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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 11:08:01 2023
Arch:   x86_64
Pid:    8106
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: -8282309.293808

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.33 MiB
  Calculator: 511.83 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: 442.70 MiB
      Arrays psit_nG: 202.25 MiB
      Eigensolver: 226.63 MiB
      Projections: 2.12 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: 471
Number of bands in calculation: 377
Number of valence electrons: 621
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 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 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 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:10:20  -154.012897
iter:   2 11:11:08  -146.584278  -1.26  -1.20
iter:   3 11:11:55  -155.053959  -1.49  -1.26
iter:   4 11:12:44  -141.572339  -1.44  -1.22
iter:   5 11:13:32  -133.129692  -0.59  -1.30
iter:   6 11:14:21  -127.054774  -1.44  -1.64
iter:   7 11:15:08  -121.250172  -1.87  -1.79
iter:   8 11:15:58  -119.494669  -2.07  -1.83
iter:   9 11:16:52  -120.966180  -2.25  -1.94
iter:  10 11:17:45  -118.819944  -2.49  -1.95
iter:  11 11:18:37  -118.664043  -2.75  -2.14
iter:  12 11:19:32  -118.497609  -2.89  -2.19
iter:  13 11:20:27  -118.421195c -3.44  -2.23
iter:  14 11:21:22  -118.703134c -3.02  -2.28
iter:  15 11:22:17  -118.367221  -3.38  -2.31
iter:  16 11:23:13  -118.286122  -3.48  -2.51
iter:  17 11:24:08  -118.247201c -3.70  -2.64
iter:  18 11:25:03  -118.249816c -3.93  -2.89
iter:  19 11:25:59  -118.227590c -4.26  -2.84
iter:  20 11:26:54  -118.233560c -4.44  -3.08
iter:  21 11:27:49  -118.219436c -4.32  -2.99
iter:  22 11:28:45  -118.219556c -5.00  -3.37
iter:  23 11:29:40  -118.219210c -5.60  -3.44
iter:  24 11:30:35  -118.219189c -5.25  -3.55
iter:  25 11:31:30  -118.219025c -5.90  -3.80
iter:  26 11:32:24  -118.219125c -6.34  -3.91
iter:  27 11:33:19  -118.218979c -5.95  -3.84
iter:  28 11:34:14  -118.218795c -6.38  -3.94
iter:  29 11:35:09  -118.218834c -6.76  -4.22c
iter:  30 11:36:04  -118.218877c -6.87  -4.32c
iter:  31 11:36:59  -118.218865c -7.01  -4.49c
iter:  32 11:37:53  -118.218841c -7.23  -4.64c
iter:  33 11:38:48  -118.218825c -7.75c -4.74c

Converged after 33 iterations.

Dipole moment: (-3.975744, 0.084719, 0.250305) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -196.198908
Potential:      +17.291701
External:        +0.000000
XC:             +65.155928
Entropy (-ST):   -2.389861
Local:           -3.272615
--------------------------
Free energy:   -119.413756
Extrapolated:  -118.218825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30931    1.42450
  0   309     -0.28454    1.31790
  0   310     -0.25398    1.17471
  0   311     -0.24418    1.12682

  1   308     -0.24751    1.14319
  1   309     -0.23050    1.05904
  1   310     -0.21839    0.99856
  1   311     -0.19463    0.88036


