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

User:   lacmarco@node063.cluster
Date:   Mon Mar 27 11:15:21 2023
Arch:   x86_64
Pid:    6473
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: 181.88 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        Au       |  
 |    |    Pd        Au   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Au |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     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 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 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 Au     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 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 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 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:29  -152.737942
iter:   2 11:18:10  -144.150187  -1.25  -1.20
iter:   3 11:18:53  -137.544207  -1.71  -1.26
iter:   4 11:19:37  -138.779881  -0.56  -1.30
iter:   5 11:20:21  -126.748816  -1.30  -1.53
iter:   6 11:21:04  -121.448327  -2.06  -1.74
iter:   7 11:21:48  -120.412365  -2.33  -1.85
iter:   8 11:22:30  -119.053891  -2.31  -1.89
iter:   9 11:23:13  -118.406733  -2.49  -1.98
iter:  10 11:23:56  -118.187144  -2.38  -2.07
iter:  11 11:24:40  -117.980406  -3.31  -2.21
iter:  12 11:25:24  -117.843372  -3.17  -2.24
iter:  13 11:26:09  -117.846749c -3.02  -2.31
iter:  14 11:26:53  -117.695417c -2.94  -2.33
iter:  15 11:27:37  -117.647024c -3.69  -2.50
iter:  16 11:28:21  -117.689308c -3.46  -2.58
iter:  17 11:29:05  -117.585155c -3.71  -2.53
iter:  18 11:29:48  -117.599534c -4.02  -2.82
iter:  19 11:30:32  -117.577462c -3.92  -2.78
iter:  20 11:31:16  -117.574556c -4.60  -3.06
iter:  21 11:32:00  -117.574189c -5.19  -3.31
iter:  22 11:32:44  -117.577336c -5.04  -3.40
iter:  23 11:33:28  -117.572275c -5.19  -3.23
iter:  24 11:34:12  -117.572042c -5.79  -3.67
iter:  25 11:34:56  -117.572021c -6.12  -3.70
iter:  26 11:35:41  -117.571897c -6.48  -3.76
iter:  27 11:36:25  -117.572007c -6.78  -3.81
iter:  28 11:37:10  -117.572360c -6.41  -3.82
iter:  29 11:37:55  -117.571973c -6.95  -3.75
iter:  30 11:38:39  -117.571985c -6.52  -3.90
iter:  31 11:39:22  -117.571915c -6.69  -4.02c
iter:  32 11:40:07  -117.571905c -6.85  -4.18c
iter:  33 11:40:49  -117.571883c -7.14  -4.27c
iter:  34 11:41:31  -117.571892c -7.18  -4.35c
iter:  35 11:42:14  -117.571937c -7.62c -4.24c

Converged after 35 iterations.

Dipole moment: (-4.508399, 0.018078, 0.207444) |e|*Ang

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

Kinetic:       -187.662185
Potential:      +14.125198
External:        +0.000000
XC:             +60.190632
Entropy (-ST):   -2.307024
Local:           -3.072069
--------------------------
Free energy:   -118.725449
Extrapolated:  -117.571937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26920    1.40185
  0   307     -0.23450    1.24716
  0   308     -0.21217    1.13983
  0   309     -0.20297    1.09445

  1   306     -0.22238    1.18945
  1   307     -0.19638    1.06170
  1   308     -0.17952    0.97750
  1   309     -0.14731    0.81845


