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

User:   lacmarco@node054.cluster
Date:   Mon Mar 27 11:13:03 2023
Arch:   x86_64
Pid:    87812
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: 181.61 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Au     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 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 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 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:15:41  -152.301032
iter:   2 11:16:28  -143.802291  -1.28  -1.20
iter:   3 11:17:13  -151.960878  -1.50  -1.26
iter:   4 11:17:58  -144.482825  -1.30  -1.23
iter:   5 11:18:45  -134.974891  -0.65  -1.29
iter:   6 11:19:32  -126.251167  -1.44  -1.61
iter:   7 11:20:19  -120.157351  -1.79  -1.78
iter:   8 11:21:06  -119.281039  -2.29  -1.83
iter:   9 11:21:52  -121.893633  -2.20  -1.90
iter:  10 11:22:38  -118.257285  -2.40  -1.83
iter:  11 11:23:25  -117.854711  -2.64  -2.07
iter:  12 11:24:10  -117.784612  -2.97  -2.14
iter:  13 11:24:56  -117.688535c -3.10  -2.18
iter:  14 11:25:42  -117.648847c -3.22  -2.24
iter:  15 11:26:28  -117.673791c -3.37  -2.31
iter:  16 11:27:13  -117.653192c -3.13  -2.42
iter:  17 11:28:00  -117.464172c -3.12  -2.41
iter:  18 11:28:45  -117.433259c -4.11  -2.70
iter:  19 11:29:31  -117.394520c -4.32  -2.76
iter:  20 11:30:19  -117.388230c -4.50  -2.97
iter:  21 11:31:05  -117.383399c -4.47  -3.14
iter:  22 11:31:52  -117.383184c -4.88  -3.31
iter:  23 11:32:39  -117.382712c -5.36  -3.36
iter:  24 11:33:27  -117.383534c -5.29  -3.40
iter:  25 11:34:14  -117.382481c -5.65  -3.45
iter:  26 11:35:02  -117.383684c -5.70  -3.49
iter:  27 11:35:50  -117.382110c -5.87  -3.49
iter:  28 11:36:38  -117.381744c -5.76  -3.69
iter:  29 11:37:25  -117.381691c -5.86  -3.82
iter:  30 11:38:12  -117.381740c -6.18  -3.95
iter:  31 11:39:01  -117.381971c -6.44  -4.12c
iter:  32 11:39:49  -117.381692c -6.95  -4.15c
iter:  33 11:40:36  -117.381761c -7.21  -4.31c
iter:  34 11:41:21  -117.381677c -7.18  -4.45c
iter:  35 11:42:09  -117.381629c -7.57c -4.64c

Converged after 35 iterations.

Dipole moment: (-3.895349, -0.008355, 0.210840) |e|*Ang

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

Kinetic:       -188.351455
Potential:      +15.106476
External:        +0.000000
XC:             +60.075637
Entropy (-ST):   -2.293565
Local:           -3.065505
--------------------------
Free energy:   -118.528412
Extrapolated:  -117.381629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30092    1.46401
  0   307     -0.26448    1.30968
  0   308     -0.23175    1.15528
  0   309     -0.20207    1.00816

  1   306     -0.24332    1.21119
  1   307     -0.22395    1.11703
  1   308     -0.19800    0.98778
  1   309     -0.15126    0.75894


Fermi level: -0.20044

No gap

Forces in eV/Ang:
  0 Pd    0.08248    0.09096    0.20036
  1 Pd   -0.19630   -0.07333    0.05294
  2 Pd   -0.00174   -0.00823   -0.09967
  3 Pd   -0.11889   -0.00001   -0.19681
  4 Pd   -0.00595    0.14980   -0.46819
  5 Pd   -0.00692    0.02652   -0.03154
  6 Au    0.15185    0.34885   -0.07984
  7 Pd    0.44480    0.12668    0.16334
  8 Au    0.17453    0.00086    0.81985
  9 Pd    0.18069    0.08958    0.25388
 10 Pd    0.09376   -0.10426    0.19763
 11 Pd   -0.08084    0.09178    0.16376
 12 Pd    0.03146    0.01346   -0.09619
 13 Pd   -0.28579   -0.00748   -0.09432
 14 Pd   -0.10912   -0.14330   -0.26024
 15 Au    0.16787   -0.01849   -0.18231
 16 Au   -0.01777   -0.35586    0.08783
 17 Pd    0.23002   -0.12886    0.14064
 18 Pd    0.03378    0.00110    0.34129
 19 Pd    0.19612   -0.10257    0.28147
 20 Pd   -0.00436    0.00067   -1.13460
 21 Pd   -0.08657   -0.04053    0.05882
 22 Pd    0.22525   -0.07624    0.07680
 23 Au   -0.01011   -0.21750    0.07934
 24 Pd    0.13120    0.03440    0.02498
 25 Pd    0.00495    0.01332    0.01079
 26 Pd   -0.00405    0.12574   -0.12266
 27 Pd   -0.09087    0.08479    0.08224
 28 Au   -0.55834    0.00277   -0.05489
 29 Pd   -0.16590   -0.00383   -0.10909
 30 Pd   -0.18041    0.22250    0.07438
 31 Au   -0.12716    0.05338   -0.50760
 32 Au    0.11651    0.11466   -0.32611
 33 Pd   -0.03333    0.15727    0.06555
 34 Pd    0.27422   -0.02675    0.17653
 35 Pd    0.12131   -0.00854    0.20015
 36 Pd   -0.13870   -0.14228   -0.26518
 37 Pd    0.01863   -0.08215    0.18437
 38 Pd   -0.25012    0.00040    0.16251
 39 Pd   -0.02347    0.00223    0.04003
 40 Pd   -0.17250   -0.21117    0.09019