Fermi level: -0.21867

No gap

Forces in eV/Ang:
  0 Pd   -0.09848    0.09293    0.16636
  1 Pd    0.00385    0.03033    0.16218
  2 Pd    0.10218   -0.17770   -0.04428
  3 Pd   -0.01457    0.15282    0.08929
  4 Au    0.17795    0.17548    0.02765
  5 Pd    0.12388    0.16407    0.02819
  6 Pd   -0.05309    0.08707    0.17046
  7 Pd    0.13418    0.00463    0.28613
  8 Pd    0.01328   -0.00657   -0.18936
  9 Pd   -0.12498   -0.08827    0.06551
 10 Au    0.05870   -0.12197   -0.49241
 11 Au   -0.00192   -0.01183   -0.35242
 12 Pd    0.07725    0.16822   -0.06341
 13 Pd    0.13619   -0.15465    0.16631
 14 Pd    0.28534   -0.12989    0.13032
 15 Pd    0.13924   -0.17983    0.03037
 16 Pd    0.06672   -0.07550    0.31192
 17 Pd   -0.16405   -0.00317   -0.13762
 18 Pd    0.04590   -0.00152    0.07681
 19 Pd   -0.12231    0.08111    0.08870
 20 Pd   -0.06034    0.00266   -1.04825
 21 Au    0.12465    0.11791   -0.32936
 22 Pd   -0.00000   -0.10120    0.02204
 23 Pd   -0.10363    0.01727    0.08689
 24 Pd    0.04570    0.11649   -0.19307
 25 Pd   -0.14126    0.13768   -0.00888
 26 Pd   -0.14172    0.01390    0.14081
 27 Pd    0.04527   -0.18121   -0.08861
 28 Pd   -0.10651    0.10607    0.31967
 29 Pd   -0.02519   -0.00471   -0.22672
 30 Pd    0.11567   -0.09274   -0.20084
 31 Pd   -0.03868   -0.08862    0.08376
 32 Pd   -0.00449    0.11535   -0.00893
 33 Pd   -0.08900   -0.01650    0.06640
 34 Au   -0.20680   -0.17291   -0.09870
 35 Pd   -0.27285   -0.12419    0.13614
 36 Au   -0.17806   -0.01407    0.19349
 37 Pd   -0.08199    0.19072    0.04975
 38 Pd    0.13531   -0.12807    0.21778
 39 Au    0.09023    0.00065    0.56824
 40 Pd    0.12041    0.09956   -0.17718

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.978361    0.009293   10.016636    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994042    2.008480   10.016218    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998427    1.987677   12.001019    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992199    0.015282   12.014377    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.006004    0.017548   14.013659    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006045    2.021854   14.013714    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.982900    2.014155   16.033389    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007074    0.000463   16.044955    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989537   -0.000657   18.002853    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981158    1.996620   18.028341    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.994079    3.998697    9.950759    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993465    6.015159    9.964758    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995934    6.033164   11.999106    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007276    3.995429   12.022078    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.016743    3.997906   14.023927    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007581    5.998359   14.013931    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994881    6.008792   16.047534    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977252    4.010578   16.002580    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.992799    4.010743   18.029471    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981426    6.024453   18.030660    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.987623    4.011161   19.922412    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.011569    0.011791    9.967064    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    1.995327   10.002204    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988741    2.007174   12.014137    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.987332    0.011649   11.986140    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984978    0.013768   14.010007    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968589    2.006837   14.024975    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003631    1.987326   16.007481    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972110    0.010607   16.048309    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996585   -0.000471   17.999117    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.994329    1.996173   18.001705    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.995236    4.002032   10.008376    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982313    6.027877    9.999107    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.990204    6.014692   12.012087    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.962082    3.993604   11.995578    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.971819    3.998476   14.024509    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.964956    6.014935   14.030244    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990905    6.035414   16.021317    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996293    3.998088   16.038120    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.008127    4.010959   18.078613    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.994803    6.026298   18.004072    ( 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 11:40:15  -130.503758  -1.56
iter:   2 11:41:12  -205.100854  -0.84  -1.69
iter:   3 11:42:10  -127.702620  -1.52  -1.25
iter:   4 11:43:08  -119.705161  -2.01  -1.85
iter:   5 11:44:06  -118.669820  -2.58  -2.26
iter:   6 11:45:04  -118.622952  -3.27  -2.49
iter:   7 11:46:01  -118.547273c -3.40  -2.53
iter:   8 11:46:59  -118.476132c -4.20  -2.59
iter:   9 11:47:57  -118.451187c -3.73  -2.79
iter:  10 11:48:54  -118.447848c -4.02  -2.98
iter:  11 11:49:49  -118.445663c -4.77  -3.11
iter:  12 11:50:45  -118.446861c -4.84  -3.18
iter:  13 11:51:42  -118.449067c -5.08  -3.18
iter:  14 11:52:40  -118.444423c -4.74  -3.17
iter:  15 11:53:33  -118.444069c -5.29  -3.42
iter:  16 11:54:30  -118.443421c -5.62  -3.53
iter:  17 11:55:29  -118.442648c -5.38  -3.68
iter:  18 11:56:28  -118.442414c -5.78  -3.82
iter:  19 11:57:28  -118.442328c -6.22  -3.98
iter:  20 11:58:26  -118.442553c -6.34  -4.02c
iter:  21 11:59:25  -118.442291c -6.63  -3.91
iter:  22 12:00:22  -118.442329c -6.47  -4.11c
iter:  23 12:01:19  -118.442317c -6.92  -4.25c
iter:  24 12:02:17  -118.442369c -7.04  -4.33c
iter:  25 12:03:15  -118.442363c -6.95  -4.39c
iter:  26 12:04:12  -118.442363c -7.50c -4.68c

Converged after 26 iterations.

