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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 11:15:21 2023
Arch:   x86_64
Pid:    590
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: 183.71 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     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 Au     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 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     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 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:47  -152.244917
iter:   2 11:18:39  -142.838369  -1.30  -1.21
iter:   3 11:19:31  -146.278642  -1.49  -1.27
iter:   4 11:20:23  -161.283088  -1.02  -1.26
iter:   5 11:21:15  -140.962836  -0.57  -1.25
iter:   6 11:22:07  -127.078540  -1.62  -1.66
iter:   7 11:22:59  -120.261781  -1.60  -1.78
iter:   8 11:23:51  -119.946202  -2.44  -1.81
iter:   9 11:24:43  -119.694188  -2.16  -1.89
iter:  10 11:25:36  -117.854236  -2.45  -1.95
iter:  11 11:26:28  -117.748369  -2.61  -2.11
iter:  12 11:27:21  -117.789605c -2.87  -2.21
iter:  13 11:28:12  -117.601532c -3.40  -2.26
iter:  14 11:29:04  -117.481338  -3.13  -2.38
iter:  15 11:29:56  -117.585766c -3.59  -2.60
iter:  16 11:30:46  -117.488348c -3.77  -2.54
iter:  17 11:31:36  -117.460604c -4.17  -2.69
iter:  18 11:32:28  -117.447842c -3.77  -2.83
iter:  19 11:33:19  -117.445789c -4.50  -3.11
iter:  20 11:34:10  -117.445101c -4.98  -3.16
iter:  21 11:35:01  -117.443368c -4.83  -3.29
iter:  22 11:35:52  -117.443340c -5.24  -3.51
iter:  23 11:36:43  -117.446040c -5.64  -3.73
iter:  24 11:37:34  -117.443383c -5.85  -3.41
iter:  25 11:38:25  -117.443318c -6.22  -3.83
iter:  26 11:39:17  -117.443303c -6.15  -3.93
iter:  27 11:40:07  -117.443207c -6.40  -4.03c
iter:  28 11:40:58  -117.443197c -6.91  -4.15c
iter:  29 11:41:49  -117.443716c -6.53  -4.20c
iter:  30 11:42:40  -117.443244c -6.59  -3.85
iter:  31 11:43:31  -117.443304c -6.94  -4.26c
iter:  32 11:44:21  -117.443331c -7.45c -4.63c

Converged after 32 iterations.

Dipole moment: (-5.842897, 0.068385, 0.247198) |e|*Ang

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

Kinetic:       -187.884681
Potential:      +15.054191
External:        +0.000000
XC:             +59.597249
Entropy (-ST):   -2.269847
Local:           -3.075166
--------------------------
Free energy:   -118.578254
Extrapolated:  -117.443331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27563    1.39111
  0   307     -0.24003    1.23084
  0   308     -0.21006    1.08505
  0   309     -0.18240    0.94699

  1   306     -0.23658    1.21447
  1   307     -0.20540    1.06185
  1   308     -0.16781    0.87465
  1   309     -0.12993    0.69463


