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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 09:42:47 2023
Arch:   x86_64
Pid:    61991
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.07 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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |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 Au     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 09:45:05  -152.534573
iter:   2 09:45:53  -147.342790  -1.27  -1.20
iter:   3 09:46:58  -159.446843  -1.44  -1.25
iter:   4 09:47:48  -136.548443  -1.55  -1.20
iter:   5 09:48:37  -125.752090  -0.68  -1.32
iter:   6 09:49:27  -121.624454  -1.68  -1.66
iter:   7 09:50:17  -120.608453  -2.19  -1.79
iter:   8 09:51:06  -121.630142  -1.88  -1.83
iter:   9 09:51:56  -118.433502  -2.55  -1.87
iter:  10 09:52:45  -118.101621  -2.81  -2.02
iter:  11 09:53:37  -118.024751  -2.74  -2.09
iter:  12 09:54:26  -117.799908c -3.05  -2.19
iter:  13 09:55:15  -117.826158c -3.13  -2.29
iter:  14 09:55:55  -117.723337c -3.04  -2.39
iter:  15 09:56:36  -117.591507c -3.62  -2.47
iter:  16 09:57:16  -117.552552c -3.95  -2.66
iter:  17 09:58:02  -117.543265c -4.29  -2.88
iter:  18 09:58:50  -117.537294c -3.92  -2.94
iter:  19 09:59:41  -117.535486c -4.69  -3.12
iter:  20 10:00:30  -117.537671c -5.04  -3.17
iter:  21 10:01:21  -117.538907c -5.01  -3.17
iter:  22 10:02:08  -117.534409c -4.82  -3.12
iter:  23 10:02:58  -117.535054c -5.40  -3.35
iter:  24 10:03:47  -117.534066c -5.60  -3.38
iter:  25 10:04:38  -117.534043c -5.64  -3.47
iter:  26 10:05:25  -117.533500c -5.54  -3.59
iter:  27 10:06:16  -117.535143c -5.97  -3.80
iter:  28 10:07:04  -117.533297c -5.79  -3.62
iter:  29 10:07:54  -117.533089c -6.20  -4.00
iter:  30 10:08:41  -117.533281c -6.65  -4.06c
iter:  31 10:09:32  -117.533204c -6.73  -4.22c
iter:  32 10:10:21  -117.533208c -7.01  -4.37c
iter:  33 10:11:10  -117.533129c -7.16  -4.50c
iter:  34 10:11:59  -117.533251c -7.83c -4.45c

Converged after 34 iterations.

Dipole moment: (-1.248476, -0.061742, 0.045156) |e|*Ang

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

Kinetic:       -186.420942
Potential:      +12.629768
External:        +0.000000
XC:             +60.455283
Entropy (-ST):   -2.259429
Local:           -3.067645
--------------------------
Free energy:   -118.662965
Extrapolated:  -117.533251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33610    1.35187
  0   307     -0.29166    1.14438
  0   308     -0.27995    1.08661
  0   309     -0.26212    0.99769

  1   306     -0.30608    1.21409
  1   307     -0.28124    1.09303
  1   308     -0.27519    1.06294
  1   309     -0.26011    0.98763