Dipole moment: (-4.658163, -3.996851, 0.245568) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -199.320392
Potential:      +19.864690
External:        +0.000000
XC:             +65.485944
Entropy (-ST):   -2.399212
Local:           -3.272999
--------------------------
Free energy:   -119.641970
Extrapolated:  -118.442363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.31063    1.40457
  0   309     -0.28599    1.29674
  0   310     -0.26251    1.18634
  0   311     -0.24912    1.12099

  1   308     -0.25520    1.15080
  1   309     -0.23223    1.03711
  1   310     -0.22006    0.97629
  1   311     -0.20354    0.89408


Fermi level: -0.22481

No gap

Forces in eV/Ang:
  0 Pd   -0.00524    0.04328    0.04287
  1 Pd    0.02537    0.00406    0.06525
  2 Pd   -0.01668    0.09026   -0.00909
  3 Pd    0.10682   -0.04074   -0.04970
  4 Au    0.00575   -0.03040    0.19531
  5 Pd    0.00584   -0.01648    0.11319
  6 Pd    0.02789   -0.01681    0.02895
  7 Pd   -0.02276    0.01982    0.06497
  8 Pd    0.02264    0.01241   -0.04642
  9 Pd   -0.02584   -0.10015   -0.05514
 10 Au    0.00798   -0.03849   -0.17162
 11 Au    0.01767    0.01523   -0.14025
 12 Pd    0.00696   -0.08503   -0.01034
 13 Pd   -0.07797    0.03269   -0.07494
 14 Pd   -0.05337    0.00150   -0.06501
 15 Pd   -0.01074    0.02458    0.03291
 16 Pd    0.01228    0.03136   -0.00727
 17 Pd    0.07437   -0.01836    0.16626
 18 Pd   -0.07106   -0.01463    0.01652
 19 Pd   -0.02186    0.09992   -0.00399
 20 Pd   -0.13071   -0.00121   -0.49683
 21 Au   -0.01105    0.03451   -0.16635
 22 Pd    0.01143   -0.02057   -0.03323
 23 Pd   -0.01552   -0.09713    0.01309
 24 Pd   -0.04887    0.00429    0.04803
 25 Pd   -0.03935    0.02010   -0.03686
 26 Pd   -0.00507    0.00753    0.05301
 27 Pd   -0.03939    0.07535    0.09203
 28 Pd    0.04149   -0.00195   -0.02049
 29 Pd   -0.02747    0.01185   -0.01547
 30 Pd    0.03743   -0.03041   -0.03234
 31 Pd   -0.05851   -0.04156    0.01798
 32 Pd    0.00693    0.01388    0.03258
 33 Pd   -0.06015    0.08690   -0.03957
 34 Au    0.12476    0.01056    0.03573
 35 Pd    0.01715   -0.01164    0.16767
 36 Au    0.04934   -0.01441    0.06762
 37 Pd   -0.05325   -0.07006    0.10609
 38 Pd   -0.04499   -0.00830    0.12025
 39 Au    0.20725   -0.01112    0.06997
 40 Pd    0.03890    0.03030   -0.07326