Fermi level: -0.18402

No gap

Forces in eV/Ang:
  0 Pd    0.13433    0.00208   -0.16018
  1 Pd    0.21182   -0.08477    0.05614
  2 Au    0.16619   -0.05245    0.06407
  3 Pd    0.25107   -0.00472   -0.06595
  4 Pd    0.14039    0.00044    0.43508
  5 Pd    0.12219   -0.11682   -0.02786
  6 Pd    0.00126   -0.16309   -0.06536
  7 Pd    0.00707    0.12799    0.05089
  8 Pd   -0.00388    0.03233   -0.16519
  9 Pd   -0.12809   -0.21231    0.20547
 10 Au   -0.01525   -0.00218   -0.64825
 11 Pd    0.21248    0.08985    0.06591
 12 Au    0.16262    0.04988    0.05999
 13 Pd    0.40726    0.00155   -0.01399
 14 Pd   -0.12178   -0.00334    0.13570
 15 Pd    0.12294    0.10349   -0.01479
 16 Pd   -0.30408    0.15566   -0.05837
 17 Au   -0.20321   -0.20786   -0.41512
 18 Pd   -0.12558   -0.03757    0.23770
 19 Au   -0.16057    0.43867    0.74895
 20 Pd   -0.04670   -0.05729   -0.92660
 21 Pd   -0.13900    0.00200    0.10933
 22 Pd   -0.20508    0.05510   -0.08490
 23 Pd   -0.11210    0.10151   -0.05912
 24 Au   -0.35169   -0.00199   -0.13133
 25 Pd   -0.14430   -0.00093    0.07302
 26 Pd   -0.13311    0.15811    0.29811
 27 Pd    0.00500   -0.30390   -0.22665
 28 Pd   -0.00013   -0.15535   -0.07432
 29 Pd   -0.00708    0.02595   -0.15727
 30 Au    0.14781   -0.14300    0.29165
 31 Pd    0.01310   -0.00319    0.26936
 32 Pd   -0.20325   -0.05865   -0.08948
 33 Pd   -0.11080   -0.10376   -0.06074
 34 Pd   -0.41817    0.00680    0.05176
 35 Pd    0.12319   -0.00276   -0.18471
 36 Pd   -0.12612   -0.14616    0.26471
 37 Pd    0.29370    0.31120   -0.24004
 38 Pd    0.11391    0.16623   -0.08158
 39 Au    0.31072   -0.03895    0.79651
 40 Pd    0.12629    0.07370   -0.22224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001642    0.000208    9.983982    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.014839    1.996970   10.005614    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.004828    2.000203   12.011854    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.018764   -0.000472   11.998853    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002248    0.000044   14.054403    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005875    1.993766   14.008109    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988336    1.989138   16.009806    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994363    0.012799   16.021431    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987821    0.003233   18.005270    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.980847    1.984217   18.042337    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986684    4.010677    9.935175    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014904    6.025327   10.006591    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.004471    6.021330   12.011446    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.034382    4.011050   12.004049    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976031    4.010560   14.024465    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.005951    6.026691   14.009416    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.957801    6.031908   16.010505    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.973336    3.990108   15.974830    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975651    4.007138   18.045560    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.977600    6.060209   18.096684    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.988987    4.005165   19.934577    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985204    0.000200   10.010933    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.962254    2.010958    9.991510    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987894    2.015598   11.999535    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.947593   -0.000199   11.992314    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984674   -0.000093   14.018196    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969451    2.021258   14.040706    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999604    1.975058   15.993677    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982749   -0.015535   16.008910    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998396    0.002595   18.006062    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.997543    1.991148   18.050955    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000414    4.010576   10.026936    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.962437    6.010477    9.991052    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988024    6.005966   11.999373    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.940945    4.011575   12.010624    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011423    4.010619   13.992424    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.970150    6.001726   14.037366    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.028474    6.047462   15.992338    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994153    4.027518   16.008184    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.030176    4.007000   18.101441    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.995391    6.023712   17.999566    ( 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 11:43:20  -120.269692  -1.47
iter:   2 11:44:04  -119.475065  -2.21  -2.03
iter:   3 11:44:48  -123.736841  -2.20  -2.09
iter:   4 11:45:31  -118.572658  -2.66  -1.84
iter:   5 11:46:15  -118.009492  -3.11  -2.28
iter:   6 11:47:00  -117.925815  -3.11  -2.56
iter:   7 11:47:44  -117.878196c -3.21  -2.67
iter:   8 11:48:29  -117.874444c -4.01  -2.91
iter:   9 11:49:14  -117.882669c -4.45  -2.97
iter:  10 11:49:59  -117.875347c -4.67  -2.93
iter:  11 11:50:39  -117.865186c -4.42  -2.97
iter:  12 11:51:18  -117.865608c -4.58  -3.22
iter:  13 11:51:59  -117.864204c -5.20  -3.33
iter:  14 11:52:41  -117.863639c -5.27  -3.45
iter:  15 11:53:23  -117.863682c -5.04  -3.61
iter:  16 11:54:04  -117.866092c -5.52  -3.77
iter:  17 11:54:45  -117.863594c -5.90  -3.52
iter:  18 11:55:27  -117.863465c -6.23  -3.91
iter:  19 11:56:09  -117.863455c -6.39  -4.01c
iter:  20 11:56:50  -117.863339c -6.52  -4.05c
iter:  21 11:57:32  -117.863304c -6.79  -4.11c
iter:  22 11:58:13  -117.863375c -6.72  -4.23c
iter:  23 11:58:55  -117.863316c -6.68  -4.38c
iter:  24 11:59:36  -117.863370c -7.21  -4.30c
iter:  25 12:00:18  -117.863359c -7.55c -4.80c

Converged after 25 iterations.