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996457    0.009096   10.020036    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974027    1.998114   10.005294    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988035    2.004625   11.995480    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981767   -0.000001   11.985766    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987614    0.014980   13.964075    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992964    2.008099   14.007741    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.003394    2.040332   16.008358    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.038137    0.012668   16.032677    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.005662    0.000086   18.103774    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.011725    2.014406   18.047178    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997585    4.000469   10.019763    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985573    6.025520   10.016376    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.991355    6.017688   11.995829    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.965077    4.010147   11.996015    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977297    3.996565   13.984871    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.010444    6.014493   13.992664    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.986432    5.980756   16.025125    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.016659    3.998009   16.030406    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.991587    4.011005   18.055918    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013268    6.006086   18.049937    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993220    4.010962   19.913777    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990447   -0.004053   10.005882    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.005286    1.997823   10.007680    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.998093    1.983698   12.013382    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995882    0.003440   12.007946    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999599    0.001332   14.011974    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982357    2.018022   13.998628    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990017    2.013926   16.024566    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.926928    0.000277   16.010853    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.982514   -0.000383   18.010881    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964721    2.027698   18.029227    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.986388    4.016232    9.949240    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.994413    6.027809    9.967389    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.995771    6.032069   12.012003    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.010184    4.008219   12.023101    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011235    4.010041   14.030910    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968892    6.002114   13.984377    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000967    6.008127   16.034779    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.957750    4.010935   16.032594    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.996757    4.011118   18.025793    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.965512    5.995225   18.030809    ( 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 11:43:30  -122.157465  -1.41
iter:   2 11:44:26  -120.831611  -1.77  -1.92
iter:   3 11:45:25  -120.389283  -2.25  -1.99
iter:   4 11:46:38  -119.368849  -2.61  -1.96
iter:   5 11:47:29  -118.108489  -2.93  -2.09
iter:   6 11:48:26  -117.777028  -3.03  -2.33
iter:   7 11:49:21  -117.719861  -3.62  -2.62
iter:   8 11:50:11  -117.696529c -3.37  -2.75
iter:   9 11:51:00  -117.691252c -4.03  -2.89
iter:  10 11:51:49  -117.683471c -4.69  -2.97
iter:  11 11:52:38  -117.685722c -4.65  -3.06
iter:  12 11:53:28  -117.680923c -4.56  -3.07
iter:  13 11:54:18  -117.680017c -4.76  -3.18
iter:  14 11:55:06  -117.679856c -5.23  -3.39
iter:  15 11:55:55  -117.678651c -4.95  -3.51
iter:  16 11:56:44  -117.679892c -5.39  -3.64
iter:  17 11:57:33  -117.678067c -5.53  -3.54
iter:  18 11:58:22  -117.678161c -6.10  -3.74
iter:  19 11:59:10  -117.677827c -6.26  -3.80
iter:  20 12:00:01  -117.677742c -6.12  -3.90
iter:  21 12:00:51  -117.677700c -6.36  -4.04c
iter:  22 12:01:41  -117.677705c -6.47  -4.10c
iter:  23 12:02:32  -117.677752c -6.85  -4.12c
iter:  24 12:03:20  -117.677765c -6.87  -4.23c
iter:  25 12:04:07  -117.677946c -6.71  -4.32c
iter:  26 12:04:58  -117.677810c -7.17  -4.29c
iter:  27 12:05:49  -117.677794c -7.32  -4.58c
iter:  28 12:06:41  -117.677759c -7.27  -4.66c
iter:  29 12:07:32  -117.677737c -7.90c -4.80c

Converged after 29 iterations.

