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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 09:59:03 2023
Arch:   x86_64
Pid:    88542
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: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.46 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdAu      AuPd      |  
 |    |Pd Au     Pd Au    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      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 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 Au     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 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 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 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 10:01:13  -151.760691
iter:   2 10:01:58  -147.679597  -1.26  -1.20
iter:   3 10:02:46  -151.707600  -1.53  -1.25
iter:   4 10:03:30  -137.885643  -1.49  -1.23
iter:   5 10:04:17  -126.505621  -0.71  -1.31
iter:   6 10:05:02  -123.559242  -1.42  -1.63
iter:   7 10:05:49  -120.655872  -2.15  -1.78
iter:   8 10:06:34  -118.929202  -1.89  -1.83
iter:   9 10:07:19  -119.003878  -2.43  -1.96
iter:  10 10:08:05  -117.763125  -2.44  -1.97
iter:  11 10:08:49  -117.590608  -2.93  -2.14
iter:  12 10:09:35  -117.427794  -3.14  -2.25
iter:  13 10:10:22  -117.286535c -3.17  -2.36
iter:  14 10:11:07  -117.349704c -3.23  -2.43
iter:  15 10:11:53  -117.155244c -3.41  -2.49
iter:  16 10:12:32  -117.130360c -3.96  -2.75
iter:  17 10:13:19  -117.112282c -3.92  -2.83
iter:  18 10:14:07  -117.107228c -4.22  -2.95
iter:  19 10:14:53  -117.111108c -4.76  -3.02
iter:  20 10:15:41  -117.106446c -4.66  -3.03
iter:  21 10:16:26  -117.108088c -5.09  -3.16
iter:  22 10:17:13  -117.107462c -4.89  -3.25
iter:  23 10:18:00  -117.106178c -5.49  -3.26
iter:  24 10:18:45  -117.105172c -5.25  -3.40
iter:  25 10:19:31  -117.104274c -5.44  -3.57
iter:  26 10:20:15  -117.104407c -5.57  -3.68
iter:  27 10:21:04  -117.103721c -5.83  -3.79
iter:  28 10:21:50  -117.104208c -6.21  -3.82
iter:  29 10:22:35  -117.103782c -6.86  -3.90
iter:  30 10:23:21  -117.104237c -6.20  -3.92
iter:  31 10:24:06  -117.104375c -6.60  -4.13c
iter:  32 10:24:53  -117.104243c -7.20  -4.27c
iter:  33 10:25:38  -117.104323c -7.00  -4.40c
iter:  34 10:26:24  -117.104102c -7.26  -4.46c
iter:  35 10:27:10  -117.104227c -7.83c -4.66c

Converged after 35 iterations.

Dipole moment: (-3.198473, -0.087440, 0.005835) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -186.036509
Potential:      +16.794087
External:        +0.000000
XC:             +56.060634
Entropy (-ST):   -2.155433
Local:           -2.844722
--------------------------
Free energy:   -118.181944
Extrapolated:  -117.104227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35908    1.51773
  0   304     -0.30854    1.30996
  0   305     -0.28604    1.20506
  0   306     -0.25618    1.05863

  1   303     -0.28808    1.21480
  1   304     -0.28290    1.18999
  1   305     -0.26887    1.12155
  1   306     -0.24222    0.98891


Fermi level: -0.24444

No gap

Forces in eV/Ang:
  0 Pd    0.01468   -0.00956    0.22899
  1 Pd    0.00106   -0.14855    0.11606
  2 Pd   -0.11064   -0.11352   -0.11871
  3 Pd   -0.10953    0.11654   -0.10179
  4 Pd    0.14382   -0.12235   -0.33311
  5 Pd   -0.00926   -0.25350   -0.32077
  6 Au   -0.03012   -0.00525   -0.28104
  7 Pd    0.15833   -0.24844    0.05937
  8 Au    0.16547   -0.17854    0.64247
  9 Pd    0.16822   -0.25557    0.42618
 10 Pd   -0.14440    0.00782    0.10732
 11 Pd   -0.13164    0.14108   -0.02758
 12 Pd   -0.11847    0.11590   -0.07223
 13 Au   -0.16026   -0.16825   -0.18767
 14 Pd   -0.25371    0.11951   -0.20234
 15 Pd   -0.13903    0.27174    0.10987
 16 Pd   -0.04398    0.02536   -0.20664
 17 Au    0.23943    0.34343   -0.16304
 18 Au   -0.46305    0.16256    0.76382
 19 Pd    0.17368    0.28655    0.14526
 20 Au    0.11186   -0.00879   -0.43274
 21 Pd   -0.01410    0.12783    0.09172
 22 Pd   -0.00013    0.01289    0.24210
 23 Pd    0.11544   -0.11879   -0.12043
 24 Pd    0.11076    0.11703   -0.11707
 25 Pd   -0.12603   -0.00066   -0.15672
 26 Pd    0.00205    0.13100   -0.46894
 27 Au    0.03102   -0.01664    0.09664
 28 Au   -0.22733   -0.33256   -0.05354
 29 Pd   -0.11820   -0.12503    0.00767
 30 Pd   -0.17355    0.07639    0.23068
 31 Pd    0.13908   -0.12499   -0.02930
 32 Pd    0.13686   -0.01125    0.09657
 33 Au    0.16666    0.16260   -0.12011
 34 Pd    0.10788   -0.11913   -0.10510
 35 Pd    0.27075   -0.00042    0.00500
 36 Pd    0.13901   -0.13615   -0.03838
 37 Pd    0.04108    0.03555    0.04921
 38 Pd   -0.13707    0.23420    0.06250
 39 Pd    0.25567    0.10734    0.20688
 40 Pd   -0.17272   -0.09720   -0.03536