Dipole moment: (-5.334666, -0.100312, 0.192575) |e|*Ang

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

Kinetic:       -199.294126
Potential:      +24.324381
External:        +0.000000
XC:             +61.334559
Entropy (-ST):   -2.307423
Local:           -3.074462
--------------------------
Free energy:   -119.017070
Extrapolated:  -117.863359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27564    1.37574
  0   307     -0.25036    1.26239
  0   308     -0.22678    1.14966
  0   309     -0.20753    1.05449

  1   306     -0.23329    1.18128
  1   307     -0.21407    1.08702
  1   308     -0.19296    0.98168
  1   309     -0.16288    0.83285


Fermi level: -0.19663

No gap

Forces in eV/Ang:
  0 Pd    0.03974    0.00210   -0.01888
  1 Pd    0.06804   -0.00427   -0.00963
  2 Au   -0.06461    0.04143   -0.03034
  3 Pd    0.03405   -0.00183    0.01385
  4 Pd   -0.03002    0.00016   -0.02555
  5 Pd    0.03200   -0.06213   -0.10441
  6 Pd   -0.07315   -0.02607    0.05903
  7 Pd    0.01237   -0.07240    0.13185
  8 Pd   -0.03385    0.04072   -0.05614
  9 Pd   -0.01513   -0.08907   -0.01499
 10 Au   -0.00698   -0.00228   -0.19751
 11 Pd    0.06793    0.00667   -0.00435
 12 Au   -0.06397   -0.04298   -0.03106
 13 Pd   -0.08589   -0.00164   -0.04551
 14 Pd   -0.06381   -0.00076   -0.14844
 15 Pd    0.02793    0.01987    0.06327
 16 Pd    0.13327   -0.01953    0.08409
 17 Au    0.16006    0.14562    0.25726
 18 Pd   -0.07815    0.00502   -0.03310
 19 Au   -0.01006    0.15550    0.10123
 20 Pd   -0.10292   -0.10159   -0.40413
 21 Pd   -0.08087    0.00233   -0.04653
 22 Pd   -0.04861    0.05031   -0.00987
 23 Pd    0.00903   -0.04322    0.03782
 24 Au    0.04768    0.00332    0.07442
 25 Pd   -0.00474    0.00143   -0.08435
 26 Pd    0.00298   -0.02979    0.01053
 27 Pd    0.04253    0.08301    0.12971
 28 Pd   -0.01057    0.09435   -0.01184
 29 Pd    0.02263    0.02975   -0.05801
 30 Au    0.04394   -0.06473    0.08568
 31 Pd    0.00606   -0.00252    0.02026
 32 Pd   -0.04798   -0.05272   -0.01697
 33 Pd    0.01052    0.04169    0.03849
 34 Pd    0.11167    0.00068   -0.05653
 35 Pd   -0.01228   -0.00257    0.08276
 36 Pd    0.00785    0.03699   -0.14651
 37 Pd   -0.16207   -0.10721    0.14368
 38 Pd   -0.08726   -0.08891    0.20390
 39 Au    0.16359    0.01638    0.07174
 40 Pd    0.04544    0.03533   -0.06189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007914    0.000460    9.979496    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.025294    1.995197   10.005480    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000641    2.003733   12.009670    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.026263   -0.000737   11.999276    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001289    0.000068   14.058519    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.011145    1.985416   13.996709    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.980674    1.983852   16.014983    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995772    0.007196   16.036071    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984206    0.008014   17.996793    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.977257    1.971546   18.043974    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985712    4.010403    9.904304    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.025358    6.027432   10.007165    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.000295    6.017596   12.009122    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.031728    4.010902   11.999051    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.967427    4.010428   14.010998    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010804    6.030394   14.015828    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.967044    6.032290   16.018422    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.986967    4.002151   15.995357    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.965482    4.007078   18.045799    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.974034    6.083393   18.119017    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.977449    3.993602   19.877660    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.974540    0.000475   10.007756    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.953945    2.017101    9.989146    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987090    2.012646   12.002582    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.947103    0.000118   11.998077    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981921    0.000042   14.010481    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967684    2.020601   14.046470    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004148    1.979026   16.003756    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981637   -0.008055   16.006505    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.000662    0.006124   17.997513    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.004467    1.982116   18.064509    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.001255    4.010261   10.033273    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.954222    6.004024    9.987872    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987398    6.008722   12.002465    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.946136    4.011753   12.005496    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.012059    4.010306   13.998228    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969003    6.003327   14.026118    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.016045    6.041067   16.003675    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986770    4.020780   16.028320    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.052209    4.008110   18.121421    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.002136    6.028573   17.989594    ( 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 12:01:21  -120.193582  -2.22
iter:   2 12:02:04  -144.644330  -1.52  -2.02
iter:   3 12:02:46  -120.597140  -2.06  -1.53
iter:   4 12:03:29  -118.267377  -2.59  -2.10
iter:   5 12:04:11  -117.965737  -3.20  -2.54
iter:   6 12:04:54  -117.976587c -4.02  -2.94
iter:   7 12:05:37  -117.935857c -4.24  -2.84
iter:   8 12:06:20  -117.929206c -4.31  -3.12
iter:   9 12:07:03  -117.927690c -4.67  -3.28
iter:  10 12:07:46  -117.927132c -5.16  -3.43
iter:  11 12:08:29  -117.927157c -5.59  -3.51
iter:  12 12:09:11  -117.926590c -5.28  -3.56
iter:  13 12:09:54  -117.926393c -5.71  -3.61
iter:  14 12:10:37  -117.926390c -6.07  -3.89
iter:  15 12:11:20  -117.926316c -5.98  -3.85
iter:  16 12:12:03  -117.926217c -6.33  -4.06c
iter:  17 12:12:46  -117.926105c -6.47  -4.16c
iter:  18 12:13:28  -117.926132c -6.39  -4.22c
iter:  19 12:14:11  -117.926010c -7.12  -4.32c
iter:  20 12:14:54  -117.926039c -7.38  -4.53c
iter:  21 12:15:37  -117.926028c -7.20  -4.59c
iter:  22 12:16:20  -117.926042c -7.68c -4.78c

Converged after 22 iterations.