Fermi level: -0.19301

No gap

Forces in eV/Ang:
  0 Pd   -0.11109    0.00089   -0.02888
  1 Pd   -0.00096    0.14356    0.13497
  2 Pd    0.03424    0.11863   -0.19171
  3 Au    0.15274    0.21152   -0.09486
  4 Au    0.18721    0.17729    0.00943
  5 Pd    0.24971    0.16388    0.12948
  6 Pd    0.07409   -0.04769    0.19383
  7 Pd    0.11030   -0.00381    0.33601
  8 Pd    0.15258    0.00012   -0.06412
  9 Pd    0.13445   -0.09172    0.07209
 10 Pd    0.01733    0.00047    0.09298
 11 Au   -0.00565   -0.18210   -0.46429
 12 Pd   -0.17847   -0.11234   -0.32515
 13 Pd    0.11847   -0.15819   -0.08618
 14 Au    0.19758   -0.17889   -0.01745
 15 Pd    0.28716   -0.17156    0.11466
 16 Pd    0.19858    0.05194    0.33008
 17 Pd    0.26770    0.00527   -0.00701
 18 Au   -0.10812    0.00032    0.60872
 19 Pd    0.13304    0.08280    0.09030
 20 Pd    0.06158    0.00191   -1.05448
 21 Pd    0.10199   -0.00062    0.02771
 22 Au    0.00682   -0.00114   -0.30317
 23 Pd   -0.01259    0.10862    0.08284
 24 Pd   -0.10203   -0.03493   -0.23144
 25 Pd   -0.14347    0.12265    0.04335
 26 Pd   -0.28083    0.14168   -0.15590
 27 Pd   -0.07896    0.08020    0.04341
 28 Au   -0.16046    0.15342    0.46561
 29 Pd   -0.13555    0.00053   -0.11395
 30 Pd   -0.11684    0.02724   -0.07161
 31 Pd   -0.02021    0.00082    0.13260
 32 Pd    0.00686   -0.00164    0.22422
 33 Pd    0.16858   -0.10695   -0.05574
 34 Pd   -0.10839    0.02967   -0.18269
 35 Pd   -0.14196   -0.12362   -0.00376
 36 Au   -0.35362   -0.17855   -0.17957
 37 Pd   -0.21240   -0.07256    0.17629
 38 Pd   -0.24451   -0.12426    0.30522
 39 Pd   -0.01583   -0.00177    0.07026
 40 Pd   -0.11708   -0.03128   -0.02547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.977100    0.000089    9.997112    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993560    2.019804   10.013497    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991633    2.017311   11.986276    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.008931    0.021152   11.995961    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.006930    0.017729   14.011838    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.018628    2.021835   14.023842    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995618    2.000678   16.035726    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004687   -0.000381   16.049943    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.003467    0.000012   18.015377    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007102    1.996276   18.028998    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989942    4.010942   10.009298    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993091    5.998133    9.953571    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.970362    6.005108   11.972933    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005504    3.995076   11.996830    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.007967    3.993006   14.009150    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.022372    5.999186   14.022361    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.008067    6.021537   16.049350    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.020426    4.011421   16.015641    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.977397    4.010927   18.082662    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006960    6.024622   18.030820    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999815    4.011085   19.921789    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.009303   -0.000062   10.002771    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.983444    2.005333    9.969683    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997845    2.016310   12.013732    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972558   -0.003493   11.982303    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984757    0.012265   14.015229    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.954678    2.019616   13.995305    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.991208    2.013468   16.020683    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.966716    0.015342   16.062904    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.985549    0.000053   18.010394    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971078    2.008171   18.014628    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997083    4.010976   10.013260    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983448    6.016178   10.022422    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015962    6.005647   11.999873    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971923    4.013862   11.987179    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984908    3.998533   14.010519    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.947400    5.998487   13.992937    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.977864    6.009086   16.033971    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.958311    3.998469   16.046864    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.997521    4.010717   18.028816    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.971054    6.013215   18.019243    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:45:40  -127.972981  -1.41
iter:   2 11:46:31  -187.220367  -0.94  -1.72
iter:   3 11:47:22  -124.143824  -1.48  -1.30
iter:   4 11:48:13  -118.953944  -2.03  -1.90
iter:   5 11:49:05  -118.165376  -2.74  -2.28
iter:   6 11:49:57  -118.069932  -3.37  -2.43
iter:   7 11:50:49  -117.903068c -2.83  -2.45
iter:   8 11:51:41  -117.759949  -3.73  -2.49
iter:   9 11:52:33  -117.708889c -3.68  -2.73
iter:  10 11:53:25  -117.701009c -3.79  -2.88
iter:  11 11:54:18  -117.698386c -4.63  -3.02
iter:  12 11:55:10  -117.703232c -4.71  -3.08
iter:  13 11:56:02  -117.694359c -5.10  -3.03
iter:  14 11:56:54  -117.695913c -4.73  -3.22
iter:  15 11:57:46  -117.695123c -4.94  -3.29
iter:  16 11:58:38  -117.694960c -5.08  -3.41
iter:  17 11:59:29  -117.694465c -5.31  -3.59
iter:  18 12:00:21  -117.695563c -5.21  -3.72
iter:  19 12:01:13  -117.693679c -5.86  -3.50
iter:  20 12:02:05  -117.693279c -5.91  -3.79
iter:  21 12:02:56  -117.693291c -6.69  -3.99
iter:  22 12:03:47  -117.693205c -6.17  -4.02c
iter:  23 12:04:39  -117.693322c -6.38  -4.15c
iter:  24 12:05:31  -117.693393c -6.81  -4.28c
iter:  25 12:06:23  -117.693672c -6.76  -4.32c
iter:  26 12:07:15  -117.693443c -6.88  -4.01c
iter:  27 12:08:07  -117.693394c -7.42c -4.65c

Converged after 27 iterations.

Dipole moment: (-7.815947, -2.779305, 0.240805) |e|*Ang

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

Kinetic:       -191.784771
Potential:      +18.321443
External:        +0.000000
XC:             +59.998906
Entropy (-ST):   -2.283867
Local:           -3.087038
--------------------------
Free energy:   -118.835328
Extrapolated:  -117.693394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27359    1.36142
  0   307     -0.23901    1.20277
  0   308     -0.21545    1.08760
  0   309     -0.19527    0.98691

  1   306     -0.24224    1.21818
  1   307     -0.20879    1.05445
  1   308     -0.17861    0.90389
  1   309     -0.13908    0.71415