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989677   -0.000956   10.022899    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993763    1.990592   10.011606    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977145    1.994096   11.993577    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982704    0.011654   11.995269    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002592   -0.012235   13.977584    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992730    1.980097   13.978818    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985198    2.004922   15.988238    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009489   -0.024844   16.022279    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.004756   -0.017854   18.086037    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010478    1.979891   18.064408    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.973769    4.011677   10.010732    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.980492    6.030450    9.997242    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976362    6.027932   11.998224    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.977631    3.994070   11.986680    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962838    4.022846   13.990661    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979753    6.043516   14.021882    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983811    6.018878   15.995678    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.017600    4.045238   16.000038    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.941904    4.027151   18.098171    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011024    6.044997   18.036316    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.004843    4.010016   19.983963    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.997694    0.012783   10.009172    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982749    2.006736   10.024210    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010648    1.993568   11.993404    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993838    0.011703   11.993740    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.986501   -0.000066   13.995223    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982967    2.018547   13.964000    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.002205    2.003783   16.026006    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.960029   -0.033256   16.010988    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.987284   -0.012503   18.022557    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.965406    2.013087   18.044857    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.013011    3.998396    9.997070    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.996448    6.015217   10.009657    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.015769    6.032603   11.993436    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993550    3.998982   11.994938    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.026179    4.010853   14.011395    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996663    6.002727   14.007057    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003212    6.019897   16.021264    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969055    4.034315   16.022592    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.024671    4.021629   18.042478    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.965489    6.006622   18.018254    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:28:21  -133.958112  -1.34
iter:   2 10:29:11  -213.132379  -0.73  -1.61
iter:   3 10:29:58  -127.500991  -1.46  -1.24
iter:   4 10:30:46  -118.586070  -1.93  -1.83
iter:   5 10:31:31  -117.784162  -2.56  -2.21
iter:   6 10:32:20  -117.940099  -2.93  -2.36
iter:   7 10:33:09  -117.466459  -3.06  -2.29
iter:   8 10:33:55  -117.397182  -3.90  -2.60
iter:   9 10:34:44  -117.364409c -3.57  -2.74
iter:  10 10:35:31  -117.362188c -4.10  -2.94
iter:  11 10:36:15  -117.361592c -4.67  -3.01
iter:  12 10:36:59  -117.354950c -4.53  -3.06
iter:  13 10:37:42  -117.361217c -4.80  -3.28
iter:  14 10:38:27  -117.355957c -4.99  -3.27
iter:  15 10:39:10  -117.354454c -5.39  -3.32
iter:  16 10:39:54  -117.353907c -5.16  -3.54
iter:  17 10:40:38  -117.353601c -5.60  -3.78
iter:  18 10:41:22  -117.353690c -5.80  -3.92
iter:  19 10:42:05  -117.353372c -6.23  -4.04c
iter:  20 10:42:48  -117.353627c -6.47  -4.13c
iter:  21 10:43:33  -117.353334c -6.71  -4.19c
iter:  22 10:44:15  -117.353548c -7.03  -4.26c
iter:  23 10:44:59  -117.353428c -6.94  -4.36c
iter:  24 10:45:43  -117.353482c -7.10  -4.48c
iter:  25 10:46:26  -117.353552c -7.35  -4.65c
iter:  26 10:47:10  -117.353498c -7.59c -4.83c

Converged after 26 iterations.

