1.04129
  1   311     -0.22326    0.96016


Fermi level: -0.23124

No gap

Forces in eV/Ang:
  0 Pd   -0.00023    0.00387   -0.01458
  1 Pd    0.00172    0.00358   -0.02248
  2 Pd    0.00077   -0.00076    0.01394
  3 Pd   -0.00735   -0.00587    0.00799
  4 Pd   -0.00426    0.00362   -0.01775
  5 Pd    0.02412    0.01375    0.03552
  6 Pd   -0.00168   -0.01507   -0.00789
  7 Pd    0.00117   -0.00231   -0.01291
  8 Pd    0.01699    0.00134   -0.03420
  9 Pd    0.01217    0.01115   -0.01274
 10 Pd   -0.00188   -0.00389    0.00294
 11 Pd    0.00422   -0.00085   -0.02490
 12 Pd    0.00755    0.00421    0.01064
 13 Pd    0.00124    0.00263   -0.00590
 14 Pd    0.01208   -0.01235    0.05280
 15 Pd    0.01876   -0.00762    0.02711
 16 Pd   -0.00775    0.01949   -0.00854
 17 Au   -0.00180   -0.00121    0.04461
 18 Pd   -0.02689   -0.00470   -0.04580
 19 Pd    0.01505   -0.00703   -0.01483
 20 Pd    0.00533    0.00059    0.01600
 21 Au    0.00503    0.00352   -0.03314
 22 Pd   -0.00625    0.00172   -0.02775
 23 Pd    0.00110    0.00611   -0.00234
 24 Pd   -0.00470    0.00203   -0.00078
 25 Au   -0.00356   -0.00662    0.05357
 26 Au   -0.01181    0.00057    0.00622
 27 Au    0.01881   -0.00092    0.03527
 28 Pd    0.00477   -0.00691   -0.00284
 29 Pd    0.02126    0.00155   -0.00240
 30 Pd   -0.01827   -0.03609    0.00241
 31 Pd    0.00254   -0.00428   -0.01394
 32 Pd   -0.00409   -0.00067   -0.02364
 33 Pd   -0.00407   -0.00118    0.00665
 34 Pd    0.00035   -0.00257    0.00825
 35 Pd   -0.01428   -0.00125    0.01461
 36 Pd   -0.02010    0.00623    0.01572
 37 Au    0.02066    0.00360    0.02715
 38 Pd   -0.02169    0.00453   -0.01966
 39 Au   -0.00511   -0.00350    0.04042
 40 Pd   -0.01788    0.03209   -0.00331

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990613   -0.004100   10.012129    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.973754    2.026772   10.016014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996446    1.998923   11.979046    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.974014    0.001076   11.966657    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008033   -0.015828   14.006144    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.965779    2.015471   13.978145    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989052    1.987679   16.028913    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.963364   -0.002941   16.044961    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986508   -0.003567   18.023146    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.953506    1.937741   18.077220    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990670    4.014764   10.033280    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970179    5.994649   10.033976    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.983638    6.024051   11.992151    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990514    4.009300   11.987220    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990975    4.027557   13.973800    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.970207    6.006373   13.976876    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975231    6.032054   16.015438    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.954862    4.011525   16.066705    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.912928    4.014613   18.044750    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.952717    6.081686   18.063500    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.915274    4.014107   19.803024    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999442   -0.001049    9.905664    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.005609    2.027245   10.023633    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.992022    2.015510   11.959595    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.001678   -0.009685   11.965730    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.977549   -0.015729   13.971504    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.006825    2.022627   13.992725    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.995606    2.009914   16.072800    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.008133   -0.010280   16.024260    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.006783   -0.004481   18.052600    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.045549    1.956728   18.033798    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998025    4.013847   10.029959    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.006794    5.997991   10.010452    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003464    6.005613   11.965605    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982881    4.023679   11.980306    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.988134    4.025725   13.976223    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.007005    6.000302   13.989041    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.012212    6.009123   16.060121    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.018859    4.020895   16.057413    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.128276    4.013283   18.236045    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.045226    6.064830   18.042301    ( 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 12:41:05  -118.191734  -3.14
iter:   2 12:41:41  -123.876886  -2.44  -2.49
iter:   3 12:42:17  -118.138915  -2.88  -1.88
iter:   4 12:42:53  -117.970134  -3.61  -2.64
iter:   5 12:43:29  -117.967676c -4.51  -3.38
iter:   6 12:44:03  -117.966301c -5.16  -3.35
iter:   7 12:44:40  -117.966253c -5.55  -3.63
iter:   8 12:45:15  -117.966038c -5.58  -3.57
iter:   9 12:45:51  -117.965886c -6.02  -3.92
iter:  10 12:46:27  -117.966081c -6.36  -4.00
iter:  11 12:47:03  -117.965879c -6.20  -4.07c
iter:  12 12:47:38  -117.965799c -6.59  -4.15c
iter:  13 12:48:14  -117.965847c -7.05  -4.23c
iter:  14 12:48:50  -117.965554c -6.70  -4.16c
iter:  15 12:49:26  -117.965600c -7.42c -4.53c

Converged after 15 iterations.