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975334    0.016916   10.025979    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.997289    2.009717   10.028243    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998819    1.994612   11.998821    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005129    0.013903   12.010351    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.011012    0.018002   14.038609    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.009760    2.023763   14.028466    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985086    2.014166   16.041100    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007481    0.003039   16.059935    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992673    0.000728   17.992514    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.974931    1.982039   18.023066    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.996488    3.990970    9.917543    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.995615    6.016768    9.938818    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998663    6.026650   11.996291    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.000867    3.995763   12.016773    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.016991    3.994958   14.018989    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009605    5.997077   14.018756    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998017    6.010869   16.054155    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982541    4.008218   16.019932    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985072    4.008887   18.033377    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.975757    6.038832   18.032304    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.969915    4.011075   19.835353    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.013202    0.018926    9.938437    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984182    1.990329    9.998603    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.984312    1.995514   12.017861    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982357    0.014992   11.987454    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.976678    0.019588   14.005209    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.964540    2.008109   14.034962    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999826    1.992323   16.016786    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974700    0.012923   16.053473    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.992561    0.000889   17.991725    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.001773    1.990155   17.992840    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987027    3.994727   10.012632    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983066    6.032385   10.002941    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.980579    6.025099   12.008768    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.972604    3.990746   11.997639    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.967369    3.994033   14.048639    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.966795    6.012805   14.043320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.982306    6.031304   16.035707    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993964    3.993966   16.058324    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.036071    4.009592   18.101020    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.002545    6.032468   17.990690    ( 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 12:05:39  -127.722914  -1.87
iter:   2 12:06:37  -188.449160  -0.99  -1.76
iter:   3 12:07:35  -125.620959  -1.65  -1.31
iter:   4 12:08:33  -119.228145  -2.15  -1.92
iter:   5 12:09:32  -118.619314  -2.83  -2.39
iter:   6 12:10:30  -118.595181  -3.43  -2.68
iter:   7 12:11:27  -118.549566c -3.86  -2.75
iter:   8 12:12:26  -118.534577c -4.30  -2.82
iter:   9 12:13:24  -118.521651c -4.19  -2.89
iter:  10 12:14:23  -118.515073c -4.47  -3.10
iter:  11 12:15:21  -118.512671c -4.88  -3.23
iter:  12 12:16:19  -118.512164c -4.93  -3.37
iter:  13 12:17:18  -118.513592c -5.28  -3.42
iter:  14 12:18:16  -118.511680c -5.38  -3.43
iter:  15 12:19:13  -118.511319c -5.88  -3.54
iter:  16 12:20:11  -118.510917c -5.75  -3.63
iter:  17 12:21:08  -118.510621c -5.89  -3.86
iter:  18 12:22:06  -118.510585c -6.21  -4.08c
iter:  19 12:23:03  -118.510539c -6.47  -4.07c
iter:  20 12:24:00  -118.510544c -6.48  -3.98
iter:  21 12:24:57  -118.510413c -6.77  -4.12c
iter:  22 12:25:54  -118.510437c -7.02  -4.42c
iter:  23 12:26:51  -118.510457c -7.19  -4.48c
iter:  24 12:27:48  -118.510471c -7.30  -4.53c
iter:  25 12:28:46  -118.510476c -7.62c -4.86c

Converged after 25 iterations.

Dipole moment: (-4.527503, -5.388481, 0.237147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -199.648083
Potential:      +20.039733
External:        +0.000000
XC:             +65.554505
Entropy (-ST):   -2.395435
Local:           -3.258913
--------------------------
Free energy:   -119.708194
Extrapolated:  -118.510476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.31444    1.38525
  0   309     -0.29811    1.31359
  0   310     -0.26809    1.17268
  0   311     -0.25520    1.10956

  1   308     -0.26437    1.15461
  1   309     -0.23704    1.01919
  1   310     -0.22481    0.95808
  1   311     -0.21061    0.88752


Fermi level: -0.23320

No gap

Forces in eV/Ang:
  0 Pd    0.02668    0.00508    0.04049
  1 Pd    0.01199   -0.01152    0.00597
  2 Pd   -0.00688    0.00252    0.06137
  3 Pd   -0.04218   -0.05999   -0.01986
  4 Au   -0.00087   -0.02456   -0.04282
  5 Pd   -0.04796   -0.02032    0.03581
  6 Pd    0.01869    0.04202   -0.03590
  7 Pd    0.01350   -0.00658   -0.04659
  8 Pd   -0.00994    0.00598    0.05391
  9 Pd    0.02409   -0.08735   -0.06215
 10 Au   -0.01181    0.00742   -0.08187
 11 Au   -0.01037    0.01867   -0.06118
 12 Pd    0.01923   -0.01577   -0.00514
 13 Pd   -0.02347    0.06005   -0.03995
 14 Pd   -0.03671    0.01541    0.03178
 15 Pd   -0.02496    0.01528    0.02915
 16 Pd    0.02021   -0.04528   -0.06354
 17 Pd    0.01949    0.01236    0.15679
 18 Pd   -0.16848   -0.00259   -0.09724
 19 Pd    0.01496    0.09991   -0.05012
 20 Pd   -0.10189   -0.01103   -0.06974
 21 Au   -0.00965   -0.00155   -0.10316
 22 Pd   -0.00364    0.02265   -0.01507
 23 Pd    0.04318    0.02563    0.01101
 24 Pd   -0.00185   -0.02993    0.09520
 25 Pd    0.02591   -0.04778    0.06957
 26 Pd    0.01940    0.00077    0.01846
 27 Pd   -0.01021    0.03176    0.09476
 28 Pd   -0.03630   -0.01735   -0.08683
 29 Pd    0.01785    0.01293    0.04901
 30 Pd    0.01629   -0.04870    0.05404
 31 Pd   -0.00034   -0.01596    0.05549
 32 Pd   -0.00081   -0.01936    0.04610
 33 Pd    0.01907   -0.01471   -0.02295
 34 Au   -0.01200    0.04346    0.01404
 35 Pd    0.06519    0.04561   -0.00549
 36 Au   -0.01052   -0.01062   -0.00488
 37 Pd   -0.00403   -0.03837    0.03959
 38 Pd    0.00129    0.02653   -0.00241
 39 Au    0.18951   -0.00692   -0.03372
 40 Pd    0.01860    0.04234    0.00812