Dipole moment: (-4.961405, -1.739613, 0.203151) |e|*Ang

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

Kinetic:       -195.154956
Potential:      +20.803779
External:        +0.000000
XC:             +60.907461
Entropy (-ST):   -2.292890
Local:           -3.087577
--------------------------
Free energy:   -118.824182
Extrapolated:  -117.677737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30822    1.46284
  0   307     -0.27513    1.32342
  0   308     -0.23775    1.14751
  0   309     -0.20813    1.00048

  1   306     -0.25160    1.21444
  1   307     -0.23396    1.12891
  1   308     -0.20118    0.96573
  1   309     -0.15597    0.74540


Fermi level: -0.20803

No gap

Forces in eV/Ang:
  0 Pd    0.02892    0.04500    0.04051
  1 Pd   -0.05033   -0.01363   -0.00293
  2 Pd    0.01752   -0.00892   -0.02682
  3 Pd   -0.00942    0.02184   -0.03684
  4 Pd   -0.01030   -0.01128    0.08966
  5 Pd    0.02298    0.01325   -0.05452
  6 Au   -0.05286   -0.16733    0.14681
  7 Pd   -0.10589   -0.02469    0.10460
  8 Au    0.00057    0.01404    0.16726
  9 Pd    0.04584   -0.12608    0.08824
 10 Pd    0.01227   -0.04135    0.04584
 11 Pd   -0.02911    0.03553    0.05995
 12 Pd   -0.04302    0.01004   -0.04801
 13 Pd    0.08456   -0.05211   -0.06906
 14 Pd    0.02487    0.03336   -0.03400
 15 Au   -0.05182   -0.00811    0.08953
 16 Au    0.01516    0.14329    0.02458
 17 Pd    0.06944    0.03871    0.02812
 18 Pd   -0.13289   -0.01828    0.12913
 19 Pd    0.05489    0.12020    0.04513
 20 Pd    0.02393   -0.00517   -0.52750
 21 Pd   -0.02343   -0.02223    0.01517
 22 Pd    0.05718    0.00616    0.06277
 23 Au   -0.02066    0.13221   -0.10512
 24 Pd    0.00828   -0.04244   -0.04420
 25 Pd   -0.05022    0.01031   -0.05033
 26 Pd    0.00884    0.00716    0.04567
 27 Pd   -0.02530    0.07807    0.01352
 28 Au    0.27317    0.01536    0.07993
 29 Pd   -0.08180    0.00568    0.09262
 30 Pd   -0.02072    0.04718    0.00932
 31 Au   -0.01188   -0.00495   -0.12006
 32 Au    0.01962    0.00414   -0.14810
 33 Pd    0.07318   -0.06810   -0.13270
 34 Pd   -0.10752    0.02628   -0.15439
 35 Pd   -0.00001   -0.03648   -0.03443
 36 Pd    0.01920   -0.00748   -0.02606
 37 Pd   -0.06276   -0.08107    0.04277
 38 Pd   -0.05760   -0.02070    0.08706
 39 Pd    0.12879   -0.00606    0.04885
 40 Pd   -0.03361   -0.04126    0.07094

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001288    0.015899   10.028423    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.964613    1.995179   10.005976    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989974    2.003464   11.990558    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.978436    0.002458   11.977860    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986341    0.016571   13.965224    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995419    2.010097   14.001002    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.000345    2.028162   16.023357    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.034714    0.012309   16.047569    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.009060    0.001682   18.138259    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.020336    2.001926   18.061959    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000757    3.993823   10.028696    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.980753    6.031271   10.026252    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987114    6.019075   11.988588    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.969135    4.004139   11.986441    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978012    3.997582   13.976073    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.007818    6.013228   13.999259    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.987800    5.990086   16.029569    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.028868    3.999904   16.036257    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.977275    4.008968   18.076971    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.023192    6.017655   18.060392    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995831    4.010393   19.832734    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986157   -0.007329   10.008713    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.016024    1.997060   10.016212    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.995575    1.994424   12.003065    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.999320   -0.000680   12.003448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994041    0.002746   14.006515    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983275    2.021229   14.001426    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985433    2.024333   16.027658    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.947009    0.002058   16.018802    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.970139    0.000183   18.019221    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.958942    2.037258   18.031697    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.982622    4.016695    9.926032    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.998847    6.030465    9.944491    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003370    6.027409   11.998319    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.003319    4.010667   12.009096    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.013551    4.005772   14.030858    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968403    5.998555   13.976379    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994259    5.997434   16.043115    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.946490    4.008613   16.045496    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.010804    4.010478   18.032055    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.958434    5.986547   18.040516    ( 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 12:08:47  -119.345146  -2.04
iter:   2 12:09:37  -119.419727  -2.05  -2.10
iter:   3 12:10:28  -118.811363  -2.72  -2.16
iter:   4 12:11:20  -117.839877  -3.30  -2.17
iter:   5 12:12:12  -117.774068  -4.05  -2.71
iter:   6 12:13:04  -117.757973c -3.94  -2.91
iter:   7 12:13:56  -117.749760c -4.40  -3.01
iter:   8 12:14:48  -117.746378c -4.41  -3.18
iter:   9 12:15:39  -117.745652c -4.73  -3.32
iter:  10 12:16:30  -117.747350c -5.23  -3.43
iter:  11 12:17:21  -117.745673c -5.37  -3.34
iter:  12 12:18:12  -117.745212c -5.12  -3.52
iter:  13 12:19:03  -117.745231c -5.67  -3.76
iter:  14 12:19:54  -117.745020c -6.11  -3.86
iter:  15 12:20:43  -117.744762c -5.75  -3.88
iter:  16 12:21:36  -117.744830c -6.14  -4.18c
iter:  17 12:22:28  -117.744719c -6.56  -4.14c
iter:  18 12:23:21  -117.744671c -6.77  -3.97
iter:  19 12:24:12  -117.744682c -7.07  -4.46c
iter:  20 12:25:04  -117.744694c -7.22  -4.56c
iter:  21 12:25:56  -117.744689c -7.55c -4.69c