Fermi level: -0.26258

No gap

Forces in eV/Ang:
  0 Pd    0.00611    0.00017    0.22285
  1 Pd   -0.08572    0.08479    0.19954
  2 Pd    0.11455   -0.00339   -0.19267
  3 Pd   -0.26932    0.00458   -0.08261
  4 Pd    0.14241   -0.14102    0.03944
  5 Pd   -0.26281    0.01224   -0.28828
  6 Pd   -0.04255   -0.15241    0.15616
  7 Pd   -0.37501    0.00122    0.30399
  8 Pd   -0.02640   -0.00343   -0.24225
  9 Pd   -0.19500   -0.31896    0.25576
 10 Pd   -0.00528    0.00100    0.26172
 11 Pd   -0.09175   -0.09164    0.22799
 12 Pd   -0.00318    0.00252   -0.06077
 13 Pd   -0.00987   -0.00527   -0.14324
 14 Pd   -0.01627    0.12914   -0.18357
 15 Pd   -0.25443   -0.00421   -0.28488
 16 Pd   -0.16121    0.15286    0.02786
 17 Au   -0.58341   -0.00273   -0.19904
 18 Pd   -0.26156    0.00457    0.06522
 19 Pd   -0.20674    0.33634    0.23936
 20 Au   -0.09327   -0.00561   -0.43454
 21 Au   -0.00001    0.00319   -0.33720
 22 Pd    0.09210    0.10150    0.15753
 23 Pd   -0.11351    0.25970   -0.24754
 24 Pd    0.27339   -0.11202   -0.20688
 25 Au   -0.19059   -0.18942   -0.33345
 26 Au    0.36263    0.18116   -0.18200
 27 Au    0.02790   -0.22866    0.27465
 28 Pd    0.35911   -0.11999    0.31225
 29 Pd    0.02910    0.00031    0.05111
 30 Pd    0.22734   -0.12467   -0.04060
 31 Pd    0.00936    0.00229    0.25239
 32 Pd    0.09142   -0.09628    0.18229
 33 Pd    0.00616   -0.26233   -0.11250
 34 Pd    0.00853    0.11302   -0.20466
 35 Pd   -0.01847    0.14080   -0.44241
 36 Pd    0.28131   -0.14140   -0.14859
 37 Au    0.19588    0.22777    0.09346
 38 Pd    0.39189    0.12312    0.19753
 39 Au    0.43937    0.00082    0.94292
 40 Pd    0.21942    0.12046   -0.06617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988820    0.000017   10.022285    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.985084    2.013927   10.019954    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999664    2.005108   11.986181    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.966725    0.000458   11.997187    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002451   -0.014102   14.014839    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.967376    2.006671   13.982067    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983954    1.990206   16.031958    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.956155    0.000122   16.046741    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985569   -0.000343   17.997565    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.974156    1.973551   18.047365    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987681    4.010995   10.026172    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984481    6.007178   10.022799    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987891    6.016594   11.999370    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992670    4.010367   11.991124    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986582    4.023809   13.992538    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.968213    6.015921   13.982407    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972088    6.031628   16.019128    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.935316    4.010622   15.996438    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962053    4.011352   18.028311    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972983    6.049976   18.045725    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.984330    4.010334   19.983783    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999103    0.000319    9.966280    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991972    2.015598   10.015753    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987753    2.031417   11.980693    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.010100   -0.011202   11.984759    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.980045   -0.018942   13.977550    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.019025    2.023564   13.992694    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.001894    1.982582   16.043808    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.018673   -0.011999   16.047567    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002014    0.000031   18.026900    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.005495    1.992980   18.017730    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000040    4.011124   10.025239    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991903    6.006715   10.018229    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999720    5.990109   11.994197    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983614    4.022196   11.984982    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997257    4.024975   13.966653    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.010893    6.002202   13.996036    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.018692    6.039119   16.025688    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.021951    4.023207   16.036095    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.043041    4.010977   18.116082    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.004704    6.028389   18.015172    ( 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 10:13:17  -132.414691  -1.21
iter:   2 10:14:09  -208.233075  -0.83  -1.65
iter:   3 10:14:59  -127.066913  -1.54  -1.25
iter:   4 10:15:50  -119.096153  -1.90  -1.83
iter:   5 10:16:40  -118.281410  -2.60  -2.17
iter:   6 10:17:33  -117.914716  -2.58  -2.35
iter:   7 10:18:24  -117.863568  -3.32  -2.62
iter:   8 10:19:15  -117.979618c -3.40  -2.71
iter:   9 10:20:05  -117.836877c -3.96  -2.56
iter:  10 10:20:58  -117.832983c -4.31  -2.86
iter:  11 10:21:48  -117.828383c -4.63  -2.97
iter:  12 10:22:40  -117.823183c -4.38  -3.05
iter:  13 10:23:30  -117.823748c -4.69  -3.26
iter:  14 10:24:23  -117.823522c -5.20  -3.33
iter:  15 10:25:12  -117.824954c -5.09  -3.48
iter:  16 10:26:04  -117.824960c -5.11  -3.29
iter:  17 10:26:54  -117.822566c -5.49  -3.58
iter:  18 10:27:48  -117.822525c -6.15  -3.88
iter:  19 10:28:36  -117.822555c -6.46  -3.94
iter:  20 10:29:29  -117.822419c -6.36  -3.98
iter:  21 10:30:18  -117.822564c -6.49  -4.13c
iter:  22 10:31:11  -117.822224c -6.85  -4.18c
iter:  23 10:32:01  -117.822493c -7.09  -4.14c
iter:  24 10:32:53  -117.822506c -6.85  -4.27c
iter:  25 10:33:43  -117.822473c -7.25  -4.40c
iter:  26 10:34:35  -117.822473c -7.12  -4.50c
iter:  27 10:35:25  -117.822406c -7.42c -4.55c

Converged after 27 iterations.