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976946    0.020562   10.035229    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.999760    2.008892   10.033877    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998979    1.995319   12.005521    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003381    0.007326   12.007501    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.013924    0.016611   14.040588    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005893    2.023218   14.037435    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987587    2.020236   16.040308    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010497    0.002987   16.060907    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992436    0.001817   17.994654    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.975066    1.966095   18.014326    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.996214    3.988608    9.893355    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994907    6.019471    9.920564    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002554    6.024312   11.994273    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997303    4.002031   12.011719    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.014996    3.994895   14.022745    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008286    5.997026   14.024074    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002052    6.005089   16.050838    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.985035    4.009072   16.043384    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962075    4.008018   18.022942    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.974928    6.056234   18.027260    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.951499    4.009687   19.792353    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.013568    0.021823    9.914339    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984130    1.990847    9.995876    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987554    1.995567   12.021087    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981114    0.013221   11.998082    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.976305    0.016467   14.012515    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.964558    2.008694   14.041395    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997860    1.996126   16.030575    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.969917    0.012350   16.046880    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.993434    0.002862   17.993755    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.006983    1.981480   17.995313    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984296    3.989840   10.021579    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983139    6.032268   10.009757    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.979436    6.026070   12.005527    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.972247    3.993853   11.999111    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.971862    3.997393   14.056052    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.964402    6.010735   14.048168    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.978612    6.027009   16.045241    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994671    3.994983   16.065735    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.068702    4.008337   18.108255    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.008172    6.040447   17.986307    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:30:12  -121.523956  -2.29
iter:   2 12:31:09  -153.390012  -1.43  -1.98
iter:   3 12:32:08  -121.639408  -2.07  -1.48
iter:   4 12:33:05  -118.634801  -2.51  -2.06
iter:   5 12:34:03  -118.554907  -3.31  -2.77
iter:   6 12:34:55  -118.552287c -4.25  -3.01
iter:   7 12:35:54  -118.546919c -4.66  -3.07
iter:   8 12:36:54  -118.551038c -4.51  -3.17
iter:   9 12:37:53  -118.541384c -4.70  -3.11
iter:  10 12:38:52  -118.540499c -5.31  -3.50
iter:  11 12:39:52  -118.540176c -5.68  -3.61
iter:  12 12:40:50  -118.539792c -5.53  -3.66
iter:  13 12:41:48  -118.539660c -5.78  -3.81
iter:  14 12:42:45  -118.539259c -5.96  -3.89
iter:  15 12:43:42  -118.539250c -6.23  -4.06c
iter:  16 12:44:40  -118.539215c -6.77  -4.44c
iter:  17 12:45:37  -118.539237c -7.10  -4.25c
iter:  18 12:46:33  -118.539290c -7.36  -4.45c
iter:  19 12:47:25  -118.539349c -7.36  -4.54c
iter:  20 12:48:18  -118.539384c -7.72c -4.61c

Converged after 20 iterations.

Dipole moment: (-4.130789, -5.199596, 0.230524) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -200.037313
Potential:      +20.267907
External:        +0.000000
XC:             +65.679191
Entropy (-ST):   -2.388566
Local:           -3.254886
--------------------------
Free energy:   -119.733667
Extrapolated:  -118.539384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.32135    1.38078
  0   309     -0.31047    1.33332
  0   310     -0.27232    1.15455
  0   311     -0.26282    1.10790

  1   308     -0.27327    1.15920
  1   309     -0.24359    1.01216
  1   310     -0.23123    0.95042
  1   311     -0.21692    0.87942