Fermi level: -0.19789

No gap

Forces in eV/Ang:
  0 Pd   -0.00546   -0.00616   -0.02664
  1 Pd    0.02751    0.08262    0.00177
  2 Pd   -0.06671    0.00615   -0.06109
  3 Au    0.00306   -0.12960   -0.08825
  4 Au   -0.05412   -0.05391    0.03424
  5 Pd    0.05723   -0.00077    0.09802
  6 Pd    0.02953    0.08302    0.11336
  7 Pd    0.02448    0.01821    0.08411
  8 Pd    0.10119    0.00992    0.05799
  9 Pd    0.06533   -0.08809    0.00055
 10 Pd    0.00225   -0.02115   -0.01590
 11 Au    0.02053   -0.02737   -0.20492
 12 Pd    0.07853    0.02118   -0.00526
 13 Pd    0.03148    0.06582   -0.05701
 14 Au   -0.04728    0.04580    0.09003
 15 Pd    0.03056    0.00908   -0.06491
 16 Pd   -0.02891   -0.05853    0.02968
 17 Pd   -0.03962   -0.01591    0.17687
 18 Au   -0.21209   -0.01485    0.16401
 19 Pd    0.06463    0.09108    0.05564
 20 Pd    0.14449   -0.00173   -0.50293
 21 Pd    0.01605   -0.00773   -0.01920
 22 Au   -0.02472    0.02296   -0.21360
 23 Pd    0.08931    0.02767   -0.05336
 24 Pd    0.00654    0.07000    0.00573
 25 Pd   -0.00323    0.01120    0.08925
 26 Pd   -0.03095    0.00077   -0.02454
 27 Pd   -0.03508    0.01779    0.04399
 28 Au    0.01337   -0.06566   -0.10720
 29 Pd   -0.10089    0.00957    0.07707
 30 Pd   -0.08138    0.05781    0.08153
 31 Pd   -0.00192   -0.02047    0.00264
 32 Pd   -0.02641   -0.01706    0.02299
 33 Pd   -0.14252    0.00492   -0.10569
 34 Pd    0.00199   -0.10018   -0.06862
 35 Pd   -0.00739   -0.02928    0.00131
 36 Au    0.07368    0.03879    0.19507
 37 Pd    0.01190    0.00323    0.04713
 38 Pd    0.02404    0.01397    0.09597
 39 Pd    0.08268   -0.01359    0.03886
 40 Pd   -0.08381   -0.03843    0.02309

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973734   -0.000652    9.993114    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.996942    2.033508   10.016984    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984204    2.020945   11.974072    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.013008    0.010230   11.982740    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.004763    0.015347   14.016305    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.031759    2.025707   14.039112    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.001068    2.009801   16.054452    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010387    0.001782   16.068490    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.019688    0.001243   18.021003    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.018444    1.983149   18.030812    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990640    4.008335   10.009581    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.995496    5.990336    9.916961    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975763    6.005010   11.964410    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.012269    3.999394   11.987685    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.006897    3.994345   14.019873    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.033108    5.996156   14.017101    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.009297    6.015549   16.061015    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.022002    4.009580   16.037367    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.948524    4.009096   18.117703    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.018182    6.037902   18.039894    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.019193    4.010918   19.833998    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.013759   -0.001033   10.001065    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.980548    2.008148    9.935901    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.008597    2.022365   12.009132    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970897    0.004328   11.977409    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980883    0.016621   14.027327    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.944048    2.023141   13.988493    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.984953    2.017612   16.027180    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.964486    0.010927   16.060906    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.969777    0.001251   18.017177    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.958175    2.015987   18.022987    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.996356    4.008462   10.016797    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.980345    6.014026   10.030696    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002400    6.003668   11.985439    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.969545    4.002178   11.974260    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.980556    3.991915   14.010590    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.947960    5.998967   14.012739    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.974194    6.007729   16.044073    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.955368    3.997190   16.066134    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.007373    4.008992   18.035328    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.957845    6.007700   18.021485    ( 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 12:09:26  -123.929780  -1.84
iter:   2 12:10:18  -171.139475  -1.14  -1.83
iter:   3 12:11:09  -122.518535  -1.69  -1.37
iter:   4 12:12:00  -118.423418  -2.24  -2.02
iter:   5 12:12:51  -117.963483  -3.00  -2.45
iter:   6 12:13:43  -117.926593  -3.83  -2.63
iter:   7 12:14:34  -117.837984c -3.23  -2.67
iter:   8 12:15:20  -117.790396c -4.36  -2.71
iter:   9 12:16:11  -117.772822c -4.19  -2.92
iter:  10 12:17:04  -117.768384c -4.22  -3.11
iter:  11 12:17:56  -117.766691c -5.01  -3.26
iter:  12 12:18:49  -117.767101c -5.00  -3.37
iter:  13 12:19:41  -117.769864c -5.37  -3.38
iter:  14 12:20:30  -117.767577c -4.96  -3.30
iter:  15 12:21:21  -117.766299c -5.56  -3.43
iter:  16 12:22:11  -117.766496c -5.84  -3.65
iter:  17 12:23:02  -117.765726c -5.67  -3.64
iter:  18 12:23:52  -117.765649c -5.81  -3.95
iter:  19 12:24:44  -117.765602c -5.99  -3.98
iter:  20 12:25:31  -117.765352c -6.20  -3.86
iter:  21 12:26:21  -117.765272c -6.94  -4.29c
iter:  22 12:27:13  -117.765239c -7.02  -4.45c
iter:  23 12:28:03  -117.765260c -7.33  -4.55c
iter:  24 12:28:55  -117.765305c -7.47c -4.67c

Converged after 24 iterations.