Dipole moment: (1.406440, 2.496908, 0.038951) |e|*Ang

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

Kinetic:       -191.621810
Potential:      +17.006727
External:        +0.000000
XC:             +61.022246
Entropy (-ST):   -2.276162
Local:           -3.091488
--------------------------
Free energy:   -118.960487
Extrapolated:  -117.822406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33436    1.32504
  0   307     -0.30205    1.17392
  0   308     -0.28118    1.07124
  0   309     -0.26623    0.99662

  1   306     -0.30759    1.20067
  1   307     -0.28475    1.08896
  1   308     -0.27445    1.03772
  1   309     -0.26238    0.97739


Fermi level: -0.26691

No gap

Forces in eV/Ang:
  0 Pd    0.01468   -0.01573    0.00559
  1 Pd   -0.04398    0.02676    0.01971
  2 Pd    0.00187    0.01770   -0.06208
  3 Pd    0.00230   -0.01012   -0.12543
  4 Pd   -0.00052   -0.01373   -0.01120
  5 Pd   -0.00848   -0.00849   -0.03287
  6 Pd   -0.01929   -0.02913    0.00119
  7 Pd    0.00868   -0.02267    0.00244
  8 Pd   -0.02828   -0.01311    0.10207
  9 Pd   -0.06033   -0.08362    0.11165
 10 Pd    0.00241    0.01472    0.06445
 11 Pd   -0.04825   -0.02908    0.08430
 12 Pd    0.00364   -0.02160   -0.05116
 13 Pd   -0.07428    0.01464   -0.04432
 14 Pd   -0.03611    0.04007   -0.18641
 15 Pd   -0.02686   -0.01460   -0.03175
 16 Pd    0.01448    0.01491   -0.00076
 17 Au    0.18438    0.03092    0.15197
 18 Pd   -0.12176    0.01500    0.10563
 19 Pd   -0.04593    0.08308    0.04619
 20 Au   -0.14970    0.00098   -0.21653
 21 Au   -0.00785   -0.01281   -0.12162
 22 Pd    0.05009    0.04227    0.05929
 23 Pd    0.03068   -0.07388   -0.04869
 24 Pd   -0.02458    0.01036   -0.03386
 25 Au    0.04886    0.07911   -0.10702
 26 Au   -0.06983   -0.05555   -0.01004
 27 Au   -0.03205    0.13878   -0.05170
 28 Pd   -0.00089    0.05198   -0.12522
 29 Pd    0.02429   -0.02462    0.12029
 30 Pd    0.12986   -0.07182    0.04944
 31 Pd    0.00044    0.01656    0.01881
 32 Pd    0.05015   -0.03573    0.01590
 33 Pd    0.00386    0.05776   -0.11833
 34 Pd    0.06033    0.00561   -0.06732
 35 Pd   -0.02021   -0.01617    0.11151
 36 Pd    0.03209    0.00526   -0.06020
 37 Au   -0.10794   -0.18085    0.04828
 38 Pd   -0.05637   -0.02461    0.06639
 39 Au    0.20239    0.02285    0.22256
 40 Pd    0.12439    0.06878    0.09822

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Au     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     2.990511   -0.001706   10.025874    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979117    2.017993   10.024780    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001398    2.007004   11.976801    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.963380   -0.000591   11.982330    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004295   -0.017490   14.014137    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.962937    2.005904   13.974613    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.981271    1.984977   16.034174    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.952100   -0.002348   16.051067    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982116   -0.001827   18.005523    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.964937    1.960123   18.063023    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987875    4.012622   10.036734    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.977966    6.002766   10.035088    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988248    6.014260   11.992949    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984392    4.011902   11.984351    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.982405    4.029927   13.969645    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.961870    6.014264   13.975121    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971523    6.035304   16.019416    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.947744    4.013976   16.010444    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.945209    4.013058   18.040764    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.965185    6.063577   18.053986    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.966670    4.010366   19.954237    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.998242   -0.001043    9.948441    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.998694    2.021588   10.024357    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989601    2.026784   11.972049    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.011056   -0.011562   11.978284    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.982857   -0.012797   13.961362    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.016211    2.019891   13.989163    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.998752    1.994746   16.041806    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.023371   -0.007901   16.038006    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005066   -0.002664   18.040773    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.022770    1.983439   18.022609    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000213    4.012971   10.030672    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.998623    6.001511   10.022407    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000226    5.992940   11.979720    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.990343    4.024320   11.974867    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994795    4.025082   13.972973    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.018168    6.000891   13.987450    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.009471    6.022330   16.032230    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.021003    4.022152   16.046013    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.071100    4.013493   18.153077    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.021274    6.037539   18.025059    ( 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 10:36:43  -122.304803  -2.10
iter:   2 10:37:33  -161.797164  -1.29  -1.90
iter:   3 10:38:26  -121.898160  -1.93  -1.43
iter:   4 10:39:17  -118.130672  -2.36  -2.04
iter:   5 10:40:10  -117.942137  -3.21  -2.55
iter:   6 10:41:00  -117.886882c -3.52  -2.76
iter:   7 10:41:52  -117.884704c -4.13  -3.04
iter:   8 10:42:44  -117.893647c -4.42  -3.09
iter:   9 10:43:35  -117.879806c -4.56  -2.97
iter:  10 10:44:26  -117.875480c -4.95  -3.22
iter:  11 10:45:13  -117.875657c -5.38  -3.44
iter:  12 10:46:01  -117.873052c -5.24  -3.47
iter:  13 10:46:48  -117.873076c -5.51  -3.61
iter:  14 10:47:35  -117.873356c -5.90  -3.72
iter:  15 10:48:21  -117.872873c -6.13  -3.91
iter:  16 10:49:08  -117.873509c -5.79  -3.68
iter:  17 10:49:55  -117.873257c -6.45  -4.03c
iter:  18 10:50:43  -117.873389c -6.64  -4.15c
iter:  19 10:51:29  -117.873133c -6.61  -4.13c
iter:  20 10:52:08  -117.872998c -7.02  -4.40c
iter:  21 10:52:52  -117.873055c -7.47c -4.56c

Converged after 21 iterations.