Fermi level: -0.24116

No gap

Forces in eV/Ang:
  0 Pd    0.00322   -0.00077    0.01481
  1 Pd   -0.00370   -0.00970    0.00098
  2 Pd   -0.01536    0.03638    0.02149
  3 Pd    0.01979   -0.02416   -0.00521
  4 Au   -0.02028   -0.03059   -0.03925
  5 Pd    0.01718    0.02177   -0.01212
  6 Pd   -0.01237   -0.02551   -0.03527
  7 Pd   -0.01232   -0.01118   -0.08150
  8 Pd   -0.02845   -0.00115    0.02287
  9 Pd    0.02170   -0.01145   -0.01259
 10 Au   -0.01759    0.00386    0.00694
 11 Au   -0.00316    0.00737   -0.01887
 12 Pd    0.00192   -0.03262   -0.00649
 13 Pd   -0.02093    0.02813   -0.00110
 14 Pd   -0.00224    0.02319    0.01889
 15 Pd    0.00229   -0.02071    0.01522
 16 Pd   -0.00531    0.01677   -0.05269
 17 Pd    0.03393    0.00906    0.07277
 18 Pd   -0.10610    0.00334   -0.05609
 19 Pd    0.01982    0.02244   -0.01641
 20 Pd   -0.03600   -0.01020    0.01321
 21 Au    0.00593   -0.00852   -0.00197
 22 Pd    0.00484    0.01528    0.02133
 23 Pd    0.00762   -0.01147    0.02361
 24 Pd   -0.02733   -0.01214    0.02357
 25 Pd    0.00021   -0.01674    0.03143
 26 Pd    0.00319    0.00891    0.00141
 27 Pd    0.01208    0.02155    0.01467
 28 Pd    0.00660   -0.00728   -0.04561
 29 Pd    0.04390   -0.00197    0.06347
 30 Pd    0.02493   -0.07343    0.05386
 31 Pd    0.00724    0.00617    0.01763
 32 Pd   -0.00027   -0.00678    0.02588
 33 Pd   -0.00113    0.01033   -0.02228
 34 Au    0.03102    0.01103    0.00045
 35 Pd   -0.00621    0.00777   -0.02722
 36 Au    0.00556   -0.00587   -0.02585
 37 Pd    0.02100   -0.02018    0.00966
 38 Pd   -0.00927    0.01352   -0.08317
 39 Au    0.02652    0.00496    0.02019
 40 Pd    0.01928    0.07118    0.03202

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.977317    0.022066   10.040447    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.000086    2.007571   10.036550    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997289    2.000244   12.009728    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006325    0.002861   12.006105    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.012741    0.012735   14.037525    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007769    2.026500   14.039014    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986565    2.018586   16.036400    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009986    0.001674   16.052098    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988863    0.002000   17.997046    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.977241    1.959569   18.010386    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.994136    3.987741    9.885025    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994447    6.021168    9.911100    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.004126    6.019486   11.992586    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993641    4.006874   12.010451    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.014980    3.997408   14.026181    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008758    5.993737   14.027751    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002705    6.005819   16.044325    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990006    4.010318   16.059388    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.942151    4.008126   18.013462    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.976662    6.064531   18.024206    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.941020    4.008009   19.775468    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.014866    0.022159    9.905570    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984842    1.992409    9.997854    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988800    1.993391   12.025438    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977026    0.011706   12.003348    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.975357    0.014226   14.018110    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.964358    2.010125   14.044136    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998854    1.999722   16.036207    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.969503    0.011674   16.040430    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999109    0.003155   18.001550    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.012299    1.969086   18.001927    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.983973    3.988776   10.026562    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983157    6.031930   10.015038    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.978178    6.028269   12.001773    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.976353    3.995430   11.999398    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.971147    3.998633   14.056129    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.964199    6.009289   14.047265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.979727    6.023553   16.049858    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993835    3.996418   16.058419    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.082109    4.008601   18.115555    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.012877    6.052403   17.988159    ( 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 12:49:47  -118.650071  -2.80
iter:   2 12:50:45  -119.588731  -3.07  -2.70
iter:   3 12:51:44  -118.643011  -3.33  -2.18
iter:   4 12:52:44  -118.560878  -4.18  -2.72
iter:   5 12:53:42  -118.555177c -4.84  -3.18
iter:   6 12:54:39  -118.553355c -5.01  -3.34
iter:   7 12:55:35  -118.552345c -5.10  -3.49
iter:   8 12:56:32  -118.552197c -5.31  -3.72
iter:   9 12:57:29  -118.552548c -5.73  -3.79
iter:  10 12:58:25  -118.551967c -6.07  -3.81
iter:  11 12:59:21  -118.551741c -5.93  -3.87
iter:  12 13:00:18  -118.551674c -6.27  -4.15c
iter:  13 13:01:14  -118.551641c -6.70  -4.28c
iter:  14 13:02:11  -118.551587c -6.80  -4.36c
iter:  15 13:03:08  -118.551647c -6.90  -4.49c
iter:  16 13:04:04  -118.551609c -7.14  -4.56c
iter:  17 13:05:01  -118.551646c -7.66c -4.52c

Converged after 17 iterations.