Dipole moment: (-8.527236, -2.669640, 0.232180) |e|*Ang

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

Kinetic:       -193.780679
Potential:      +19.854912
External:        +0.000000
XC:             +60.377257
Entropy (-ST):   -2.282682
Local:           -3.075453
--------------------------
Free energy:   -118.906646
Extrapolated:  -117.765305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28287    1.36623
  0   307     -0.24681    1.20101
  0   308     -0.22394    1.08920
  0   309     -0.20588    0.99915

  1   306     -0.25040    1.21816
  1   307     -0.21660    1.05269
  1   308     -0.18923    0.91610
  1   309     -0.14903    0.72237


Fermi level: -0.20605

No gap

Forces in eV/Ang:
  0 Pd    0.01283   -0.00309   -0.02768
  1 Pd    0.02547    0.01043   -0.00829
  2 Pd    0.00855   -0.03596    0.03921
  3 Au   -0.04513   -0.00766   -0.00598
  4 Au    0.03206    0.01481    0.00542
  5 Pd   -0.09079   -0.05457   -0.03352
  6 Pd   -0.03711    0.02226    0.04570
  7 Pd   -0.05841   -0.02386   -0.07579
  8 Pd   -0.01600    0.00187    0.03934
  9 Pd   -0.00026   -0.07769   -0.02027
 10 Pd   -0.00233    0.00064   -0.04784
 11 Au   -0.01044    0.00866   -0.13779
 12 Pd    0.03942    0.00551    0.05715
 13 Pd   -0.05829    0.03685    0.02001
 14 Au   -0.02202    0.01374    0.01064
 15 Pd   -0.04151    0.02105    0.00286
 16 Pd    0.01009   -0.04147    0.04501
 17 Pd   -0.09459    0.04090    0.14257
 18 Au   -0.20011    0.00984   -0.00945
 19 Pd   -0.01514    0.08841   -0.02649
 20 Pd    0.13707   -0.01189   -0.02475
 21 Pd   -0.00035    0.01066   -0.04596
 22 Au   -0.01247   -0.00649   -0.15886
 23 Pd   -0.00751   -0.06422   -0.05862
 24 Pd    0.00761    0.00489    0.04949
 25 Pd   -0.00223   -0.03334   -0.01300
 26 Pd    0.06846   -0.01029    0.06627
 27 Pd    0.06620   -0.01365    0.04245
 28 Au    0.05200    0.03869    0.02197
 29 Pd    0.04417    0.01383    0.09414
 30 Pd   -0.06559   -0.06534    0.05635
 31 Pd    0.01164   -0.01495   -0.07878
 32 Pd   -0.01383   -0.01126   -0.00186
 33 Pd    0.00895    0.02293    0.02086
 34 Pd    0.04127    0.02971    0.04755
 35 Pd    0.05224    0.06458    0.01461
 36 Au    0.01518   -0.02254   -0.02946
 37 Pd    0.01258   -0.00511   -0.00873
 38 Pd    0.03620   -0.00155   -0.01860
 39 Pd    0.16737   -0.00588   -0.05329
 40 Pd   -0.05233    0.04903    0.04690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973565   -0.001217    9.988553    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.000877    2.039539   10.017874    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.983323    2.018530   11.973968    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.009865    0.007610   11.977682    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.009117    0.017556   14.018265    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.026459    2.021472   14.040348    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998744    2.014683   16.066363    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005874   -0.000426   16.067039    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.023395    0.001810   18.026790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.022496    1.969738   18.029418    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990678    4.007675   10.004659    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994917    5.987963    9.887446    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980754    6.004900   11.966586    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.008124    4.003910   11.986882    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.005295    3.995175   14.024042    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.033146    5.996653   14.016689    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.012113    6.009332   16.071730    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.013102    4.013883   16.060174    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.916207    4.009732   18.130461    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.020449    6.052554   18.039945    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.041137    4.009489   19.799410    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.015641   -0.000064    9.995377    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.978311    2.008178    9.905763    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010680    2.017260   12.001499    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970657    0.006888   11.980321    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.978596    0.014744   14.029510    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.947238    2.023852   13.993317    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990425    2.017705   16.034274    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.968907    0.015203   16.065930    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.969608    0.003214   18.029387    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.946081    2.010723   18.031491    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997383    4.006005   10.009429    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.977890    6.012087   10.034273    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000700    6.005100   11.983435    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973004    4.002542   11.974989    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984524    3.996805   14.012298    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.947606    5.995305   14.013730    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.973253    6.006276   16.047054    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.957191    3.995841   16.071389    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.029666    4.007804   18.031383    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.947216    6.011680   18.027449    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:30:21  -120.539733  -2.33
iter:   2 12:31:13  -153.523158  -1.44  -1.99
iter:   3 12:32:05  -121.025680  -2.02  -1.47
iter:   4 12:32:55  -117.956932  -2.49  -2.07
iter:   5 12:33:46  -117.822396  -3.32  -2.69
iter:   6 12:34:38  -117.809431c -4.07  -2.96
iter:   7 12:35:29  -117.806202c -4.49  -3.10
iter:   8 12:36:18  -117.801692c -4.71  -3.11
iter:   9 12:37:09  -117.798368c -4.66  -3.23
iter:  10 12:38:01  -117.796541c -4.94  -3.40
iter:  11 12:38:48  -117.796523c -5.68  -3.60
iter:  12 12:39:38  -117.799023c -5.39  -3.65
iter:  13 12:40:30  -117.796331c -5.48  -3.36
iter:  14 12:41:20  -117.796130c -6.20  -3.90
iter:  15 12:42:12  -117.795901c -6.31  -3.89
iter:  16 12:43:04  -117.795712c -6.34  -4.14c
iter:  17 12:43:54  -117.795686c -6.60  -4.13c
iter:  18 12:44:47  -117.795691c -7.17  -4.46c
iter:  19 12:45:39  -117.795826c -7.03  -4.50c
iter:  20 12:46:31  -117.795774c -7.17  -4.39c
iter:  21 12:47:22  -117.795772c -7.64c -4.78c