Dipole moment: (-2.745460, 2.870893, -0.004751) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -192.040934
Potential:      +21.694728
External:        +0.000000
XC:             +56.942306
Entropy (-ST):   -2.152618
Local:           -2.873290
--------------------------
Free energy:   -118.429807
Extrapolated:  -117.353498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36350    1.51734
  0   304     -0.30959    1.29423
  0   305     -0.28513    1.17890
  0   306     -0.25950    1.05267

  1   303     -0.29508    1.22661
  1   304     -0.28599    1.18306
  1   305     -0.27237    1.11652
  1   306     -0.25824    1.04639


Fermi level: -0.24896

No gap

Forces in eV/Ang:
  0 Pd    0.00051   -0.00582    0.03507
  1 Pd   -0.00417   -0.09222   -0.00504
  2 Pd   -0.00810   -0.01497   -0.06410
  3 Pd    0.01575   -0.04070   -0.09946
  4 Pd   -0.04523    0.00011   -0.06267
  5 Pd    0.02378    0.00575   -0.05263
  6 Au    0.01636    0.00292    0.11986
  7 Pd   -0.05651    0.02303    0.09458
  8 Au   -0.03258   -0.01263    0.21059
  9 Pd   -0.00732   -0.08841    0.05066
 10 Pd   -0.08778    0.00768   -0.00528
 11 Pd   -0.05397    0.06255    0.01343
 12 Pd    0.00669   -0.00493   -0.04375
 13 Au    0.06527    0.08523    0.00573
 14 Pd    0.01152    0.01516   -0.07724
 15 Pd    0.02347    0.01593   -0.18195
 16 Pd    0.00197   -0.00264    0.11403
 17 Au   -0.11711   -0.05352    0.12490
 18 Au   -0.16050    0.01641    0.20392
 19 Pd    0.05043    0.07732    0.06993
 20 Au    0.12162    0.01835   -0.20743
 21 Pd   -0.00422    0.06326   -0.01195
 22 Pd    0.00820   -0.00034    0.03893
 23 Pd   -0.00824    0.00711   -0.04365
 24 Pd    0.00496   -0.01587   -0.01914
 25 Pd    0.01125    0.01184   -0.09230
 26 Pd   -0.01816   -0.05319   -0.05612
 27 Au   -0.01511    0.01344    0.00465
 28 Au    0.12639    0.07913   -0.00087
 29 Pd   -0.01511   -0.05233    0.08382
 30 Pd   -0.01820   -0.07354    0.03854
 31 Pd    0.06218   -0.04133    0.00640
 32 Pd    0.07819   -0.00093   -0.00271
 33 Au   -0.04968   -0.05759   -0.03460
 34 Pd   -0.02234    0.03330   -0.10238
 35 Pd    0.01975    0.02293   -0.14907
 36 Pd    0.00157    0.00053   -0.12623
 37 Pd    0.00290   -0.00881   -0.03200
 38 Pd    0.04021   -0.01994    0.08683
 39 Pd    0.12410    0.04126    0.09843
 40 Pd   -0.08408    0.03577    0.05547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989943   -0.001758   10.030156    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993299    1.977905   10.012664    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974655    1.990776   11.984541    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982968    0.008622   11.982409    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999424   -0.013948   13.965688    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995331    1.977183   13.968250    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.986652    2.005184   15.998040    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005232   -0.025702   16.033979    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.003347   -0.021823   18.119284    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012010    1.966132   18.076236    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.961651    4.012669   10.011640    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972438    6.039625    9.998395    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975460    6.029000   11.992180    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.982866    4.001486   11.984692    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960583    4.026273   13.978937    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980489    6.049178   14.002534    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983416    6.018933   16.005860    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.007527    4.043934   16.012085    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.916940    4.031328   18.132364    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.019265    6.057919   18.046396    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.020389    4.011999   19.954037    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.997011    0.021852   10.009093    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983689    2.006879   10.032095    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011329    1.992710   11.986692    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995969    0.011531   11.989890    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.986016    0.001285   13.982411    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980910    2.014286   13.950942    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.000907    2.005092   16.027902    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.971340   -0.028857   16.010134    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.983882   -0.020276   18.032293    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.960868    2.005718   18.052537    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.022114    3.991886    9.997393    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.007358    6.014952   10.010708    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.012414    6.028281   11.987768    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992505    4.001127   11.981697    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.032266    4.013481   13.994345    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998803    6.000868   13.992017    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004124    6.019386   16.018283    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971740    4.035328   16.033447    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.042530    4.027882   18.056700    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.953397    6.009359   18.024126    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:48:15  -122.785519  -2.02
iter:   2 10:48:59  -160.549163  -1.23  -1.85
iter:   3 10:49:43  -122.030682  -1.90  -1.43
iter:   4 10:50:27  -117.825358  -2.35  -2.02
iter:   5 10:51:10  -117.492483  -3.08  -2.44
iter:   6 10:51:55  -117.554046  -3.41  -2.69
iter:   7 10:52:39  -117.416913c -4.01  -2.62
iter:   8 10:53:22  -117.414239c -4.36  -3.03
iter:   9 10:54:05  -117.408951c -4.47  -3.06
iter:  10 10:54:47  -117.405067c -4.91  -3.21
iter:  11 10:55:30  -117.404628c -5.20  -3.33
iter:  12 10:56:14  -117.402190c -5.13  -3.43
iter:  13 10:56:59  -117.402641c -5.65  -3.64
iter:  14 10:57:43  -117.402103c -5.81  -3.77
iter:  15 10:58:27  -117.401978c -5.93  -3.65
iter:  16 10:59:10  -117.402013c -6.17  -3.88
iter:  17 10:59:54  -117.402028c -6.21  -4.04c
iter:  18 11:00:38  -117.402256c -6.41  -4.17c
iter:  19 11:01:22  -117.401948c -6.78  -4.15c
iter:  20 11:02:05  -117.402128c -7.07  -4.35c
iter:  21 11:02:49  -117.401900c -6.92  -4.33c
iter:  22 11:03:33  -117.401888c -7.50c -4.54c

Converged after 22 iterations.