Converged after 21 iterations.

Dipole moment: (-4.962027, -2.119939, 0.192966) |e|*Ang

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

Kinetic:       -196.585317
Potential:      +21.884008
External:        +0.000000
XC:             +61.184579
Entropy (-ST):   -2.288772
Local:           -3.083572
--------------------------
Free energy:   -118.889074
Extrapolated:  -117.744689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31397    1.46093
  0   307     -0.28160    1.32446
  0   308     -0.24258    1.14060
  0   309     -0.21746    1.01594

  1   306     -0.25522    1.20192
  1   307     -0.24144    1.13500
  1   308     -0.20721    0.96471
  1   309     -0.15883    0.72967


Fermi level: -0.21427

No gap

Forces in eV/Ang:
  0 Pd   -0.00742    0.00547   -0.02806
  1 Pd    0.00177   -0.00015   -0.05385
  2 Pd   -0.01287    0.00555    0.07359
  3 Pd    0.03399   -0.01020    0.06999
  4 Pd    0.01778   -0.00740    0.05367
  5 Pd   -0.02720   -0.00519    0.01593
  6 Au    0.04068    0.00148    0.08542
  7 Pd   -0.06756   -0.00399    0.02729
  8 Au   -0.03419   -0.01086    0.12038
  9 Pd    0.00345   -0.15767   -0.06045
 10 Pd   -0.00486    0.00021   -0.01049
 11 Pd   -0.01643    0.00185    0.01099
 12 Pd   -0.02226   -0.01050    0.00014
 13 Pd    0.08441    0.02871   -0.01182
 14 Pd    0.00539    0.00063    0.05517
 15 Au   -0.01037    0.00116   -0.01621
 16 Au   -0.00131    0.01205    0.07862
 17 Pd   -0.10113   -0.00903    0.07287
 18 Pd   -0.16313    0.00401   -0.08935
 19 Pd   -0.01113    0.15744   -0.07136
 20 Pd    0.04806   -0.00068   -0.06578
 21 Pd    0.00472    0.00202   -0.00239
 22 Pd    0.00360    0.00298    0.01131
 23 Au    0.02815    0.05071   -0.07043
 24 Pd   -0.04437   -0.01008   -0.01724
 25 Pd    0.00908   -0.00260    0.01654
 26 Pd    0.00143   -0.00666    0.01340
 27 Pd    0.01513   -0.07817   -0.00053
 28 Au    0.01992   -0.03348    0.07623
 29 Pd    0.04228    0.00903    0.03221
 30 Pd   -0.02012   -0.03210    0.04262
 31 Au   -0.00331   -0.00097   -0.09589
 32 Au    0.01901   -0.00361   -0.11328
 33 Pd    0.01159   -0.06070   -0.05764
 34 Pd   -0.07792    0.02418   -0.10690
 35 Pd   -0.00458    0.01344   -0.07017
 36 Pd    0.00079    0.00775    0.04610
 37 Pd    0.03850    0.07345   -0.01490
 38 Pd    0.07771    0.01970   -0.00885
 39 Pd    0.13691   -0.00972    0.00020
 40 Pd   -0.00411    0.03336    0.04485