Converged after 21 iterations.

Dipole moment: (-8.391731, -2.909363, 0.226015) |e|*Ang

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

Kinetic:       -196.623629
Potential:      +22.173356
External:        +0.000000
XC:             +60.870222
Entropy (-ST):   -2.276045
Local:           -3.077698
--------------------------
Free energy:   -118.933795
Extrapolated:  -117.795772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29293    1.37550
  0   307     -0.25513    1.20298
  0   308     -0.23104    1.08515
  0   309     -0.21407    1.00054

  1   306     -0.25939    1.22329
  1   307     -0.22503    1.05527
  1   308     -0.19780    0.91934
  1   309     -0.15583    0.71722


Fermi level: -0.21396

No gap

Forces in eV/Ang:
  0 Pd    0.00224   -0.00135   -0.01462
  1 Pd    0.00272   -0.01052   -0.01509
  2 Pd   -0.02193   -0.01194   -0.00459
  3 Au   -0.01315   -0.01903   -0.03130
  4 Au   -0.02177   -0.01968    0.02188
  5 Pd   -0.01909    0.02445   -0.00967
  6 Pd   -0.02198    0.00389    0.02216
  7 Pd   -0.01336   -0.00406   -0.07324
  8 Pd   -0.04807   -0.00084    0.04191
  9 Pd   -0.02704   -0.01643   -0.01708
 10 Pd   -0.01358   -0.00191   -0.03011
 11 Au   -0.00243    0.01809   -0.04057
 12 Pd    0.02740    0.01240    0.01554
 13 Pd   -0.01581    0.02417    0.01154
 14 Au    0.01751   -0.00157    0.01130
 15 Pd   -0.03894   -0.00702    0.02507
 16 Pd   -0.03676    0.00554    0.01262
 17 Pd   -0.04174   -0.00689    0.06210
 18 Au   -0.03343    0.00365    0.04055
 19 Pd   -0.02577    0.02705   -0.00616
 20 Pd    0.04912   -0.00797    0.04347
 21 Pd   -0.00992   -0.00673   -0.03390
 22 Au    0.01693   -0.00355   -0.04606
 23 Pd    0.00389   -0.01391   -0.00841
 24 Pd    0.01932    0.01262    0.01119
 25 Pd    0.01441   -0.01079   -0.01575
 26 Pd    0.03210   -0.01451    0.03558
 27 Pd   -0.00238   -0.01508   -0.03339
 28 Au    0.03415   -0.02339   -0.00213
 29 Pd    0.04889   -0.00523    0.05043
 30 Pd   -0.02498   -0.08536    0.07567
 31 Pd    0.01189    0.00459   -0.04162
 32 Pd    0.00318    0.00007   -0.00418
 33 Pd   -0.01010    0.01204   -0.00636
 34 Pd    0.01757   -0.02230    0.00292
 35 Pd   -0.02357   -0.01374    0.01796
 36 Au    0.03861    0.03981   -0.01161
 37 Pd    0.02405    0.02812   -0.02424
 38 Pd    0.03169    0.01399   -0.06902
 39 Pd    0.09695    0.00564   -0.05127
 40 Pd   -0.02965    0.08827    0.04336