Dipole moment: (-2.389347, 3.025492, -0.013933) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -194.252274
Potential:      +23.464438
External:        +0.000000
XC:             +57.350235
Entropy (-ST):   -2.149410
Local:           -2.889581
--------------------------
Free energy:   -118.476593
Extrapolated:  -117.401888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36441    1.51136
  0   304     -0.31095    1.28880
  0   305     -0.28546    1.16819
  0   306     -0.26360    1.06043

  1   303     -0.29979    1.23686
  1   304     -0.28859    1.18335
  1   305     -0.27600    1.12188
  1   306     -0.26619    1.07334


Fermi level: -0.25150

No gap

Forces in eV/Ang:
  0 Pd   -0.02305    0.00223   -0.03424
  1 Pd   -0.01489   -0.00119   -0.00785
  2 Pd    0.04824    0.04482   -0.01059
  3 Pd    0.02136   -0.00968   -0.01896
  4 Pd   -0.00137    0.02346    0.02608
  5 Pd   -0.01702    0.02866    0.02313
  6 Au    0.01940    0.01958    0.07510
  7 Pd   -0.04991    0.01627    0.00081
  8 Au   -0.05907   -0.00841    0.12280
  9 Pd   -0.01169   -0.04374   -0.01256
 10 Pd    0.00164   -0.00984   -0.01290
 11 Pd   -0.02175    0.00975   -0.02041
 12 Pd    0.01580   -0.02642   -0.02469
 13 Au   -0.00344   -0.00890   -0.06708
 14 Pd    0.02576   -0.03228    0.01263
 15 Pd   -0.00042   -0.01901    0.00699
 16 Pd    0.01782   -0.00514    0.07841
 17 Au   -0.04664   -0.01939    0.07883
 18 Au   -0.08548    0.00348    0.09691
 19 Pd    0.00957    0.01316    0.00973
 20 Au    0.09499    0.01891   -0.06340
 21 Pd    0.02754    0.00457   -0.02447
 22 Pd    0.00883   -0.02405   -0.02639
 23 Pd   -0.03161    0.01592   -0.01962
 24 Pd   -0.04319   -0.04624   -0.03051
 25 Pd    0.01915    0.00151    0.01059
 26 Pd    0.01409   -0.00333    0.04050
 27 Au   -0.01905    0.02286   -0.01123
 28 Au    0.04499    0.03872    0.00132
 29 Pd    0.03966   -0.00836    0.02749
 30 Pd   -0.01553   -0.08517    0.02179
 31 Pd    0.00920   -0.01645   -0.02061
 32 Pd    0.01265    0.02958   -0.02560
 33 Au    0.00576    0.00936   -0.09702
 34 Pd   -0.00549    0.01579   -0.02199
 35 Pd   -0.02349   -0.01494    0.02245
 36 Pd   -0.00470    0.02015   -0.00967
 37 Pd   -0.01277   -0.00694   -0.06673
 38 Pd    0.03500   -0.03485   -0.00542
 39 Pd    0.07267   -0.00135   -0.01237
 40 Pd   -0.04783    0.08651    0.04380