Dipole moment: (-5.332211, -0.597619, 0.180702) |e|*Ang

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

Kinetic:       -200.498758
Potential:      +25.228776
External:        +0.000000
XC:             +61.562913
Entropy (-ST):   -2.302537
Local:           -3.067705
--------------------------
Free energy:   -119.077311
Extrapolated:  -117.926042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27893    1.35904
  0   307     -0.26019    1.27480
  0   308     -0.23238    1.14203
  0   309     -0.21163    1.03925

  1   306     -0.24076    1.18281
  1   307     -0.22250    1.09331
  1   308     -0.19945    0.97834
  1   309     -0.16960    0.83078


Fermi level: -0.20378

No gap

Forces in eV/Ang:
  0 Pd    0.01464    0.00132    0.03135
  1 Pd    0.01283    0.01757   -0.00901
  2 Au   -0.03614    0.00723   -0.08614
  3 Pd   -0.07375   -0.02448    0.00671
  4 Pd    0.00375   -0.01023   -0.04692
  5 Pd   -0.02406    0.04087    0.06378
  6 Pd    0.04875    0.08584   -0.02158
  7 Pd    0.01970    0.00578    0.00570
  8 Pd   -0.04756    0.02169    0.01509
  9 Pd    0.00385   -0.07624   -0.08490
 10 Au    0.01945   -0.00136   -0.10627
 11 Pd    0.01420   -0.01577   -0.00033
 12 Au    0.00610   -0.00626   -0.08376
 13 Pd   -0.09210    0.01209   -0.02956
 14 Pd    0.03802   -0.00900    0.05153
 15 Pd   -0.03259   -0.02319    0.02108
 16 Pd    0.06008   -0.06760   -0.00398
 17 Au    0.01677    0.00075    0.13760
 18 Pd   -0.08288    0.00958   -0.09912
 19 Au    0.00768    0.10248    0.05404
 20 Pd   -0.09559   -0.09685   -0.13065
 21 Pd   -0.00092    0.00077   -0.04146
 22 Pd   -0.02725    0.00722    0.00692
 23 Pd    0.04799    0.00351    0.02590
 24 Au    0.07134    0.02020   -0.03713
 25 Pd    0.01586   -0.00730    0.03830
 26 Pd   -0.00213   -0.00131   -0.02049
 27 Pd   -0.02559    0.06647    0.08020
 28 Pd   -0.04719   -0.00868   -0.04344
 29 Pd    0.05471    0.02247   -0.00214
 30 Au    0.01474   -0.05453    0.10641
 31 Pd   -0.00507   -0.00128    0.00494
 32 Pd   -0.02584   -0.00837   -0.00147
 33 Pd    0.01357   -0.00318    0.02943
 34 Pd    0.06168   -0.01549   -0.04525
 35 Pd   -0.01403   -0.00560    0.04995
 36 Pd   -0.00736    0.00144    0.02228
 37 Pd   -0.03966   -0.05323    0.08599
 38 Pd   -0.01722   -0.01709    0.05809
 39 Au    0.12950    0.01636    0.01965
 40 Pd    0.02822    0.06395   -0.03007