Dipole moment: (2.938864, 2.988696, 0.148989) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -197.146985
Potential:      +18.633420
External:        +0.000000
XC:             +65.013554
Entropy (-ST):   -2.346184
Local:           -3.292498
--------------------------
Free energy:   -119.138692
Extrapolated:  -117.965600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30556    1.34446
  0   309     -0.27943    1.22463
  0   310     -0.26415    1.15093
  0   311     -0.24466    1.05460

  1   308     -0.27970    1.22589
  1   309     -0.26287    1.14468
  1   310     -0.24259    1.04428
  1   311     -0.22591    0.96095


Fermi level: -0.23373

No gap

Forces in eV/Ang:
  0 Pd   -0.00028    0.00470   -0.00356
  1 Pd    0.00163   -0.00396   -0.01174
  2 Pd    0.00781    0.00606    0.00303
  3 Pd    0.01133    0.00347    0.00380
  4 Pd    0.00237    0.00134   -0.00971
  5 Pd    0.01372    0.00419    0.00929
  6 Pd   -0.01074   -0.01095   -0.00501
  7 Pd    0.00268    0.00097    0.00034
  8 Pd    0.02055    0.00137   -0.02578
  9 Pd    0.00396    0.00909    0.00193
 10 Pd   -0.00407   -0.00222    0.00488
 11 Pd    0.00599    0.00408   -0.01753
 12 Pd   -0.00018   -0.01160    0.00837
 13 Pd   -0.00523    0.00089    0.00061
 14 Pd    0.00262    0.00334    0.01521
 15 Pd    0.00016   -0.00946    0.01227
 16 Pd   -0.00655    0.00642   -0.00955
 17 Au   -0.00095    0.00469    0.01020
 18 Pd   -0.00239   -0.00253   -0.01160
 19 Pd    0.00614   -0.00876    0.00199
 20 Pd   -0.00577    0.00070    0.00440
 21 Au   -0.00134    0.00173   -0.01047
 22 Pd   -0.00281   -0.00013   -0.01873
 23 Pd   -0.00781   -0.00768   -0.00264
 24 Pd   -0.01043   -0.00207   -0.00776
 25 Au   -0.00494    0.00229    0.00102
 26 Au   -0.00207    0.00193   -0.00769
 27 Au    0.01023   -0.00396    0.01528
 28 Pd    0.01477    0.00363   -0.00689
 29 Pd    0.00246    0.00165    0.00567
 30 Pd   -0.00585   -0.01423    0.00233
 31 Pd    0.00383    0.00024   -0.01067
 32 Pd   -0.00426   -0.00026   -0.00796
 33 Pd   -0.00278    0.00403   -0.00200
 34 Pd    0.00693    0.00702    0.00450
 35 Pd   -0.00802    0.00163    0.00459
 36 Pd    0.00099   -0.00646   -0.00799
 37 Au    0.00244   -0.00043    0.01295
 38 Pd   -0.00869    0.00142   -0.00367
 39 Au   -0.01121   -0.00188    0.02129
 40 Pd   -0.00670    0.00886    0.00009

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.829    17.829   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.009    88.009   1.4% ||
Hamiltonian:                                12.862     0.065   0.0% |
 Atomic:                                     3.131     2.248   0.0% |
  XC Correction:                             0.884     0.884   0.0% |
 Calculate atomic Hamiltonians:              6.556     6.556   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 3.064     3.064   0.0% |
LCAO initialization:                        64.643     0.386   0.0% |
 LCAO eigensolver:                           6.160     0.002   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.392     0.392   0.0% |
  Potential matrix:                          5.645     5.645   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              56.759    56.759   0.9% |
 Set positions (LCAO WFS):                   1.338     0.296   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.717     0.717   0.0% |
  ST tci:                                    0.250     0.250   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                0.441     0.441   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                6126.541   494.908   7.8% |--|
 Davidson:                                4887.775   964.525  15.2% |-----|
  Apply H:                                 473.067   461.389   7.3% |--|
   HMM T:                                   11.678    11.678   0.2% |
  Subspace diag:                           820.688     0.039   0.0% |
   calc_h_matrix:                          589.767   131.594   2.1% ||
    Apply H:                               458.172   446.629   7.0% |--|
     HMM T:                                 11.543    11.543   0.2% |
   diagonalize:                             21.921    21.921   0.3% |
   rotate_psi:                             208.962   208.962   3.3% ||
  calc. matrices:                         1717.633   818.117  12.9% |----|
   Apply H:                                899.516   877.489  13.8% |-----|
    HMM T:                                  22.028    22.028   0.3% |
  diagonalize:                             486.157   486.157   7.7% |--|
  rotate_psi:                              425.706   425.706   6.7% |--|
 Density:                                  436.371     0.007   0.0% |
  Atomic density matrices:                   1.741     1.741   0.0% |
  Mix:                                     175.579   175.579   2.8% ||
  Multipole moments:                         0.130     0.130   0.0% |
  Pseudo density:                          258.914   258.906   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              288.410     1.188   0.0% |
  Atomic:                                   78.175    59.631   0.9% |
   XC Correction:                           18.544    18.544   0.3% |
  Calculate atomic Hamiltonians:           144.328   144.328   2.3% ||
  Communicate:                               0.098     0.098   0.0% |
  Poisson:                                   0.770     0.770   0.0% |
  XC 3D grid:                               63.851    63.851   1.0% |
 Orthonormalize:                            19.076     0.003   0.0% |
  calc_s_matrix:                             2.870     2.870   0.0% |
  inverse-cholesky:                          0.334     0.334   0.0% |
  projections:                              10.851    10.851   0.2% |
  rotate_psi_s:                              5.018     5.018   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.855    30.855   0.5% |
-------------------------------------------------------------------
Total:                                              6341.223 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 12:49:37 2023