Dipole moment: (2.218755, 2.688109, 0.034388) |e|*Ang

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

Kinetic:       -193.387306
Potential:      +18.400428
External:        +0.000000
XC:             +61.348206
Entropy (-ST):   -2.275829
Local:           -3.096469
--------------------------
Free energy:   -119.010970
Extrapolated:  -117.873055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33347    1.31028
  0   307     -0.30507    1.17694
  0   308     -0.28284    1.06758
  0   309     -0.26806    0.99379

  1   306     -0.31040    1.20266
  1   307     -0.28582    1.08240
  1   308     -0.27414    1.02419
  1   309     -0.26125    0.95977


Fermi level: -0.26930

No gap

Forces in eV/Ang:
  0 Pd   -0.00658   -0.01343   -0.03566
  1 Pd   -0.00389    0.01495   -0.02384
  2 Pd   -0.02370   -0.03295    0.02820
  3 Pd    0.03820    0.00082   -0.04022
  4 Pd    0.00806    0.01761   -0.05364
  5 Pd   -0.00999    0.01710    0.00875
  6 Pd    0.05108    0.07487   -0.03833
  7 Pd    0.09340    0.00591   -0.03545
  8 Pd   -0.02353   -0.01143    0.08242
  9 Pd   -0.00724   -0.05254    0.00387
 10 Pd    0.00757    0.01083   -0.03741
 11 Pd   -0.02081   -0.01282    0.00062
 12 Pd   -0.00986    0.04704   -0.01299
 13 Pd    0.04282   -0.01238    0.02673
 14 Pd    0.01929   -0.03300    0.02824
 15 Pd    0.04341    0.00528   -0.00209
 16 Pd    0.02551   -0.06430   -0.00954
 17 Au   -0.01669   -0.02841    0.12858
 18 Pd   -0.07126    0.00912   -0.00506
 19 Pd   -0.02183    0.04348    0.01008
 20 Au   -0.11843    0.00891   -0.08789
 21 Au    0.00699    0.00019   -0.08222
 22 Pd    0.01579    0.00570    0.00810
 23 Pd    0.00805   -0.01702   -0.03113
 24 Pd   -0.02215    0.00701   -0.03908
 25 Au   -0.01185   -0.03610    0.03372
 26 Au   -0.01826    0.01675   -0.02074
 27 Au   -0.03011    0.02136    0.06619
 28 Pd   -0.12387   -0.02171   -0.06967
 29 Pd    0.04555   -0.00120   -0.01044
 30 Pd    0.03681   -0.07406    0.01949
 31 Pd   -0.00674   -0.00109   -0.00051
 32 Pd    0.02514    0.00325   -0.03023
 33 Pd    0.00526    0.03270   -0.01785
 34 Pd   -0.04872   -0.02105    0.03448
 35 Pd    0.00056    0.00174   -0.01670
 36 Pd   -0.06325    0.01140   -0.00509
 37 Au    0.00849    0.01293    0.03071
 38 Pd   -0.01252   -0.00830    0.01100
 39 Au    0.15257   -0.00884    0.13134
 40 Pd    0.04847    0.08306    0.02891