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002393    0.019263   10.028811    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960691    1.993799    9.999885    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988998    2.003728   11.997454    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980859    0.001984   11.982798    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988086    0.017044   13.969444    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992816    2.010249   14.000634    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.005264    2.026521   16.038149    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.027929    0.012446   16.056609    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.006959    0.000860   18.168804    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.024553    1.979112   18.060712    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001716    3.991128   10.031402    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.976729    6.033862   10.031698    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.983216    6.018304   11.985743    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979124    4.005715   11.981396    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978263    3.997144   13.978535    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.006692    6.012860   13.998293    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.987969    5.992447   16.041155    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.021665    3.998642   16.047892    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.952881    4.008821   18.074676    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.026124    6.040076   18.056591    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.002540    4.010132   19.792269    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984867   -0.008359   10.009663    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.021196    1.996738   10.020761    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.998175    2.002788   11.991599    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995728   -0.003025   12.000048    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.993420    0.002954   14.006878    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983718    2.022166   14.003243    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985304    2.018528   16.029057    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.952567   -0.001474   16.030372    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.970433    0.001451   18.025190    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953579    2.037652   18.038154    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.980275    4.017035    9.903906    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.003273    6.031535    9.921389    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.007013    6.019391   11.987273    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993170    4.014258   11.992545    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.014433    4.006017   14.023391    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.967534    5.997544   13.977952    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996968    6.002583   16.045011    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.950999    4.010299   16.049457    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.031952    4.009094   18.034303    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.954671    5.986655   18.049639    ( 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 12:27:12  -118.676731  -2.35
iter:   2 12:28:01  -126.199257  -2.06  -2.23
iter:   3 12:28:51  -118.385408  -2.41  -1.83
iter:   4 12:29:40  -117.841598  -3.12  -2.37
iter:   5 12:30:28  -117.813847  -3.70  -2.81
iter:   6 12:31:18  -117.795598c -4.37  -2.83
iter:   7 12:32:08  -117.787023c -4.68  -3.05
iter:   8 12:32:57  -117.777182c -4.56  -3.16
iter:   9 12:33:46  -117.776632c -5.13  -3.46
iter:  10 12:34:34  -117.776663c -5.60  -3.60
iter:  11 12:35:23  -117.776287c -5.52  -3.68
iter:  12 12:36:11  -117.776846c -5.84  -3.79
iter:  13 12:37:01  -117.776360c -6.15  -3.75
iter:  14 12:37:48  -117.776445c -6.57  -4.05c
iter:  15 12:38:39  -117.776285c -6.25  -3.96
iter:  16 12:39:28  -117.776184c -6.53  -4.23c
iter:  17 12:40:20  -117.776140c -6.95  -4.32c
iter:  18 12:41:12  -117.776074c -7.08  -4.40c
iter:  19 12:42:04  -117.776117c -7.32  -4.36c
iter:  20 12:42:56  -117.776103c -7.88c -4.50c

Converged after 20 iterations.

Dipole moment: (-4.724051, -1.994487, 0.183877) |e|*Ang

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

Kinetic:       -198.628587
Potential:      +23.518375
External:        +0.000000
XC:             +61.544747
Entropy (-ST):   -2.283699
Local:           -3.068789
--------------------------
Free energy:   -118.917953
Extrapolated:  -117.776103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31957    1.45363
  0   307     -0.28904    1.32445
  0   308     -0.24986    1.13979
  0   309     -0.22692    1.02599

  1   306     -0.26200    1.19876
  1   307     -0.24943    1.13770
  1   308     -0.21615    0.97219
  1   309     -0.16377    0.71809


Fermi level: -0.22172

No gap

Forces in eV/Ang:
  0 Pd   -0.00792   -0.00449   -0.01664
  1 Pd    0.00869   -0.00314   -0.02601
  2 Pd   -0.00078    0.01776    0.04730
  3 Pd    0.03547    0.00808    0.04664
  4 Pd   -0.01541   -0.01762    0.05038
  5 Pd    0.00857    0.00783    0.02939
  6 Au   -0.02024   -0.02031    0.01636
  7 Pd   -0.02805   -0.02029   -0.05590
  8 Au   -0.07339   -0.00783    0.07252
  9 Pd   -0.00243   -0.04241   -0.03562
 10 Pd    0.00216    0.00460   -0.01659
 11 Pd   -0.00946    0.00211   -0.01769
 12 Pd   -0.02792   -0.01279    0.02263
 13 Pd    0.01495    0.01459    0.00708
 14 Pd   -0.01036    0.01124    0.03495
 15 Au    0.00142   -0.01510    0.01215
 16 Au   -0.00199    0.01938    0.02533
 17 Pd   -0.01428    0.01345    0.05438
 18 Pd   -0.04802    0.00745   -0.04052
 19 Pd   -0.01146    0.04099   -0.04991
 20 Pd    0.01401    0.00290    0.03379
 21 Pd    0.00520    0.00170   -0.01105
 22 Pd   -0.00109   -0.00493   -0.02992
 23 Au   -0.00194   -0.01731   -0.00553
 24 Pd   -0.03191   -0.02030    0.00496
 25 Pd    0.02359    0.00359    0.00731
 26 Pd   -0.00025   -0.01422    0.01747
 27 Pd    0.02401   -0.03009   -0.02949
 28 Au    0.01147    0.00464    0.02951
 29 Pd    0.08344    0.00090    0.03060
 30 Pd   -0.00167   -0.07138    0.04013
 31 Au   -0.00466    0.00422   -0.08282
 32 Au    0.01242    0.00591   -0.06239
 33 Pd    0.00869   -0.00462   -0.01715
 34 Pd    0.00015    0.02993   -0.02094
 35 Pd   -0.01637    0.00848    0.02225
 36 Pd    0.01325    0.01140    0.03531
 37 Pd    0.01223    0.02521   -0.03891
 38 Pd    0.03009    0.00084   -0.07521
 39 Pd    0.02770    0.00034   -0.04928
 40 Pd    0.00341    0.06300    0.04788