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986911   -0.001748   10.028943    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991099    1.973031   10.012576    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979948    1.995326   11.979641    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985369    0.007046   11.975291    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999122   -0.011928   13.963753    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993700    1.978790   13.966380    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.989607    2.007950   16.009778    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997947   -0.025162   16.037978    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.995694   -0.025239   18.150158    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.011839    1.954399   18.080573    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.957366    4.011649   10.010754    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.966209    6.044581    9.995750    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976684    6.026338   11.986501    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.983030    4.001504   11.973677    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.961986    4.023530   13.975956    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979836    6.049847   13.998299    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985513    6.018384   16.018608    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.999413    4.042865   16.025712    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.894805    4.034029   18.160643    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.024106    6.065337   18.051648    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.038932    4.015172   19.933644    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000544    0.025980   10.006210    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985198    2.003659   10.032239    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.007826    1.993962   11.981231    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.991270    0.005748   11.983804    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.987787    0.001899   13.979086    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982257    2.013305   13.949860    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.998052    2.008564   16.027484    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.979670   -0.024106   16.009744    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.987663   -0.024521   18.039098    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.956321    1.992115   18.059238    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.026961    3.986900    9.994457    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.013217    6.018911   10.008040    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.013177    6.029229   11.971882    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992062    4.003267   11.974023    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.032437    4.012200   13.992335    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999615    6.002302   13.985902    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002869    6.018477   16.008408    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.976605    4.032173   16.036343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.059519    4.030215   18.060499    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.942086    6.021624   18.031774    ( 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 11:04:38  -119.425286  -2.43
iter:   2 11:05:21  -137.881526  -1.64  -2.06
iter:   3 11:06:03  -119.326416  -2.20  -1.61
iter:   4 11:06:47  -117.545843  -2.72  -2.16
iter:   5 11:07:29  -117.444662  -3.46  -2.72
iter:   6 11:08:13  -117.450978c -4.03  -2.99
iter:   7 11:08:56  -117.428408c -4.70  -2.97
iter:   8 11:09:39  -117.426628c -4.65  -3.26
iter:   9 11:10:23  -117.424796c -4.93  -3.34
iter:  10 11:11:06  -117.423778c -5.54  -3.54
iter:  11 11:11:49  -117.423655c -5.58  -3.65
iter:  12 11:12:32  -117.422933c -5.71  -3.81
iter:  13 11:13:15  -117.424161c -6.04  -3.83
iter:  14 11:13:59  -117.423004c -6.32  -3.89
iter:  15 11:14:40  -117.423081c -6.27  -3.97
iter:  16 11:15:18  -117.423213c -6.54  -4.19c
iter:  17 11:16:01  -117.422985c -6.62  -4.20c
iter:  18 11:16:45  -117.422952c -6.85  -4.32c
iter:  19 11:17:37  -117.422774c -7.11  -4.49c
iter:  20 11:18:22  -117.422894c -7.60c -4.68c

Converged after 20 iterations.

Dipole moment: (-2.133867, 3.163915, -0.019627) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -196.985245
Potential:      +25.729472
External:        +0.000000
XC:             +57.787934
Entropy (-ST):   -2.147306
Local:           -2.881402
--------------------------
Free energy:   -118.496547
Extrapolated:  -117.422894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36639    1.50369
  0   304     -0.31520    1.28975
  0   305     -0.28779    1.15988
  0   306     -0.26813    1.06287

  1   303     -0.30581    1.24617
  1   304     -0.29319    1.18607
  1   305     -0.28093    1.12627
  1   306     -0.27073    1.07580