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Au     Pd |  
 |    |Pd        Pd       |  
 |    |  PdPd     Pd Au   |  
 |    |               Au  |  
 |   Pd     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     2.990383   -0.004230   10.023567    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.975697    2.022068   10.024481    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999450    2.003413   11.975760    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.965940   -0.000912   11.970284    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006737   -0.017169   14.006854    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.958638    2.007904   13.971416    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986753    1.992090   16.030654    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.961275   -0.002613   16.049435    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977398   -0.003997   18.018916    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.959236    1.946085   18.071277    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988944    4.014765   10.037335    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972034    5.998799   10.041355    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987075    6.019536   11.988225    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.986514    4.010888   11.984430    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.983121    4.028675   13.962867    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.963902    6.014241   13.970566    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974022    6.028936   16.018383    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.948461    4.011616   16.032746    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.927450    4.015021   18.045683    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.958102    6.076554   18.059837    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.942966    4.011543   19.928127    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.998805   -0.001587    9.928489    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.004047    2.025321   10.029758    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991002    2.023593   11.963199    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.009629   -0.011239   11.969468    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981706   -0.015747   13.957571    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.014052    2.021289   13.984150    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.993511    2.001862   16.050883    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.010347   -0.009529   16.025911    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.012555   -0.003975   18.045524    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.035987    1.968988   18.027126    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999427    4.013625   10.033955    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.005217    5.999326   10.020910    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.001168    5.997437   11.970693    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.986769    4.022886   11.974300    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.993741    4.025932   13.971649    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.014003    6.001272   13.982495    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.007455    6.017798   16.039498    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.020526    4.021098   16.052524    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.105208    4.013395   18.190230    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.035709    6.053003   18.032868    ( 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 10:54:03  -119.268754  -2.40
iter:   2 10:54:51  -135.334094  -1.78  -2.14
iter:   3 10:55:37  -119.157567  -2.34  -1.65
iter:   4 10:56:24  -117.966274  -2.85  -2.26
iter:   5 10:57:10  -117.918749  -3.68  -2.80
iter:   6 10:57:58  -117.926469c -3.85  -3.00
iter:   7 10:58:44  -117.903772c -4.67  -2.96
iter:   8 10:59:31  -117.903149c -4.75  -3.29
iter:   9 11:00:18  -117.902814c -4.99  -3.40
iter:  10 11:01:05  -117.901903c -5.63  -3.53
iter:  11 11:01:51  -117.901499c -5.49  -3.63
iter:  12 11:02:38  -117.900196c -5.49  -3.76
iter:  13 11:03:25  -117.900677c -6.30  -3.77
iter:  14 11:04:11  -117.900359c -6.44  -3.98
iter:  15 11:04:58  -117.900422c -6.05  -4.03c
iter:  16 11:05:45  -117.900582c -6.60  -4.20c
iter:  17 11:06:32  -117.900500c -6.78  -4.21c
iter:  18 11:07:18  -117.900541c -7.04  -4.29c
iter:  19 11:08:05  -117.900089c -6.64  -4.35c
iter:  20 11:08:51  -117.900375c -7.38  -4.25c
iter:  21 11:09:38  -117.900321c -7.78c -4.71c

Converged after 21 iterations.

Dipole moment: (2.769265, 3.192433, 0.027063) |e|*Ang

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

Kinetic:       -195.768465
Potential:      +20.352598
External:        +0.000000
XC:             +61.736718
Entropy (-ST):   -2.271977
Local:           -3.085183
--------------------------
Free energy:   -119.036309
Extrapolated:  -117.900321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33658    1.29866
  0   307     -0.31185    1.18230
  0   308     -0.28894    1.06974
  0   309     -0.27410    0.99565

  1   306     -0.31776    1.21073
  1   307     -0.29060    1.07796
  1   308     -0.27817    1.01600
  1   309     -0.26345    0.94247


Fermi level: -0.27497

No gap

Forces in eV/Ang:
  0 Pd   -0.00441    0.00664   -0.05924
  1 Pd    0.00395    0.00275   -0.03757
  2 Pd   -0.00180   -0.01299    0.02122
  3 Pd    0.05406    0.01934    0.00139
  4 Pd   -0.00870    0.00492    0.00440
  5 Pd    0.03944    0.01234    0.02419
  6 Pd   -0.00074   -0.02656   -0.01992
  7 Pd    0.00040    0.00615   -0.01985
  8 Pd   -0.00122    0.00721   -0.02526
  9 Pd    0.01086   -0.03440   -0.01597
 10 Pd    0.00251   -0.00380   -0.03028
 11 Pd    0.00946   -0.00350   -0.04795
 12 Pd   -0.01415    0.00429    0.03755
 13 Pd    0.02560   -0.01163    0.03311
 14 Pd    0.02652    0.00046    0.06673
 15 Pd    0.02425   -0.02382    0.03184
 16 Pd    0.00580    0.01761   -0.03105
 17 Au    0.00999    0.00588    0.06653
 18 Pd   -0.05881   -0.00254   -0.02736
 19 Pd    0.01378    0.01974   -0.01192
 20 Au   -0.05174    0.00809   -0.00451
 21 Au    0.00793    0.00196   -0.04774
 22 Pd   -0.00044   -0.00540   -0.03616
 23 Pd   -0.01306   -0.03313    0.00474
 24 Pd   -0.04346    0.00530   -0.01468
 25 Au   -0.02336    0.00945    0.03531
 26 Au   -0.02890    0.00174    0.02976
 27 Au    0.00837    0.01962    0.05283
 28 Pd    0.00301    0.00246   -0.03068
 29 Pd    0.03227    0.00347   -0.00831
 30 Pd    0.00058   -0.06082   -0.00596
 31 Pd   -0.00229    0.00177   -0.03017
 32 Pd   -0.00543    0.00408   -0.04475
 33 Pd    0.00704    0.02607   -0.00282
 34 Pd   -0.02239    0.00790    0.03468
 35 Pd   -0.01907   -0.00467    0.00990
 36 Pd   -0.02636   -0.00341    0.01285
 37 Au    0.01565   -0.02532    0.05114
 38 Pd   -0.03235   -0.00216   -0.01454
 39 Au    0.07007   -0.00143    0.06346
 40 Pd   -0.00480    0.05560    0.00147