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.013943    0.000786    9.980941    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.033519    1.996376   10.004509    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.994658    2.005983   11.996310    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.020527   -0.004554   11.999957    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002511   -0.001447   14.056712    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.010845    1.986897   14.000947    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984557    1.993065   16.013558    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999401    0.006555   16.043848    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975451    0.013642   17.993988    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.975238    1.952845   18.033601    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988069    4.010061    9.869613    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.033792    6.026710   10.007882    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.000606    6.015381   11.996024    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.019929    4.012656   11.992293    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.968330    4.008997   14.013749    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009049    6.029381   14.021727    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977792    6.023557   16.020905    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993978    4.006022   16.021870    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.947576    4.008193   18.032926    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.972346    6.112463   18.142870    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.957646    3.973516   19.825547    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.968567    0.000728   10.000987    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.944572    2.021349    9.988468    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.993039    2.012642   12.007356    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.954826    0.003265   11.994077    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981946   -0.000997   14.013333    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.965544    2.021338   14.048289    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002387    1.988378   16.018486    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974083   -0.007222   15.998361    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.009799    0.011260   17.992160    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.010905    1.968825   18.088730    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000973    4.009905   10.038928    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.945118    5.999439    9.985539    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988288    6.008671   12.007774    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.954431    4.009569   11.996843    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011200    4.009308   14.006854    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.966413    6.003122   14.026485    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.006848    6.032668   16.019729    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981785    4.016507   16.045356    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.083814    4.010750   18.139450    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.010344    6.040877   17.978924    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:17:24  -119.997024  -2.21
iter:   2 12:18:07  -142.455894  -1.56  -2.05
iter:   3 12:18:52  -120.294036  -2.13  -1.55
iter:   4 12:19:36  -118.182176  -2.62  -2.15
iter:   5 12:20:20  -117.989786  -3.32  -2.63
iter:   6 12:21:03  -117.998974c -4.04  -2.97
iter:   7 12:21:45  -117.970135c -4.47  -2.91
iter:   8 12:22:29  -117.967902c -4.45  -3.18
iter:   9 12:23:12  -117.965352c -4.77  -3.25
iter:  10 12:23:55  -117.964177c -5.22  -3.43
iter:  11 12:24:38  -117.963376c -5.41  -3.57
iter:  12 12:25:20  -117.963375c -5.45  -3.74
iter:  13 12:26:03  -117.964520c -5.88  -3.72
iter:  14 12:26:47  -117.963387c -6.03  -3.71
iter:  15 12:27:31  -117.963382c -6.12  -3.89
iter:  16 12:28:13  -117.963337c -6.43  -4.05c
iter:  17 12:28:55  -117.963293c -6.42  -4.17c
iter:  18 12:29:38  -117.963162c -6.55  -4.17c
iter:  19 12:30:23  -117.963008c -6.83  -4.33c
iter:  20 12:31:07  -117.963104c -7.38  -4.63c
iter:  21 12:31:52  -117.963035c -7.40c -4.60c

Converged after 21 iterations.

Dipole moment: (-4.992310, -0.962423, 0.167418) |e|*Ang

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

Kinetic:       -201.487643
Potential:      +25.944859
External:        +0.000000
XC:             +61.792255
Entropy (-ST):   -2.295659
Local:           -3.064677
--------------------------
Free energy:   -119.110865
Extrapolated:  -117.963035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28424    1.34416
  0   307     -0.26864    1.27366
  0   308     -0.23596    1.11687
  0   309     -0.21871    1.03115

  1   306     -0.24858    1.17858
  1   307     -0.23078    1.09123
  1   308     -0.20616    0.96839
  1   309     -0.17787    0.82864


Fermi level: -0.21248

No gap

Forces in eV/Ang:
  0 Pd    0.00257    0.00019   -0.01162
  1 Pd   -0.00525    0.01759   -0.00022
  2 Au    0.02903    0.03396   -0.02435
  3 Pd   -0.02231    0.02048    0.02493
  4 Pd    0.00054   -0.00124   -0.02238
  5 Pd   -0.02881    0.05574    0.03530
  6 Pd   -0.01057    0.01156   -0.03152
  7 Pd   -0.01096    0.00087   -0.07052
  8 Pd   -0.03614    0.00123   -0.00155
  9 Pd    0.01652   -0.04282   -0.06634
 10 Au    0.01316    0.00081   -0.03788
 11 Pd   -0.00189   -0.02092   -0.02220
 12 Au   -0.01823   -0.03860   -0.02631
 13 Pd   -0.03449   -0.01651    0.01445
 14 Pd    0.03702    0.00323    0.04635
 15 Pd   -0.02741   -0.04767   -0.00049
 16 Pd    0.00960    0.00759   -0.03420
 17 Au    0.00909    0.00231    0.07215
 18 Pd   -0.05622    0.01484   -0.07484
 19 Au    0.01762    0.00736    0.01034
 20 Pd   -0.05023   -0.06641    0.02435
 21 Pd    0.03167   -0.00056    0.00739
 22 Pd   -0.00673   -0.00916   -0.02741
 23 Pd   -0.01774    0.00053    0.03058
 24 Au   -0.00093   -0.02611   -0.03211
 25 Pd    0.00131   -0.00008    0.03288
 26 Pd    0.01271    0.01495   -0.01551
 27 Pd    0.01073    0.03020    0.02235
 28 Pd    0.01893    0.00571   -0.03360
 29 Pd    0.05551    0.00606    0.04523
 30 Au    0.00984   -0.03321    0.04594
 31 Pd   -0.01882    0.00120   -0.00434
 32 Pd   -0.00436    0.01195   -0.00332
 33 Pd    0.01478   -0.00326    0.03001
 34 Pd    0.03342    0.01741    0.01380
 35 Pd   -0.02088    0.00360    0.00407
 36 Pd    0.01548   -0.03096    0.03623
 37 Pd    0.00049   -0.01604    0.02611
 38 Pd    0.00531   -0.00929   -0.06044
 39 Au    0.01412    0.02283    0.02628
 40 Pd    0.01946    0.07170    0.01527