Fermi level: -0.25554

No gap

Forces in eV/Ang:
  0 Pd   -0.01742    0.01367   -0.04724
  1 Pd   -0.00979    0.00783   -0.05105
  2 Pd   -0.00562   -0.00632    0.01926
  3 Pd    0.00377   -0.00308    0.02774
  4 Pd    0.00350    0.01330    0.01069
  5 Pd   -0.01080    0.02344    0.02958
  6 Au    0.00318    0.00365    0.06379
  7 Pd   -0.01950    0.00836    0.00177
  8 Au   -0.03542   -0.00542    0.05343
  9 Pd   -0.00994   -0.02384   -0.01469
 10 Pd    0.01133   -0.00965   -0.05433
 11 Pd   -0.00638   -0.00444   -0.05499
 12 Pd    0.01506   -0.00493    0.01823
 13 Au    0.02021    0.01297   -0.01626
 14 Pd    0.02296   -0.00536    0.02841
 15 Pd   -0.00053   -0.03773    0.01545
 16 Pd   -0.01335    0.00005    0.05171
 17 Au   -0.00654    0.00444    0.05811
 18 Au   -0.04030    0.00058    0.04404
 19 Pd   -0.00285    0.00921   -0.01839
 20 Au    0.05677    0.00662    0.01011
 21 Pd    0.01409    0.00148   -0.06317
 22 Pd    0.01245   -0.01993   -0.04093
 23 Pd   -0.00132    0.00972    0.01885
 24 Pd    0.00638    0.01541    0.01270
 25 Pd    0.00157    0.00062    0.01444
 26 Pd    0.01853    0.00103    0.01283
 27 Au   -0.01217   -0.01319    0.00159
 28 Au   -0.00089    0.00150    0.00000
 29 Pd    0.02371    0.01192   -0.01968
 30 Pd   -0.01462   -0.05853    0.01825
 31 Pd   -0.00263   -0.00593   -0.05171
 32 Pd    0.00113    0.01292   -0.06705
 33 Au   -0.01932   -0.02105   -0.01202
 34 Pd   -0.01022   -0.00563    0.02712
 35 Pd   -0.03692    0.00574    0.00852
 36 Pd    0.00708    0.00402    0.01532
 37 Pd    0.00349    0.00784   -0.02783
 38 Pd    0.02776    0.00147   -0.00278
 39 Pd    0.05218   -0.01347   -0.06303
 40 Pd   -0.02519    0.06051    0.01290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.982684    0.000296   10.022402    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.988367    1.969617   10.004818    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.981090    1.995855   11.978644    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986963    0.005584   11.974005    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999391   -0.009327   13.961965    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991522    1.982322   13.967860    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.991744    2.009947   16.026644    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990915   -0.024256   16.042131    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986375   -0.028814   18.180564    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010780    1.942089   18.083135    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.954900    4.009763   10.002029    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.960573    6.048041    9.985763    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979294    6.024638   11.985495    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.986738    4.004289   11.964827    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.965436    4.022079   13.976792    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979213    6.045629   13.996031    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984279    6.018184   16.034283    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993357    4.043633   16.043224    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.872514    4.036468   18.188668    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.027698    6.073097   18.053177    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.059847    4.018094   19.919602    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.004432    0.029922    9.994892    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.988080    1.998917   10.027507    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.006222    1.995742   11.980226    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.990495    0.005544   11.981934    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.988566    0.002504   13.977467    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.985587    2.012648   13.948358    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.994558    2.008361   16.028030    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.984859   -0.021595   16.009299    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.992568   -0.026188   18.040834    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.950639    1.975041   18.067176    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.030639    3.982203    9.984721    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.018265    6.022895    9.996389    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.010369    6.026086   11.960873    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.990303    4.003488   11.972295    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.028158    4.012858   13.990179    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.001787    6.003076   13.982964    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003023    6.019275   15.998684    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983555    4.031509   16.039100    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.079593    4.030410   18.054934    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.930209    6.037612   18.038458    ( 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 11:19:30  -117.944150  -2.53
iter:   2 11:20:15  -118.389745  -2.54  -2.31
iter:   3 11:21:00  -118.237295  -2.88  -2.31
iter:   4 11:21:45  -117.462442  -3.51  -2.26
iter:   5 11:22:30  -117.441482  -4.44  -2.98
iter:   6 11:23:14  -117.436962c -4.54  -3.19
iter:   7 11:23:59  -117.434689c -4.77  -3.30
iter:   8 11:24:44  -117.434353c -5.29  -3.52
iter:   9 11:25:29  -117.434719c -5.49  -3.57
iter:  10 11:26:13  -117.435405c -5.52  -3.73
iter:  11 11:26:58  -117.435126c -5.60  -3.42
iter:  12 11:27:43  -117.434698c -6.12  -3.90
iter:  13 11:28:28  -117.434375c -6.16  -4.04c
iter:  14 11:29:13  -117.434441c -6.73  -4.22c
iter:  15 11:29:58  -117.434259c -6.35  -4.25c
iter:  16 11:30:42  -117.434292c -6.91  -4.39c
iter:  17 11:31:27  -117.434082c -7.13  -4.60c
iter:  18 11:32:11  -117.434286c -7.55c -4.48c

Converged after 18 iterations.

Dipole moment: (-1.881490, 2.898645, -0.026959) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -200.803601
Potential:      +28.926230
External:        +0.000000
XC:             +58.408157
Entropy (-ST):   -2.145404
Local:           -2.892370
--------------------------
Free energy:   -118.506987
Extrapolated:  -117.434286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37025    1.49978
  0   304     -0.32177    1.29735
  0   305     -0.29167    1.15487
  0   306     -0.27338    1.06459

  1   303     -0.31205    1.25243
  1   304     -0.29928    1.19179
  1   305     -0.28497    1.12200
  1   306     -0.27558    1.07551