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002235    0.020397   10.027807    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.959583    1.992591    9.994877    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988875    2.006109   12.005061    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985871    0.003282   11.989366    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986230    0.015058   13.977175    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993636    2.011639   14.003775    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.003480    2.022167   16.045874    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.022353    0.009748   16.053090    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.996833   -0.000240   18.191511    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.026493    1.966067   18.057485    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002730    3.990185   10.031052    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.973744    6.035591   10.031966    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977882    6.016516   11.987197    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983924    4.007404   11.979861    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976868    3.998575   13.982688    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.006453    6.010504   14.000350    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.987883    5.996505   16.048208    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.019564    4.000291   16.059208    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.938383    4.009573   18.071347    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.026660    6.052704   18.050246    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.006484    4.010401   19.775889    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984662   -0.008816   10.008768    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.023861    1.995806   10.018861    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.998250    2.003575   11.986777    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.990939   -0.006894   11.999361    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.995871    0.003688   14.007336    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983902    2.020939   14.006340    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987960    2.014228   16.025773    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.957431   -0.001503   16.038283    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.980424    0.001959   18.031835    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.951124    2.029223   18.045716    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.978459    4.017814    9.883555    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.006758    6.033057    9.903839    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010019    6.016322   11.980527    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.990074    4.019583   11.983957    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.012783    4.006732   14.024783    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968957    5.998302   13.982022    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998558    6.006008   16.041278    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.954707    4.010561   16.041739    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.042792    4.008717   18.028829    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.953176    5.994167   18.059834    ( 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 12:43:58  -118.240476  -2.71
iter:   2 12:44:45  -126.098980  -2.21  -2.37
iter:   3 12:45:35  -118.134246  -2.68  -1.81
iter:   4 12:46:34  -117.802628  -3.33  -2.51
iter:   5 12:47:44  -117.796491  -4.25  -3.16
iter:   6 12:48:54  -117.792489c -4.53  -3.24
iter:   7 12:49:48  -117.791951c -4.95  -3.41
iter:   8 12:50:39  -117.791439c -5.27  -3.45
iter:   9 12:51:28  -117.791042c -5.78  -3.63
iter:  10 12:52:20  -117.790984c -5.71  -3.68
iter:  11 12:53:05  -117.790800c -5.79  -3.85
iter:  12 12:53:53  -117.790767c -6.22  -3.90
iter:  13 12:54:45  -117.790716c -6.53  -4.01c
iter:  14 12:55:35  -117.790592c -6.35  -4.09c
iter:  15 12:56:25  -117.790703c -7.01  -4.28c
iter:  16 12:57:19  -117.790536c -6.72  -4.19c
iter:  17 12:58:10  -117.790527c -7.28  -4.43c
iter:  18 12:58:59  -117.790489c -7.52c -4.48c

Converged after 18 iterations.

Dipole moment: (-4.422700, -1.698766, 0.180422) |e|*Ang

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

Kinetic:       -200.727834
Potential:      +25.242274
External:        +0.000000
XC:             +61.897468
Entropy (-ST):   -2.279790
Local:           -3.062501
--------------------------
Free energy:   -118.930384
Extrapolated:  -117.790489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32401    1.45085
  0   307     -0.29465    1.32656
  0   308     -0.25554    1.14245
  0   309     -0.23302    1.03082

  1   306     -0.26841    1.20481
  1   307     -0.25433    1.13653
  1   308     -0.22272    0.97932
  1   309     -0.16739    0.71114