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973222   -0.001634    9.984689    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002720    2.041382   10.016704    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979507    2.016747   11.971763    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.007830    0.003982   11.970406    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.007817    0.015843   14.022329    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.023902    2.024449   14.040908    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995558    2.017257   16.075179    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003372   -0.001533   16.058676    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.019420    0.001958   18.034717    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.021186    1.962016   18.026936    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988873    4.007009    9.999201    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994555    5.988631    9.868410    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.985995    6.006253   11.967775    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005493    4.008531   11.987315    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.007841    3.994730   14.027663    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.029364    5.995033   14.020095    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.008504    6.007929   16.078743    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005432    4.014111   16.077574    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.899043    4.010311   18.144691    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.018755    6.062145   18.040052    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.056478    4.007915   19.785023    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.015473   -0.000793    9.988788    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.979829    2.007890    9.886487    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.012628    2.014519   11.997887    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972867    0.009930   11.981692    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979184    0.013356   14.028987    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.951073    2.022734   13.998833    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.991053    2.016164   16.032347    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.974422    0.013373   16.068529    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.974875    0.003167   18.040421    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.937489    1.997678   18.045214    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999264    4.005716   10.001957    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.977377    6.011335   10.036117    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998287    6.006754   11.980668    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.976031    3.998726   11.974079    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.981625    3.995473   14.015361    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.951867    5.999278   14.013278    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.975413    6.009478   16.045854    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.961234    3.996912   16.065640    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.050936    4.008104   18.023616    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.938390    6.024898   18.035510    ( 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 12:48:41  -118.565173  -2.61
iter:   2 12:49:31  -130.853724  -1.98  -2.26
iter:   3 12:50:24  -118.492358  -2.46  -1.71
iter:   4 12:51:17  -117.825906  -3.07  -2.38
iter:   5 12:52:06  -117.822361  -3.89  -3.06
iter:   6 12:52:59  -117.815994c -4.64  -3.07
iter:   7 12:53:52  -117.812439c -5.13  -3.24
iter:   8 12:54:43  -117.810899c -4.73  -3.39
iter:   9 12:55:33  -117.810763c -5.36  -3.64
iter:  10 12:56:24  -117.810349c -5.81  -3.66
iter:  11 12:57:16  -117.810124c -5.75  -3.79
iter:  12 12:58:07  -117.810067c -6.02  -3.95
iter:  13 12:58:59  -117.810000c -6.40  -4.13c
iter:  14 12:59:51  -117.809947c -6.54  -3.88
iter:  15 13:00:41  -117.809912c -6.63  -4.27c
iter:  16 13:01:33  -117.809947c -6.88  -4.39c
iter:  17 13:02:24  -117.809930c -7.38  -4.49c
iter:  18 13:03:14  -117.809917c -7.54c -4.58c

Converged after 18 iterations.

Dipole moment: (-8.042242, -2.561128, 0.220829) |e|*Ang

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

Kinetic:       -199.284358
Potential:      +24.352504
External:        +0.000000
XC:             +61.336449
Entropy (-ST):   -2.269987
Local:           -3.079518
--------------------------
Free energy:   -118.944910
Extrapolated:  -117.809917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30131    1.38592
  0   307     -0.26226    1.20861
  0   308     -0.23658    1.08315
  0   309     -0.21891    0.99501

  1   306     -0.26679    1.23019
  1   307     -0.23122    1.05650
  1   308     -0.20414    0.92130
  1   309     -0.16042    0.71099


Fermi level: -0.21991

No gap

Forces in eV/Ang:
  0 Pd   -0.00327   -0.00302   -0.01113
  1 Pd   -0.00688   -0.00788   -0.00357
  2 Pd    0.00471   -0.00349   -0.00197
  3 Au   -0.00245    0.00682    0.01114
  4 Au    0.00955    0.00976   -0.01081
  5 Pd   -0.01126   -0.00060   -0.01959
  6 Pd   -0.01702   -0.01091    0.01435
  7 Pd    0.00787    0.00625    0.00196
  8 Pd   -0.02741   -0.00010    0.02997
  9 Pd   -0.00886    0.00464   -0.00475
 10 Pd   -0.00100    0.00725   -0.00849
 11 Au   -0.00291    0.00171    0.01057
 12 Pd    0.00108   -0.00379   -0.01074
 13 Pd    0.00892   -0.00122   -0.02094
 14 Au    0.00620   -0.00095   -0.00427
 15 Pd   -0.01068   -0.00416    0.02315
 16 Pd   -0.02570    0.00283    0.02031
 17 Pd    0.00313   -0.00090    0.02347
 18 Au    0.00699    0.00555    0.03749
 19 Pd   -0.00892   -0.00839   -0.00227
 20 Pd    0.02405   -0.00313    0.03445
 21 Pd    0.00165   -0.00287   -0.01290
 22 Au    0.00730   -0.00835    0.01189
 23 Pd   -0.00091    0.00787    0.00445
 24 Pd    0.00324    0.00550   -0.02033
 25 Pd    0.00207    0.00327   -0.02899
 26 Pd    0.00618   -0.00833    0.00501
 27 Pd   -0.00003   -0.02367   -0.00957
 28 Au   -0.01327    0.00366   -0.00695
 29 Pd   -0.00347   -0.00082   -0.00219
 30 Pd    0.00531   -0.03891    0.02880
 31 Pd    0.00392    0.00842   -0.00182
 32 Pd    0.01243    0.00578    0.00456
 33 Pd    0.00405   -0.01085    0.00669
 34 Pd   -0.00888   -0.00507    0.00996
 35 Pd   -0.00578    0.00713    0.00406
 36 Au    0.00254   -0.00540   -0.03892
 37 Pd    0.00516    0.01426   -0.01539
 38 Pd    0.02237    0.00530   -0.01175
 39 Pd    0.00586    0.00525   -0.02269
 40 Pd    0.00587    0.04056    0.03548