Fermi level: -0.26044

No gap

Forces in eV/Ang:
  0 Pd    0.00229    0.00843   -0.02341
  1 Pd   -0.00353    0.01378   -0.02758
  2 Pd    0.00380    0.00358    0.00365
  3 Pd    0.00243    0.00849    0.00730
  4 Pd    0.01543   -0.00459    0.03619
  5 Pd   -0.01387    0.01981    0.03235
  6 Au   -0.01793   -0.00925    0.02388
  7 Pd   -0.00788   -0.01377   -0.01280
  8 Au   -0.00246   -0.00429   -0.00293
  9 Pd   -0.00724    0.01220    0.01339
 10 Pd    0.01495   -0.00733   -0.02576
 11 Pd    0.00247   -0.00361   -0.04165
 12 Pd   -0.00531    0.00165   -0.00426
 13 Au   -0.01718   -0.02135   -0.01918
 14 Pd    0.01985    0.00165    0.03896
 15 Pd   -0.01212   -0.01949    0.05000
 16 Pd   -0.01428    0.01158    0.01308
 17 Au    0.01685    0.01181    0.02429
 18 Au    0.01243    0.00044    0.01647
 19 Pd   -0.00869   -0.00580   -0.01513
 20 Au    0.02074   -0.00493    0.01882
 21 Pd   -0.00116   -0.01068   -0.02613
 22 Pd    0.00500    0.00077   -0.02624
 23 Pd    0.00392   -0.00738    0.00045
 24 Pd   -0.00115   -0.00063    0.00569
 25 Pd   -0.01241   -0.00872    0.00776
 26 Pd    0.00798    0.01836    0.03581
 27 Au    0.01011   -0.00779   -0.01658
 28 Au   -0.00940   -0.00681   -0.02197
 29 Pd   -0.01239    0.01944   -0.03113
 30 Pd   -0.00427   -0.01480    0.01582
 31 Pd   -0.00166   -0.00168   -0.04097
 32 Pd   -0.01331   -0.00354   -0.02609
 33 Au    0.01902    0.01884   -0.00125
 34 Pd    0.00603   -0.00025    0.00794
 35 Pd   -0.01631   -0.00058    0.03791
 36 Pd    0.00561   -0.00593    0.01980
 37 Pd    0.00254    0.00788    0.00168
 38 Pd    0.00614    0.00598   -0.01196
 39 Pd    0.00023   -0.01617   -0.05730
 40 Pd    0.00496    0.01226    0.00293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.982040    0.001688   10.018329    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.987302    1.969962    9.999851    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.981990    1.996540   11.978367    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.987824    0.005955   11.973797    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000947   -0.009247   13.965786    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.989501    1.985675   13.971890    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990185    2.009319   16.034178    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.987870   -0.025459   16.042081    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.983698   -0.030129   18.188162    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.009536    1.940372   18.085512    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.955618    4.008510    9.997076    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.959292    6.048770    9.978751    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979298    6.024315   11.984321    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.985857    4.002849   11.960513    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.968808    4.021928   13.981239    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977815    6.042403   14.000332    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982409    6.019515   16.040221    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993063    4.044638   16.050967    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.868183    4.037099   18.197980    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.027725    6.074479   18.052180    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.067807    4.018290   19.917367    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.005145    0.029853    9.989289    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.989353    1.997977   10.023501    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.006142    1.995338   11.979667    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.989993    0.005033   11.981987    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.987406    0.001649   13.977477    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.987132    2.014319   13.952342    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.994910    2.007596   16.026055    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.985966   -0.021062   16.006527    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.992094   -0.024546   18.038142    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.948844    1.968931   18.071000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.031642    3.980717    9.977784    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.018242    6.023370    9.990794    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.011780    6.027370   11.957862    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.990484    4.003868   11.972043    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.025317    4.013011   13.993377    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.002848    6.002633   13.983805    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003310    6.020282   15.996425    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986159    4.031729   16.038793    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.084745    4.028756   18.047503    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.927681    6.042918   18.040763    ( 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 11:33:18  -117.909369  -3.12
iter:   2 11:34:02  -125.371114  -2.15  -2.34
iter:   3 11:34:46  -117.930995  -2.68  -1.80
iter:   4 11:35:31  -117.479632  -3.31  -2.47
iter:   5 11:36:15  -117.442188  -4.05  -2.97
iter:   6 11:36:59  -117.439715c -4.65  -3.36
iter:   7 11:37:43  -117.437951c -5.41  -3.58
iter:   8 11:38:27  -117.436977c -5.38  -3.69
iter:   9 11:39:11  -117.436948c -5.87  -3.80
iter:  10 11:39:56  -117.436960c -6.26  -3.90
iter:  11 11:40:40  -117.437407c -6.09  -4.01c
iter:  12 11:41:24  -117.437047c -6.67  -4.17c
iter:  13 11:42:09  -117.437313c -6.81  -4.37c
iter:  14 11:42:53  -117.437000c -7.01  -4.30c
iter:  15 11:43:37  -117.437062c -7.06  -4.60c
iter:  16 11:44:22  -117.437070c -7.69c -4.76c

Converged after 16 iterations.

Dipole moment: (-1.802688, 2.897257, -0.026830) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -202.066495
Potential:      +29.940716
External:        +0.000000
XC:             +58.651556
Entropy (-ST):   -2.145395
Local:           -2.890149
--------------------------
Free energy:   -118.509767
Extrapolated:  -117.437070

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37172    1.50011
  0   304     -0.32384    1.30046
  0   305     -0.29308    1.15497
  0   306     -0.27515    1.06649

  1   303     -0.31359    1.25319
  1   304     -0.30161    1.19629
  1   305     -0.28556    1.11806
  1   306     -0.27507    1.06610