Fermi level: -0.22686

No gap

Forces in eV/Ang:
  0 Pd    0.00124   -0.00185    0.01841
  1 Pd    0.00603   -0.00090    0.00336
  2 Pd   -0.00138   -0.00444    0.01077
  3 Pd   -0.01367   -0.00442    0.01594
  4 Pd   -0.00736   -0.00680   -0.00884
  5 Pd   -0.00109    0.01548    0.02868
  6 Au   -0.00331   -0.00101   -0.00136
  7 Pd    0.01623    0.00317   -0.01206
  8 Au   -0.03939   -0.00233    0.04226
  9 Pd   -0.00366   -0.00707   -0.02047
 10 Pd    0.00576    0.00232   -0.01166
 11 Pd   -0.00710    0.00523   -0.00963
 12 Pd    0.00208    0.01108    0.01054
 13 Pd   -0.00125    0.00225    0.00084
 14 Pd    0.00222   -0.00051    0.01973
 15 Au    0.00179   -0.01289   -0.00777
 16 Au   -0.01178    0.00382    0.01535
 17 Pd   -0.00530   -0.00852    0.02138
 18 Pd   -0.00009    0.00128   -0.00749
 19 Pd   -0.00071    0.00233   -0.00948
 20 Pd   -0.00121    0.00583    0.01086
 21 Pd    0.00270   -0.00080   -0.01782
 22 Pd   -0.00408   -0.00127   -0.01689
 23 Au    0.01048    0.01197    0.00826
 24 Pd    0.00757   -0.00213    0.00195
 25 Pd    0.01983   -0.00914    0.00330
 26 Pd   -0.00614   -0.00247   -0.02341
 27 Pd    0.00722   -0.01133   -0.00188
 28 Au   -0.01547   -0.00253   -0.00405
 29 Pd    0.03348   -0.00499    0.00129
 30 Pd   -0.00288   -0.02541    0.02580
 31 Au   -0.00185   -0.00037   -0.03723
 32 Au    0.00393    0.00395   -0.02839
 33 Pd   -0.00031   -0.00369    0.00119
 34 Pd   -0.00571   -0.00296    0.01168
 35 Pd   -0.00059   -0.00202    0.00887
 36 Pd   -0.00414    0.00671    0.00743
 37 Pd    0.02149    0.01645   -0.00511
 38 Pd    0.00259    0.00206   -0.00893
 39 Pd   -0.00103    0.00182   -0.04801
 40 Pd   -0.00507    0.02360    0.01899

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002662    0.020934   10.030496    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.959517    1.991995    9.993842    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988702    2.005974   12.008467    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985131    0.003060   11.993027    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.984855    0.013703   13.978303    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993633    2.014189   14.008050    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.002687    2.020050   16.049258    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.022436    0.009501   16.051980    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.989101   -0.000769   18.205750    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.027054    1.959950   18.054521    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003927    3.989816   10.029911    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.971624    6.037127   10.031500    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976484    6.017676   11.988443    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985887    4.007859   11.978831    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977000    3.998941   13.986173    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.006313    6.008121   14.000152    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.986334    5.998840   16.052840    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.018420    3.999581   16.065653    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.932745    4.009790   18.070379    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.027300    6.058004   18.047690    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.007777    4.011217   19.767325    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984722   -0.009252   10.006289    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.024676    1.995413   10.016839    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999755    2.006709   11.985468    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.990804   -0.008445   11.998984    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998795    0.002668   14.007605    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983176    2.020487   14.004138    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989335    2.011857   16.025007    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.958224   -0.001998   16.040709    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.986680    0.001498   18.034406    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.949627    2.024275   18.051460    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.977523    4.017945    9.871513    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.008531    6.034081    9.893463    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011325    6.014238   11.977666    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.987360    4.020732   11.981685    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.012448    4.006392   14.025678    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968703    5.999224   13.983776    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001673    6.008833   16.040224    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.955714    4.010887   16.039693    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.047236    4.008757   18.021462    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.951614    5.998738   18.065786    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:00:07  -117.916066  -3.27
iter:   2 13:00:53  -120.503129  -2.79  -2.65
iter:   3 13:01:45  -117.836196  -3.17  -2.03
iter:   4 13:02:39  -117.797432  -4.05  -2.94
iter:   5 13:03:30  -117.796361c -4.95  -3.50
iter:   6 13:04:20  -117.795299c -5.25  -3.53
iter:   7 13:05:14  -117.795076c -5.47  -3.74
iter:   8 13:06:06  -117.794897c -6.04  -3.81
iter:   9 13:06:55  -117.794832c -6.26  -3.97
iter:  10 13:07:43  -117.794851c -6.22  -4.10c
iter:  11 13:08:33  -117.794727c -6.65  -4.19c
iter:  12 13:09:23  -117.794809c -7.00  -4.31c
iter:  13 13:10:14  -117.794782c -7.06  -4.36c
iter:  14 13:11:05  -117.794751c -6.98  -4.51c
iter:  15 13:11:56  -117.794732c -7.54c -4.53c

Converged after 15 iterations.

Dipole moment: (-4.267234, -1.433049, 0.178698) |e|*Ang

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

Kinetic:       -201.960266
Potential:      +26.292310
External:        +0.000000
XC:             +62.095070
Entropy (-ST):   -2.277130
Local:           -3.083282
--------------------------
Free energy:   -118.933297
Extrapolated:  -117.794732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32656    1.44923
  0   307     -0.29816    1.32902
  0   308     -0.25910    1.14540
  0   309     -0.23610    1.03142

  1   306     -0.27172    1.20654
  1   307     -0.25673    1.13376
  1   308     -0.22584    0.98012
  1   309     -0.16974    0.70836