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.016788    0.000929    9.978862    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.036573    1.998635   10.004273    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.996573    2.011581   11.989722    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.017680   -0.002732   12.003463    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002783   -0.001950   14.054285    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007903    1.993177   14.004664    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.982730    1.995691   16.009870    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999002    0.005658   16.038709    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.968046    0.015903   17.991613    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.976298    1.940647   18.022822    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.990182    4.010044    9.851122    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.037341    6.024169   10.005224    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.997641    6.009137   11.989207    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.012473    4.010827   11.991842    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.971938    4.009080   14.018354    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.005897    6.023489   14.024067    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982872    6.022759   16.018209    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.998950    4.009111   16.040681    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.934247    4.010389   18.020234    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.973613    6.124191   18.153866    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.944505    3.958143   19.806845    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.969552    0.000758    9.999975    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.940031    2.022158    9.984210    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991812    2.012275   12.012987    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.956144    0.000547   11.989787    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981573   -0.001221   14.017100    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.966376    2.023483   14.047790    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004191    1.994997   16.026352    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974714   -0.005105   15.991592    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.019637    0.013839   17.995439    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.014930    1.959784   18.102788    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998552    4.009929   10.040862    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.940969    5.998870    9.983978    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.990284    6.008627   12.013457    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.961376    4.011431   11.995896    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.008406    4.009509   14.010209    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.967621    5.999129   14.029659    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002919    6.027747   16.028599    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980190    4.013268   16.044496    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.096742    4.014552   18.150889    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.016008    6.054077   17.976730    ( 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 12:36:02  -118.460309  -2.70
iter:   2 12:36:56  -126.473025  -2.18  -2.37
iter:   3 12:37:40  -118.332689  -2.68  -1.78
iter:   4 12:38:25  -117.983468  -3.31  -2.50
iter:   5 12:39:10  -117.981064  -4.14  -3.23
iter:   6 12:39:55  -117.976910c -4.71  -3.28
iter:   7 12:40:41  -117.977606c -4.89  -3.48
iter:   8 12:41:25  -117.975697c -5.33  -3.49
iter:   9 12:42:10  -117.975686c -5.69  -3.74
iter:  10 12:42:54  -117.975490c -5.75  -3.86
iter:  11 12:43:38  -117.975526c -5.98  -3.81
iter:  12 12:44:24  -117.975489c -6.25  -4.07c
iter:  13 12:45:09  -117.975384c -6.66  -4.16c
iter:  14 12:45:52  -117.975548c -6.49  -4.17c
iter:  15 12:46:35  -117.975362c -6.86  -4.29c
iter:  16 12:47:19  -117.975416c -7.06  -4.47c
iter:  17 12:48:00  -117.975321c -7.40  -4.41c
iter:  18 12:48:37  -117.975332c -7.28  -4.60c
iter:  19 12:49:11  -117.975317c -7.80c -4.75c

Converged after 19 iterations.

Dipole moment: (-4.688756, -1.174035, 0.161321) |e|*Ang

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

Kinetic:       -202.687616
Potential:      +26.936597
External:        +0.000000
XC:             +61.990232
Entropy (-ST):   -2.290636
Local:           -3.069213
--------------------------
Free energy:   -119.120635
Extrapolated:  -117.975317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28846    1.34294
  0   307     -0.27362    1.27585
  0   308     -0.23581    1.09386
  0   309     -0.22333    1.03173

  1   306     -0.25223    1.17446
  1   307     -0.23397    1.08475
  1   308     -0.20930    0.96161
  1   309     -0.18127    0.82333