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989954   -0.004471   10.015035    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974010    2.024684   10.019951    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998867    2.000479   11.976802    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.973798    0.001593   11.963731    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006859   -0.017021   14.004715    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.961691    2.010324   13.972227    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988251    1.989987   16.027012    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.963677   -0.002185   16.047011    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.974928   -0.003994   18.021126    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.957073    1.933552   18.074671    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989725    4.015257   10.035095    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970111    5.996058   10.038905    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984657    6.021788   11.990831    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.989767    4.009058   11.988034    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986562    4.029328   13.966347    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.966882    6.010576   13.971994    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975490    6.029812   16.013627    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.951176    4.012056   16.052363    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.909614    4.015643   18.045485    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.956028    6.086639   18.061825    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.924028    4.013140   19.912887    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.000026   -0.001702    9.911175    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.007077    2.026942   10.028046    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989769    2.017333   11.958996    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.003373   -0.010560   11.962862    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.978081   -0.014862   13.958433    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.009183    2.021772   13.985788    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.992336    2.008781   16.061918    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.007068   -0.009353   16.016034    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.020453   -0.004356   18.048178    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.043802    1.953337   18.028610    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998843    4.014393   10.031979    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.007993    5.998215   10.014787    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002609    6.002910   11.964678    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983208    4.023939   11.977324    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.990236    4.025783   13.972896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.010094    6.000548   13.981048    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.007875    6.010361   16.050606    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.016100    4.020406   16.054567    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.132618    4.013518   18.219791    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.043097    6.068224   18.037334    ( 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 11:10:48  -118.073498  -2.73
iter:   2 11:11:35  -118.049475  -3.06  -2.58
iter:   3 11:12:22  -118.031524c -3.70  -2.71
iter:   4 11:13:09  -117.922403c -4.21  -2.62
iter:   5 11:13:56  -117.916716c -4.73  -3.18
iter:   6 11:14:42  -117.914750c -4.62  -3.29
iter:   7 11:15:28  -117.914734c -5.10  -3.53
iter:   8 11:16:16  -117.914450c -5.57  -3.68
iter:   9 11:17:03  -117.914893c -5.59  -3.77
iter:  10 11:17:50  -117.914041c -5.84  -3.85
iter:  11 11:18:37  -117.914914c -6.15  -3.98
iter:  12 11:19:24  -117.914328c -6.59  -3.94
iter:  13 11:20:12  -117.914255c -6.33  -4.18c
iter:  14 11:20:59  -117.914292c -6.72  -4.34c
iter:  15 11:21:47  -117.914216c -7.05  -4.42c
iter:  16 11:22:34  -117.914312c -7.18  -4.50c
iter:  17 11:23:22  -117.914194c -7.45c -4.63c

Converged after 17 iterations.

Dipole moment: (3.085450, 3.000971, 0.021051) |e|*Ang

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

Kinetic:       -198.260600
Potential:      +22.427600
External:        +0.000000
XC:             +62.141337
Entropy (-ST):   -2.267024
Local:           -3.089020
--------------------------
Free energy:   -119.047706
Extrapolated:  -117.914194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.34160    1.29614
  0   307     -0.31912    1.19054
  0   308     -0.29599    1.07708
  0   309     -0.28048    0.99968

  1   306     -0.32469    1.21723
  1   307     -0.29680    1.08112
  1   308     -0.28348    1.01468
  1   309     -0.26660    0.93043