Dipole moment: (-3.809433, -4.657928, 0.226911) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -200.782976
Potential:      +20.910769
External:        +0.000000
XC:             +65.763889
Entropy (-ST):   -2.383459
Local:           -3.251598
--------------------------
Free energy:   -119.743376
Extrapolated:  -118.551646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.32567    1.38357
  0   309     -0.31650    1.34380
  0   310     -0.27347    1.14228
  0   311     -0.26710    1.11094

  1   308     -0.27829    1.16580
  1   309     -0.24727    1.01222
  1   310     -0.23453    0.94858
  1   311     -0.21993    0.87620


Fermi level: -0.24482

No gap

Forces in eV/Ang:
  0 Pd   -0.00597   -0.00166    0.02001
  1 Pd   -0.00507   -0.00191    0.00904
  2 Pd    0.00609    0.00233    0.01543
  3 Pd    0.00291   -0.00295    0.00923
  4 Au   -0.00080   -0.00047   -0.05954
  5 Pd    0.00054    0.01472   -0.01171
  6 Pd   -0.00254   -0.02267   -0.01757
  7 Pd    0.00574    0.00086   -0.01485
  8 Pd    0.00795   -0.00531   -0.00515
  9 Pd    0.00405   -0.00276   -0.01195
 10 Au   -0.00040    0.00553    0.02018
 11 Au   -0.00482   -0.00216   -0.00312
 12 Pd    0.00979   -0.00362   -0.00570
 13 Pd   -0.00261    0.00575   -0.00320
 14 Pd    0.02479    0.00751    0.02043
 15 Pd    0.01140   -0.02046    0.00058
 16 Pd   -0.00556    0.01756   -0.00617
 17 Pd    0.00567   -0.00140    0.02417
 18 Pd   -0.03731    0.00578   -0.02544
 19 Pd    0.00281   -0.00004   -0.00950
 20 Pd   -0.03068   -0.00349    0.00988
 21 Au    0.00947   -0.00131    0.02309
 22 Pd   -0.00254    0.00059    0.02424
 23 Pd   -0.00214   -0.00035    0.00824
 24 Pd   -0.01003    0.00141   -0.00042
 25 Pd    0.00062   -0.00852    0.00975
 26 Pd   -0.00548    0.00090   -0.01537
 27 Pd    0.02235   -0.00343    0.00960
 28 Pd   -0.00409    0.00030   -0.01814
 29 Pd    0.02036   -0.00322    0.01407
 30 Pd    0.00324   -0.02817    0.01410
 31 Pd    0.00408    0.00598    0.00991
 32 Pd    0.00059    0.00259    0.00387
 33 Pd   -0.00519   -0.00310   -0.00276
 34 Au   -0.00104   -0.00181    0.00936
 35 Pd   -0.01156    0.00616   -0.02921
 36 Au   -0.01529    0.00003   -0.03756
 37 Pd    0.03048    0.00426    0.00975
 38 Pd   -0.02620   -0.00260   -0.02008
 39 Au    0.01203    0.00490    0.02053
 40 Pd    0.00447    0.03270    0.01371