Fermi level: -0.26183

No gap

Forces in eV/Ang:
  0 Pd    0.00579    0.00230   -0.00407
  1 Pd    0.00316    0.00536   -0.01454
  2 Pd   -0.00838   -0.00690    0.00738
  3 Pd   -0.00743    0.00397    0.00356
  4 Pd    0.01191   -0.00512    0.00545
  5 Pd   -0.00781    0.00399    0.01276
  6 Au   -0.00425   -0.00078    0.01254
  7 Pd    0.00553   -0.00137   -0.00208
  8 Au    0.00976   -0.00294   -0.01284
  9 Pd    0.00059    0.00724    0.00608
 10 Pd    0.00511   -0.00108   -0.01172
 11 Pd    0.00792   -0.00420   -0.01283
 12 Pd   -0.00011    0.00552   -0.00622
 13 Au    0.00316    0.00203   -0.00659
 14 Pd    0.00487    0.00545    0.01814
 15 Pd   -0.00543   -0.00851    0.01439
 16 Pd   -0.00773    0.00031   -0.00012
 17 Au    0.00407   -0.00095    0.01085
 18 Au    0.01095    0.00242    0.00021
 19 Pd   -0.00450   -0.00349   -0.00013
 20 Au    0.01794   -0.00172    0.00511
 21 Pd   -0.00522   -0.00612   -0.00674
 22 Pd    0.00026    0.00497   -0.00684
 23 Pd    0.00762   -0.00159   -0.00027
 24 Pd    0.01278    0.01256    0.00509
 25 Pd   -0.01602   -0.00351   -0.00207
 26 Pd    0.00507    0.01522    0.00007
 27 Au    0.00240   -0.01165   -0.00355
 28 Au   -0.01843   -0.01230   -0.00553
 29 Pd   -0.02117    0.01349   -0.02940
 30 Pd    0.00005    0.00594    0.00594
 31 Pd   -0.00301    0.00355   -0.01238
 32 Pd   -0.00789   -0.00721   -0.00659
 33 Au   -0.00560   -0.00666    0.00581
 34 Pd    0.00546   -0.00621    0.00540
 35 Pd   -0.00378    0.00617    0.00561
 36 Pd    0.00464   -0.01203    0.00785
 37 Pd    0.00829    0.00822    0.02011
 38 Pd   -0.00043    0.01020    0.00303
 39 Pd   -0.01632   -0.00791   -0.02430
 40 Pd    0.01064   -0.00808   -0.00681

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.397    19.396   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.908    86.908   1.4% ||
Hamiltonian:                                12.937     0.076   0.0% |
 Atomic:                                     2.799     1.953   0.0% |
  XC Correction:                             0.846     0.846   0.0% |
 Calculate atomic Hamiltonians:              6.575     6.575   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 3.427     3.427   0.1% |
LCAO initialization:                        74.252     0.399   0.0% |
 LCAO eigensolver:                           6.370     0.002   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.399     0.399   0.0% |
  Potential matrix:                          5.848     5.848   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              66.051    66.051   1.0% |
 Set positions (LCAO WFS):                   1.432     0.328   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.775     0.775   0.0% |
  ST tci:                                    0.252     0.252   0.0% |
  mktci:                                     0.074     0.074   0.0% |
PWDescriptor:                                0.531     0.531   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                6106.347   222.645   3.5% ||
 Davidson:                                5124.539   954.856  15.1% |-----|
  Apply H:                                 522.007   509.871   8.1% |--|
   HMM T:                                   12.136    12.136   0.2% |
  Subspace diag:                           868.602     0.038   0.0% |
   calc_h_matrix:                          635.912   135.682   2.1% ||
    Apply H:                               500.230   487.930   7.7% |--|
     HMM T:                                 12.301    12.301   0.2% |
   diagonalize:                             18.809    18.809   0.3% |
   rotate_psi:                             213.843   213.843   3.4% ||
  calc. matrices:                         1902.910   862.640  13.6% |----|
   Apply H:                               1040.270  1016.064  16.0% |-----|
    HMM T:                                  24.206    24.206   0.4% |
  diagonalize:                             507.123   507.123   8.0% |--|
  rotate_psi:                              369.041   369.041   5.8% |-|
 Density:                                  467.834     0.009   0.0% |
  Atomic density matrices:                   1.650     1.650   0.0% |
  Mix:                                     190.014   190.014   3.0% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          276.032   276.024   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              273.227     1.725   0.0% |
  Atomic:                                   49.410    30.728   0.5% |
   XC Correction:                           18.682    18.682   0.3% |
  Calculate atomic Hamiltonians:           146.863   146.863   2.3% ||
  Communicate:                               0.028     0.028   0.0% |
  Poisson:                                   1.104     1.104   0.0% |
  XC 3D grid:                               74.097    74.097   1.2% |
 Orthonormalize:                            18.102     0.003   0.0% |
  calc_s_matrix:                             3.025     3.025   0.0% |
  inverse-cholesky:                          0.314     0.314   0.0% |
  projections:                               9.942     9.942   0.2% |
  rotate_psi_s:                              4.818     4.818   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.222    32.222   0.5% |
-------------------------------------------------------------------
Total:                                              6332.634 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 11:44:36 2023