Fermi level: -0.28054

No gap

Forces in eV/Ang:
  0 Pd    0.00333    0.00397   -0.01794
  1 Pd    0.00356    0.00225   -0.02798
  2 Pd   -0.00053   -0.00179    0.01819
  3 Pd   -0.00522   -0.00623    0.00961
  4 Pd    0.00084    0.00665   -0.01760
  5 Pd    0.02644    0.01114    0.03992
  6 Pd   -0.00005   -0.00701   -0.00780
  7 Pd    0.00548   -0.00175   -0.01288
  8 Pd    0.02305    0.00220   -0.04329
  9 Pd    0.01313    0.00686   -0.01011
 10 Pd   -0.00073   -0.00410    0.00232
 11 Pd    0.00603    0.00069   -0.03170
 12 Pd    0.00973    0.00399    0.01248
 13 Pd    0.00183    0.00313   -0.00310
 14 Pd    0.00869   -0.01541    0.06351
 15 Pd    0.02215   -0.00475    0.03004
 16 Pd   -0.00686    0.01139   -0.00709
 17 Au   -0.00943   -0.00270    0.03570
 18 Pd   -0.02388   -0.00570   -0.03885
 19 Pd    0.01626   -0.00501   -0.00795
 20 Au   -0.00250    0.00250    0.01068
 21 Au    0.00297    0.00377   -0.02617
 22 Pd   -0.00830    0.00266   -0.03156
 23 Pd    0.00203    0.00341   -0.00038
 24 Pd   -0.00926    0.00510    0.00414
 25 Au   -0.00916   -0.00917    0.06281
 26 Au   -0.01131    0.00812    0.00901
 27 Au    0.01215   -0.00228    0.03324
 28 Pd    0.00741   -0.00996   -0.00805
 29 Pd    0.01028    0.00323   -0.01107
 30 Pd   -0.02036   -0.02273   -0.00459
 31 Pd    0.00201   -0.00473   -0.01821
 32 Pd   -0.00576   -0.00238   -0.02796
 33 Pd   -0.00529    0.00189    0.01000
 34 Pd   -0.00087   -0.00378    0.01177
 35 Pd   -0.01214   -0.00076    0.01228
 36 Pd   -0.02639    0.00136    0.02154
 37 Au    0.01704    0.00799    0.02101
 38 Pd   -0.00979    0.00454   -0.01382
 39 Au    0.00173   -0.00500    0.03917
 40 Pd   -0.02028    0.01923   -0.01201

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990390   -0.004230   10.010416    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.973639    2.026001   10.015117    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998533    1.999437   11.979127    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.975160    0.001253   11.962026    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007118   -0.016116   14.001296    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.965775    2.012485   13.977541    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988810    1.988795   16.024854    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.965654   -0.002479   16.044539    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977049   -0.003899   18.017185    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.957684    1.930235   18.075221    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989888    4.015030   10.035268    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.969850    5.995106   10.034834    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.985370    6.023043   11.992574    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990457    4.009083   11.988220    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988390    4.027525   13.974347    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.970618    6.008965   13.976030    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975164    6.031269   16.011459    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.951812    4.011843   16.064180    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.900370    4.015217   18.041051    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.957099    6.089560   18.061794    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.916897    4.013937   19.907942    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.000707   -0.001325    9.901626    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.007267    2.028152   10.023977    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990047    2.015626   11.957171    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.000339   -0.009598   11.961172    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.976235   -0.015559   13.966408    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.005859    2.022706   13.987085    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.993210    2.011424   16.069249    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.006471   -0.010427   16.011054    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.024318   -0.004234   18.048306    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.044406    1.945245   18.028912    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998934    4.014067   10.029283    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.008543    5.997293   10.009487    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002306    6.005133   11.963381    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982405    4.023602   11.979239    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.987560    4.025570   13.975559    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.005460    6.000643   13.983017    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.009487    6.008270   16.056823    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.013266    4.020627   16.053918    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.142528    4.012999   18.235549    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.043650    6.075776   18.037825    ( 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 11:24:33  -118.100383  -3.18
iter:   2 11:25:20  -122.289491  -2.55  -2.53
iter:   3 11:26:08  -118.032512  -2.97  -1.94
iter:   4 11:26:56  -117.922976  -3.75  -2.76
iter:   5 11:27:44  -117.921640c -4.53  -3.40
iter:   6 11:28:31  -117.920438c -5.24  -3.27
iter:   7 11:29:18  -117.919451c -5.62  -3.66
iter:   8 11:30:05  -117.919421c -5.57  -3.71
iter:   9 11:30:53  -117.919427c -6.10  -3.92
iter:  10 11:31:39  -117.919726c -6.24  -4.05c
iter:  11 11:32:27  -117.919499c -6.54  -4.08c
iter:  12 11:33:14  -117.919435c -6.79  -4.17c
iter:  13 11:34:01  -117.918999c -6.61  -4.25c
iter:  14 11:34:48  -117.919271c -7.38  -4.32c
iter:  15 11:35:35  -117.919197c -7.63c -4.61c

Converged after 15 iterations.

Dipole moment: (3.125774, 2.988626, 0.020443) |e|*Ang

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

Kinetic:       -199.419455
Potential:      +23.374043
External:        +0.000000
XC:             +62.335410
Entropy (-ST):   -2.264645
Local:           -3.076873
--------------------------
Free energy:   -119.051520
Extrapolated:  -117.919197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.34458    1.29704
  0   307     -0.32276    1.19468
  0   308     -0.29951    1.08076
  0   309     -0.28417    1.00424

  1   306     -0.32820    1.22070
  1   307     -0.30064    1.08639
  1   308     -0.28665    1.01663
  1   309     -0.26802    0.92361