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972842   -0.002082    9.982653    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002331    2.040949   10.016071    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979403    2.015939   11.971256    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.007060    0.003872   11.970509    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.008740    0.016664   14.021693    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.021955    2.024505   14.038761    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.993015    2.016639   16.078562    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003787   -0.000980   16.057678    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.015822    0.002003   18.039701    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.020125    1.960971   18.025943    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988510    4.007730    9.997197    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994175    5.988908    9.866035    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987245    6.006081   11.966928    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006037    4.009373   11.984796    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.008653    3.994780   14.027944    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.027454    5.994466   14.023118    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.004880    6.007722   16.082331    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004228    4.014164   16.083818    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.896141    4.011050   18.151403    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.017569    6.063043   18.039830    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.062391    4.007276   19.785820    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.015679   -0.001209    9.986116    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.980774    2.006891    9.884098    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.013009    2.014886   11.997518    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.973613    0.011222   11.979705    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979511    0.013433   14.025648    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.952566    2.021525   14.000398    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.991328    2.013109   16.031255    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.973849    0.013521   16.067747    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.975066    0.003150   18.042265    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.936486    1.991186   18.050965    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000028    4.006561   10.000401    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.978658    6.011829   10.036931    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998046    6.005803   11.980891    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.975567    3.997445   11.975183    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.980778    3.996364   14.016318    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.953070    5.999198   14.009035    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.976437    6.011605   16.043928    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.964710    3.997741   16.063633    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.055412    4.008706   18.019750    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.937474    6.031599   18.041094    ( 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 13:04:34  -117.897091  -3.46
iter:   2 13:05:27  -119.708561  -2.96  -2.73
iter:   3 13:06:16  -117.843539  -3.30  -2.09
iter:   4 13:07:08  -117.814278  -4.24  -3.00
iter:   5 13:08:00  -117.813909c -5.03  -3.63
iter:   6 13:08:47  -117.813480c -5.57  -3.66
iter:   7 13:09:30  -117.813236c -5.66  -3.90
iter:   8 13:10:21  -117.813083c -6.20  -4.02c
iter:   9 13:11:10  -117.813130c -6.38  -4.13c
iter:  10 13:12:02  -117.812949c -6.60  -4.18c
iter:  11 13:12:56  -117.813032c -6.67  -4.04c
iter:  12 13:13:46  -117.813053c -7.00  -4.43c
iter:  13 13:14:39  -117.813018c -7.39  -4.62c
iter:  14 13:15:31  -117.813009c -7.27  -4.68c
iter:  15 13:16:22  -117.812982c -7.79c -4.82c

Converged after 15 iterations.

Dipole moment: (-7.911409, -2.652248, 0.220159) |e|*Ang

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

Kinetic:       -200.369433
Potential:      +25.285056
External:        +0.000000
XC:             +61.494522
Entropy (-ST):   -2.268568
Local:           -3.088843
--------------------------
Free energy:   -118.947266
Extrapolated:  -117.812982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30313    1.38942
  0   307     -0.26380    1.21124
  0   308     -0.23747    1.08262
  0   309     -0.21917    0.99130

  1   306     -0.26825    1.23239
  1   307     -0.23215    1.05616
  1   308     -0.20532    0.92221
  1   309     -0.16082    0.70830