Fermi level: -0.22981

No gap

Forces in eV/Ang:
  0 Pd   -0.00010    0.00104    0.00878
  1 Pd    0.00551   -0.00207    0.00852
  2 Pd    0.00142    0.00998   -0.00289
  3 Pd    0.01002    0.00695    0.00461
  4 Pd   -0.00246    0.00055    0.00027
  5 Pd    0.00291    0.00197    0.00718
  6 Au   -0.01284   -0.00605   -0.00457
  7 Pd    0.00802   -0.00429   -0.00047
  8 Au   -0.00942    0.00059    0.01854
  9 Pd   -0.00675    0.00065    0.00016
 10 Pd   -0.00083    0.00256   -0.00269
 11 Pd   -0.00070    0.00233   -0.00716
 12 Pd   -0.00503   -0.01173   -0.00255
 13 Pd   -0.00857    0.00097   -0.00477
 14 Pd   -0.00440    0.00100    0.00561
 15 Au    0.00422   -0.00674    0.00609
 16 Au   -0.00061    0.00283    0.00575
 17 Pd   -0.00215    0.00531    0.00346
 18 Pd    0.00787   -0.00078    0.00357
 19 Pd   -0.00300    0.00126    0.00002
 20 Pd    0.00321    0.00029    0.00313
 21 Pd   -0.00058    0.00145   -0.00488
 22 Pd   -0.00028    0.00122   -0.01172
 23 Au   -0.00904   -0.00977   -0.00062
 24 Pd   -0.00234   -0.00170   -0.01149
 25 Pd    0.00077   -0.00132   -0.01026
 26 Pd    0.00555   -0.00303   -0.00367
 27 Pd    0.01199   -0.00579   -0.00276
 28 Au   -0.00313    0.01107   -0.01700
 29 Pd    0.00833   -0.00286    0.00441
 30 Pd   -0.00005   -0.00643    0.01646
 31 Au   -0.00037    0.00375   -0.00869
 32 Au    0.00172   -0.00249    0.00085
 33 Pd   -0.00172    0.00067   -0.01051
 34 Pd    0.01478    0.00842   -0.00273
 35 Pd   -0.00071    0.00449    0.01472
 36 Pd    0.00236   -0.00421   -0.00337
 37 Pd    0.00214    0.00139   -0.00565
 38 Pd    0.00440   -0.00460    0.00082
 39 Pd   -0.01720    0.00057   -0.01867
 40 Pd   -0.00256    0.00475    0.01450

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.026    22.026   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     95.581    95.581   1.3% ||
Hamiltonian:                                13.719     0.066   0.0% |
 Atomic:                                     2.597     1.771   0.0% |
  XC Correction:                             0.826     0.826   0.0% |
 Calculate atomic Hamiltonians:              7.222     7.222   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 3.782     3.782   0.1% |
LCAO initialization:                        88.030     0.392   0.0% |
 LCAO eigensolver:                           6.136     0.003   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.065     0.065   0.0% |
  Orbital Layouts:                           0.347     0.347   0.0% |
  Potential matrix:                          5.601     5.601   0.1% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                              79.708    79.708   1.1% |
 Set positions (LCAO WFS):                   1.793     0.717   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.751     0.751   0.0% |
  ST tci:                                    0.250     0.250   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.706     0.706   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                6894.167   484.080   6.8% |--|
 Davidson:                                5548.372  1049.786  14.7% |-----|
  Apply H:                                 563.743   552.183   7.7% |--|
   HMM T:                                   11.560    11.560   0.2% |
  Subspace diag:                           958.911     0.040   0.0% |
   calc_h_matrix:                          712.960   139.442   2.0% ||
    Apply H:                               573.518   561.395   7.9% |--|
     HMM T:                                 12.123    12.123   0.2% |
   diagonalize:                             24.229    24.229   0.3% |
   rotate_psi:                             221.682   221.682   3.1% ||
  calc. matrices:                         2013.626   895.111  12.5% |----|
   Apply H:                               1118.515  1094.859  15.3% |-----|
    HMM T:                                  23.656    23.656   0.3% |
  diagonalize:                             573.703   573.703   8.0% |--|
  rotate_psi:                              388.603   388.603   5.4% |-|
 Density:                                  535.216     0.008   0.0% |
  Atomic density matrices:                   3.745     3.745   0.1% |
  Mix:                                     204.333   204.333   2.9% ||
  Multipole moments:                         0.124     0.124   0.0% |
  Pseudo density:                          327.006   326.997   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              307.118     1.711   0.0% |
  Atomic:                                   58.302    39.729   0.6% |
   XC Correction:                           18.572    18.572   0.3% |
  Calculate atomic Hamiltonians:           167.283   167.283   2.3% ||
  Communicate:                               0.105     0.105   0.0% |
  Poisson:                                   1.264     1.264   0.0% |
  XC 3D grid:                               78.454    78.454   1.1% |
 Orthonormalize:                            19.381     0.003   0.0% |
  calc_s_matrix:                             2.960     2.960   0.0% |
  inverse-cholesky:                          0.323     0.323   0.0% |
  projections:                              10.765    10.765   0.2% |
  rotate_psi_s:                              5.329     5.329   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.502    36.502   0.5% |
-------------------------------------------------------------------
Total:                                              7150.763 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:12:14 2023