Fermi level: -0.21698

No gap

Forces in eV/Ang:
  0 Pd    0.00245   -0.00092   -0.00124
  1 Pd   -0.00364    0.00393   -0.00413
  2 Au   -0.00716   -0.00188   -0.00535
  3 Pd   -0.00811   -0.00688    0.01123
  4 Pd   -0.00656    0.00129   -0.04278
  5 Pd   -0.01005    0.03737    0.03970
  6 Pd   -0.00976   -0.00891   -0.01232
  7 Pd    0.00661   -0.00597   -0.04329
  8 Pd    0.02080   -0.01859   -0.00537
  9 Pd    0.00941   -0.01808   -0.03000
 10 Au   -0.00029    0.00005   -0.00729
 11 Pd   -0.00556   -0.00585    0.00284
 12 Au    0.00991   -0.00202   -0.00652
 13 Pd    0.01855    0.00813    0.01291
 14 Pd    0.03187    0.00178    0.03818
 15 Pd   -0.00719   -0.02824   -0.01840
 16 Pd   -0.01392    0.02642   -0.01545
 17 Au   -0.00694   -0.00734    0.02572
 18 Pd   -0.01515    0.01386   -0.02435
 19 Au    0.00768   -0.02041   -0.00061
 20 Pd   -0.03269   -0.03770    0.04017
 21 Pd    0.01372   -0.00088    0.02943
 22 Pd    0.00396   -0.00386   -0.00236
 23 Pd   -0.00183    0.00730    0.01046
 24 Au    0.00343    0.00588    0.00410
 25 Pd    0.00171   -0.00031    0.02252
 26 Pd    0.00444    0.00174   -0.03951
 27 Pd    0.02164   -0.01038   -0.00862
 28 Pd    0.00523    0.00200   -0.01972
 29 Pd    0.01515   -0.01186    0.02675
 30 Au   -0.01032    0.02054    0.01090
 31 Pd   -0.00699    0.00077    0.01389
 32 Pd    0.00202    0.00246   -0.01105
 33 Pd   -0.01522   -0.01132    0.01150
 34 Pd   -0.01625   -0.00777    0.01004
 35 Pd   -0.01511    0.00310   -0.01108
 36 Pd    0.00575   -0.00818    0.02653
 37 Pd    0.03172    0.02515   -0.00318
 38 Pd   -0.00739    0.01433   -0.04214
 39 Au   -0.00445    0.01748    0.02795
 40 Pd   -0.00014    0.02382    0.01426

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.017900    0.000856    9.978213    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.037117    1.999612   10.003619    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.995592    2.012817   11.987431    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.016175   -0.003222   12.005729    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001768   -0.001894   14.048064    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006178    1.998837   14.009767    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.980651    1.995032   16.007953    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999825    0.004200   16.033031    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.968869    0.014302   17.990143    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.977655    1.935309   18.016599    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.990554    4.010033    9.845279    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.037748    6.022905   10.004964    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.997779    6.007266   11.986718    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.012497    4.011451   11.993074    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976335    4.009316   14.023102    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.004458    6.018790   14.022671    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983189    6.025708   16.016271    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.000249    4.009869   16.049721    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.929072    4.012639   18.014184    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.974843    6.124945   18.156467    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.936977    3.949529   19.805683    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.971013    0.000669   10.003102    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.939335    2.022149    9.982987    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991431    2.012792   12.015757    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.957309    0.000735   11.989927    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981738   -0.001298   14.020146    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967181    2.023897   14.042676    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.007557    1.995758   16.027870    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.975430   -0.003734   15.987641    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.023768    0.013080   17.999173    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.014711    1.960087   18.107568    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997198    4.010015   10.043035    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.940116    5.998740    9.982188    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988911    6.007509   12.016374    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.961702    4.010849   11.996565    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.005792    4.009924   14.010142    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968697    5.997559   14.032602    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004895    6.029037   16.031107    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.978315    4.013738   16.040389    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.099857    4.017670   18.156951    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.017430    6.060053   17.977742    ( 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 12:50:01  -117.995419  -3.33
iter:   2 12:50:34  -118.034220  -3.88  -3.11
iter:   3 12:51:07  -118.021596c -4.16  -2.87
iter:   4 12:51:40  -117.980928c -4.65  -2.86
iter:   5 12:52:17  -117.979951c -5.43  -3.55
iter:   6 12:52:53  -117.979587c -5.61  -3.70
iter:   7 12:53:35  -117.979390c -5.65  -3.84
iter:   8 12:54:19  -117.979480c -6.06  -4.04c
iter:   9 12:55:02  -117.979266c -6.35  -4.13c
iter:  10 12:55:47  -117.979491c -6.31  -3.95
iter:  11 12:56:29  -117.979310c -6.70  -4.26c
iter:  12 12:57:11  -117.979324c -6.84  -4.39c
iter:  13 12:57:56  -117.979302c -7.20  -4.54c
iter:  14 12:58:42  -117.979297c -7.27  -4.66c
iter:  15 12:59:25  -117.979391c -7.54c -4.79c

Converged after 15 iterations.

Dipole moment: (-4.578482, -1.039525, 0.159974) |e|*Ang

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

Kinetic:       -203.232895
Potential:      +27.408009
External:        +0.000000
XC:             +62.065744
Entropy (-ST):   -2.289245
Local:           -3.075627
--------------------------
Free energy:   -119.124013
Extrapolated:  -117.979391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29058    1.34689
  0   307     -0.27506    1.27687
  0   308     -0.23525    1.08501
  0   309     -0.22506    1.03429

  1   306     -0.25284    1.17148
  1   307     -0.23390    1.07831
  1   308     -0.21021    0.96006
  1   309     -0.18202    0.82104