Fermi level: -0.22091

No gap

Forces in eV/Ang:
  0 Pd    0.00142   -0.00197   -0.01222
  1 Pd   -0.00381   -0.00569   -0.00665
  2 Pd    0.00141    0.01000   -0.00992
  3 Au    0.00814   -0.00044   -0.00400
  4 Au   -0.00120   -0.00094    0.00089
  5 Pd    0.00096    0.01168    0.00087
  6 Pd   -0.00428   -0.00538    0.00905
  7 Pd   -0.00744    0.00180    0.00986
  8 Pd   -0.01527   -0.00073    0.02011
  9 Pd   -0.00549    0.00868    0.00593
 10 Pd   -0.00420    0.00126   -0.00507
 11 Au    0.00154    0.00295    0.01251
 12 Pd    0.00107   -0.00527   -0.01044
 13 Pd    0.00328   -0.00372   -0.00918
 14 Au    0.01193   -0.00523   -0.00313
 15 Pd   -0.00546   -0.00409    0.01232
 16 Pd   -0.01318    0.00996    0.01067
 17 Pd   -0.00021   -0.00579    0.00050
 18 Au    0.00953    0.00069    0.03041
 19 Pd   -0.00399   -0.00898    0.00275
 20 Pd    0.02030   -0.00240    0.00720
 21 Pd   -0.00160   -0.00337   -0.00454
 22 Au    0.00267    0.00084    0.01581
 23 Pd   -0.00069    0.00807   -0.00139
 24 Pd    0.00056    0.00173   -0.01554
 25 Pd    0.00162    0.00027   -0.01859
 26 Pd   -0.00158    0.00059   -0.00748
 27 Pd    0.00103   -0.00011   -0.00826
 28 Au   -0.00888   -0.00626   -0.01266
 29 Pd   -0.00981   -0.00274   -0.00265
 30 Pd    0.00495   -0.01229    0.01413
 31 Pd    0.00693    0.00383   -0.00292
 32 Pd    0.00657    0.00065    0.00103
 33 Pd   -0.00278   -0.00234   -0.00336
 34 Pd   -0.00114   -0.00895   -0.00600
 35 Pd   -0.00723   -0.00520    0.00839
 36 Au    0.00088    0.00362   -0.01868
 37 Pd    0.00940    0.00564   -0.00716
 38 Pd    0.00316   -0.00090    0.01461
 39 Pd    0.00174    0.00231   -0.01396
 40 Pd    0.00289    0.01948    0.02358

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.041    23.041   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    106.028   106.028   1.5% ||
Hamiltonian:                                15.022     0.096   0.0% |
 Atomic:                                     2.036     1.103   0.0% |
  XC Correction:                             0.933     0.933   0.0% |
 Calculate atomic Hamiltonians:              9.022     9.022   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 3.813     3.813   0.1% |
LCAO initialization:                        84.521     0.393   0.0% |
 LCAO eigensolver:                           6.254     0.002   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.308     0.308   0.0% |
  Potential matrix:                          5.814     5.814   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              76.470    76.470   1.1% |
 Set positions (LCAO WFS):                   1.404     0.269   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.808     0.808   0.0% |
  ST tci:                                    0.251     0.251   0.0% |
  mktci:                                     0.074     0.074   0.0% |
PWDescriptor:                                0.552     0.552   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                                7013.583   341.761   4.7% |-|
 Davidson:                                5782.708  1137.886  15.6% |-----|
  Apply H:                                 598.288   583.144   8.0% |--|
   HMM T:                                   15.145    15.145   0.2% |
  Subspace diag:                           995.808     0.044   0.0% |
   calc_h_matrix:                          736.969   149.324   2.1% ||
    Apply H:                               587.645   571.516   7.9% |--|
     HMM T:                                 16.129    16.129   0.2% |
   diagonalize:                             22.040    22.040   0.3% |
   rotate_psi:                             236.755   236.755   3.3% ||
  calc. matrices:                         2087.150   923.045  12.7% |----|
   Apply H:                               1164.105  1133.871  15.6% |-----|
    HMM T:                                  30.234    30.234   0.4% |
  diagonalize:                             553.770   553.770   7.6% |--|
  rotate_psi:                              409.807   409.807   5.6% |-|
 Density:                                  553.730     0.009   0.0% |
  Atomic density matrices:                   2.015     2.015   0.0% |
  Mix:                                     225.167   225.167   3.1% ||
  Multipole moments:                         0.113     0.113   0.0% |
  Pseudo density:                          326.427   326.418   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              314.473     2.109   0.0% |
  Atomic:                                   48.067    28.505   0.4% |
   XC Correction:                           19.561    19.561   0.3% |
  Calculate atomic Hamiltonians:           182.706   182.706   2.5% ||
  Communicate:                               0.161     0.161   0.0% |
  Poisson:                                   1.176     1.176   0.0% |
  XC 3D grid:                               80.254    80.254   1.1% |
 Orthonormalize:                            20.910     0.004   0.0% |
  calc_s_matrix:                             3.153     3.153   0.0% |
  inverse-cholesky:                          0.503     0.503   0.0% |
  projections:                              11.825    11.825   0.2% |
  rotate_psi_s:                              5.425     5.425   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.003    35.003   0.5% |
-------------------------------------------------------------------
Total:                                              7277.801 100.0%

Memory usage: 1.05 GiB
Date: Mon Mar 27 13:16:38 2023