Fermi level: -0.28332

No gap

Forces in eV/Ang:
  0 Pd   -0.00000    0.00482   -0.00360
  1 Pd    0.00247   -0.00345   -0.01528
  2 Pd    0.00935    0.00539    0.00226
  3 Pd    0.00440    0.00248    0.00741
  4 Pd    0.00387    0.00110   -0.00796
  5 Pd    0.01224    0.00398    0.00985
  6 Pd   -0.00779   -0.00966    0.00192
  7 Pd   -0.00270   -0.00023    0.00519
  8 Pd    0.02105    0.00093   -0.03170
  9 Pd    0.00402    0.00673    0.00447
 10 Pd   -0.00342   -0.00330    0.00302
 11 Pd    0.00723    0.00411   -0.02439
 12 Pd   -0.00041   -0.00920    0.00686
 13 Pd   -0.00385   -0.00006   -0.00417
 14 Pd    0.00177    0.00216    0.01887
 15 Pd   -0.00234   -0.00718    0.01246
 16 Pd   -0.00453    0.00688   -0.00223
 17 Au   -0.00498    0.00392    0.01204
 18 Pd   -0.00444   -0.00386   -0.00919
 19 Pd    0.00707   -0.00407    0.00503
 20 Au   -0.00098    0.00063    0.00818
 21 Au   -0.00125    0.00200   -0.00990
 22 Pd   -0.00469    0.00018   -0.02404
 23 Pd   -0.00807   -0.00116   -0.00140
 24 Pd   -0.00561   -0.00372   -0.00305
 25 Au   -0.00325    0.00210    0.00672
 26 Au   -0.00354    0.00280   -0.00278
 27 Au    0.01191   -0.00283    0.01823
 28 Pd    0.01804    0.00210    0.00563
 29 Pd   -0.00493    0.00227    0.00368
 30 Pd   -0.00942   -0.00518    0.00170
 31 Pd    0.00320   -0.00095   -0.01309
 32 Pd   -0.00559   -0.00020   -0.00934
 33 Pd   -0.00284   -0.00068    0.00124
 34 Pd    0.00561    0.00756    0.00071
 35 Pd   -0.00639    0.00113    0.00146
 36 Pd    0.00106   -0.00651   -0.00410
 37 Au    0.00421   -0.00064    0.01600
 38 Pd   -0.00570    0.00194    0.00262
 39 Au   -0.00519   -0.00271    0.01778
 40 Pd   -0.01023    0.00051   -0.00260

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.133    22.132   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     94.259    94.259   1.4% ||
Hamiltonian:                                14.939     0.064   0.0% |
 Atomic:                                     4.554     3.711   0.1% |
  XC Correction:                             0.843     0.843   0.0% |
 Calculate atomic Hamiltonians:              6.838     6.838   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 3.436     3.436   0.1% |
LCAO initialization:                        73.615     0.389   0.0% |
 LCAO eigensolver:                           5.874     0.001   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.275     0.275   0.0% |
  Potential matrix:                          5.501     5.501   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              66.037    66.037   1.0% |
 Set positions (LCAO WFS):                   1.314     0.258   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.748     0.748   0.0% |
  ST tci:                                    0.237     0.237   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.657     0.657   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                                6542.347   786.139  11.6% |----|
 Davidson:                                4945.938   991.683  14.6% |-----|
  Apply H:                                 465.266   454.165   6.7% |--|
   HMM T:                                   11.100    11.100   0.2% |
  Subspace diag:                           866.647     0.043   0.0% |
   calc_h_matrix:                          637.753   136.977   2.0% ||
    Apply H:                               500.776   487.582   7.2% |--|
     HMM T:                                 13.194    13.194   0.2% |
   diagonalize:                             16.254    16.254   0.2% |
   rotate_psi:                             212.597   212.597   3.1% ||
  calc. matrices:                         1805.357   834.165  12.3% |----|
   Apply H:                                971.193   946.539  14.0% |-----|
    HMM T:                                  24.653    24.653   0.4% |
  diagonalize:                             419.015   419.015   6.2% |-|
  rotate_psi:                              397.971   397.971   5.9% |-|
 Density:                                  482.730     0.008   0.0% |
  Atomic density matrices:                   1.662     1.662   0.0% |
  Mix:                                     179.933   179.933   2.7% ||
  Multipole moments:                         0.106     0.106   0.0% |
  Pseudo density:                          301.021   301.012   4.4% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              309.138     1.434   0.0% |
  Atomic:                                   98.910    80.980   1.2% |
   XC Correction:                           17.930    17.930   0.3% |
  Calculate atomic Hamiltonians:           140.882   140.882   2.1% ||
  Communicate:                               0.170     0.170   0.0% |
  Poisson:                                   0.957     0.957   0.0% |
  XC 3D grid:                               66.784    66.784   1.0% |
 Orthonormalize:                            18.403     0.003   0.0% |
  calc_s_matrix:                             2.763     2.763   0.0% |
  inverse-cholesky:                          0.287     0.287   0.0% |
  projections:                              10.537    10.537   0.2% |
  rotate_psi_s:                              4.812     4.812   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      35.122    35.122   0.5% |
-------------------------------------------------------------------
Total:                                              6783.125 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 11:35:50 2023