Fermi level: -0.21820

No gap

Forces in eV/Ang:
  0 Pd    0.00141   -0.00123   -0.00258
  1 Pd   -0.00330    0.00047    0.00204
  2 Au    0.01374    0.01056   -0.00166
  3 Pd    0.00500    0.00741    0.00834
  4 Pd    0.00749    0.00203   -0.01133
  5 Pd   -0.00160    0.00632    0.01513
  6 Pd   -0.01156   -0.01207    0.00290
  7 Pd    0.00617   -0.00702   -0.01494
  8 Pd    0.01262    0.00196   -0.00619
  9 Pd    0.00528   -0.00122   -0.00610
 10 Au   -0.00234   -0.00093    0.00402
 11 Pd   -0.00388   -0.00095    0.00127
 12 Au   -0.00294   -0.00881   -0.00141
 13 Pd    0.00389   -0.00794   -0.00045
 14 Pd    0.00801    0.00105    0.01335
 15 Pd    0.00198   -0.00656    0.00743
 16 Pd   -0.01021    0.01630   -0.00752
 17 Au    0.00245    0.00091    0.00401
 18 Pd   -0.00100    0.00458   -0.00121
 19 Au    0.00612   -0.02890   -0.00100
 20 Pd   -0.02421   -0.02743    0.01125
 21 Pd    0.00165   -0.00133    0.02613
 22 Pd    0.00328    0.00088    0.00010
 23 Pd   -0.01245   -0.00239    0.00124
 24 Au   -0.01113   -0.01216    0.00220
 25 Pd   -0.00689    0.00057   -0.00296
 26 Pd   -0.00018    0.01101   -0.00810
 27 Pd    0.01533   -0.00986   -0.00824
 28 Pd    0.00826    0.01131    0.00757
 29 Pd    0.00212   -0.00435    0.00931
 30 Au   -0.00008    0.01462   -0.00518
 31 Pd    0.00020   -0.00026    0.00684
 32 Pd    0.00219   -0.00145   -0.00115
 33 Pd    0.00484    0.00384    0.00135
 34 Pd   -0.00840    0.00606    0.00634
 35 Pd   -0.00360    0.00151    0.00901
 36 Pd    0.00216   -0.00421   -0.00407
 37 Pd    0.01514    0.01447   -0.01176
 38 Pd   -0.00687    0.00933   -0.00924
 39 Au   -0.01233    0.01016    0.02205
 40 Pd   -0.00109    0.00260    0.00712

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.633    15.633   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     83.707    83.707   1.3% ||
Hamiltonian:                                11.347     0.070   0.0% |
 Atomic:                                     1.943     1.078   0.0% |
  XC Correction:                             0.865     0.865   0.0% |
 Calculate atomic Hamiltonians:              6.049     6.049   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 3.242     3.242   0.1% |
LCAO initialization:                        76.036     0.375   0.0% |
 LCAO eigensolver:                           6.046     0.002   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.386     0.386   0.0% |
  Potential matrix:                          5.539     5.539   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              68.355    68.355   1.1% |
 Set positions (LCAO WFS):                   1.260     0.292   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.665     0.665   0.0% |
  ST tci:                                    0.234     0.234   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.464     0.464   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                5886.721    66.332   1.1% |
 Davidson:                                5086.375   981.208  15.7% |-----|
  Apply H:                                 523.566   511.503   8.2% |--|
   HMM T:                                   12.063    12.063   0.2% |
  Subspace diag:                           883.527     0.039   0.0% |
   calc_h_matrix:                          649.257   135.620   2.2% ||
    Apply H:                               513.637   501.471   8.0% |--|
     HMM T:                                 12.165    12.165   0.2% |
   diagonalize:                             18.085    18.085   0.3% |
   rotate_psi:                             216.145   216.145   3.5% ||
  calc. matrices:                         1870.806   833.580  13.3% |----|
   Apply H:                               1037.226  1013.382  16.2% |-----|
    HMM T:                                  23.844    23.844   0.4% |
  diagonalize:                             440.689   440.689   7.0% |--|
  rotate_psi:                              386.580   386.580   6.2% |-|
 Density:                                  444.588     0.008   0.0% |
  Atomic density matrices:                   1.650     1.650   0.0% |
  Mix:                                     178.917   178.917   2.9% ||
  Multipole moments:                         0.120     0.120   0.0% |
  Pseudo density:                          263.894   263.887   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              256.647     1.804   0.0% |
  Atomic:                                   42.071    22.999   0.4% |
   XC Correction:                           19.072    19.072   0.3% |
  Calculate atomic Hamiltonians:           138.649   138.649   2.2% ||
  Communicate:                               0.221     0.221   0.0% |
  Poisson:                                   1.093     1.093   0.0% |
  XC 3D grid:                               72.808    72.808   1.2% |
 Orthonormalize:                            32.779     0.003   0.0% |
  calc_s_matrix:                             2.813     2.813   0.0% |
  inverse-cholesky:                         14.456    14.456   0.2% |
  projections:                               9.954     9.954   0.2% |
  rotate_psi_s:                              5.554     5.554   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     185.150   185.150   3.0% ||
-------------------------------------------------------------------
Total:                                              6259.094 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:59:40 2023