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976612    0.022671   10.045541    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.999719    2.006926   10.039260    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997697    2.002275   12.013448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007874    0.000683   12.006681    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.012580    0.011476   14.029139    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008100    2.029381   14.038860    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986234    2.015217   16.032962    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010813    0.001560   16.048129    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989214    0.001404   17.996799    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.978249    1.955941   18.006800    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.993581    3.987967    9.883320    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993663    6.021537    9.906292    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.006260    6.017205   11.991133    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991744    4.009496   12.008989    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.018241    3.999120   14.029993    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010417    5.990013   14.029287    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002405    6.008301   16.041568    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992584    4.010399   16.069322    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.929783    4.008868   18.006737    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.977331    6.068295   18.021699    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.932016    4.006976   19.767198    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.016565    0.022432    9.904235    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984702    1.992812   10.001543    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988937    1.992339   12.028032    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.974224    0.011444   12.005542    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.974976    0.012321   14.021267    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.963466    2.010694   14.043300    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002047    2.000721   16.040396    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.968654    0.011514   16.035657    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.003434    0.002951   18.005598    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.014662    1.961104   18.005637    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984016    3.988834   10.029974    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983284    6.032297   10.017553    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.976729    6.028847   12.000025    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.977772    3.995803   12.001090    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.969633    4.000001   14.053214    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.961962    6.008717   14.042244    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.983933    6.022703   16.053605    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.989661    3.996412   16.054757    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.090476    4.009243   18.121297    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.015302    6.060887   17.989951    ( 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 13:06:27  -118.613113  -3.16
iter:   2 13:07:23  -119.570747  -3.21  -2.85
iter:   3 13:08:21  -118.567961  -3.49  -2.20
iter:   4 13:09:18  -118.560253  -4.63  -3.11
iter:   5 13:10:13  -118.557003c -5.16  -3.37
iter:   6 13:11:12  -118.556713c -5.49  -3.63
iter:   7 13:12:12  -118.556447c -5.46  -3.74
iter:   8 13:13:09  -118.556458c -5.75  -3.94
iter:   9 13:14:10  -118.556345c -6.15  -4.04c
iter:  10 13:15:08  -118.556435c -6.23  -4.18c
iter:  11 13:16:07  -118.556157c -6.64  -4.12c
iter:  12 13:17:08  -118.556144c -6.72  -4.29c
iter:  13 13:18:06  -118.556171c -7.14  -4.48c
iter:  14 13:19:07  -118.556145c -7.20  -4.51c
iter:  15 13:20:07  -118.556181c -7.24  -4.68c
iter:  16 13:21:05  -118.556187c -7.74c -4.79c

Converged after 16 iterations.

Dipole moment: (-3.662188, -4.391748, 0.224159) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -200.710597
Potential:      +20.849957
External:        +0.000000
XC:             +65.751018
Entropy (-ST):   -2.380766
Local:           -3.256183
--------------------------
Free energy:   -119.746570
Extrapolated:  -118.556187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.32793    1.38570
  0   309     -0.31944    1.34899
  0   310     -0.27388    1.13567
  0   311     -0.26976    1.11537

  1   308     -0.28070    1.16895
  1   309     -0.24871    1.01064
  1   310     -0.23606    0.94746
  1   311     -0.22114    0.87347


Fermi level: -0.24658

No gap

Forces in eV/Ang:
  0 Pd   -0.00458    0.00062    0.01628
  1 Pd   -0.00300   -0.00088    0.01107
  2 Pd    0.00745    0.00343   -0.00371
  3 Pd    0.00722    0.00489    0.00219
  4 Au    0.00686   -0.00093   -0.01771
  5 Pd    0.01035    0.00173    0.00059
  6 Pd   -0.00683   -0.00997   -0.01129
  7 Pd    0.01144    0.00062   -0.00698
  8 Pd    0.01473   -0.00120   -0.00697
  9 Pd    0.00087    0.01129    0.00196
 10 Au    0.00097   -0.00072    0.02354
 11 Au    0.00029    0.00173    0.00519
 12 Pd    0.00455    0.00198   -0.00598
 13 Pd    0.00774   -0.00824   -0.00429
 14 Pd    0.00805    0.00147    0.01319
 15 Pd    0.01125   -0.00110    0.00542
 16 Pd   -0.01238    0.01213   -0.00841
 17 Pd    0.00470   -0.00354   -0.00376
 18 Pd    0.00233    0.00067   -0.00639
 19 Pd    0.00387   -0.01579    0.00233
 20 Pd   -0.01794   -0.00121   -0.01051
 21 Au   -0.00064    0.00036    0.02890
 22 Pd   -0.00018    0.00053    0.02134
 23 Pd   -0.01227    0.00423   -0.00149
 24 Pd   -0.00398    0.00482   -0.01320
 25 Pd   -0.00876    0.00464   -0.00657
 26 Pd   -0.00404   -0.00056   -0.01282
 27 Pd    0.00269   -0.00567   -0.01204
 28 Pd    0.01008    0.00044   -0.01460
 29 Pd    0.00185   -0.00266    0.00312
 30 Pd    0.00113   -0.00516    0.00126
 31 Pd    0.00170    0.00208    0.00545
 32 Pd    0.00121    0.00172   -0.00094
 33 Pd   -0.00930   -0.00434   -0.00586
 34 Au   -0.00312   -0.00718   -0.00059
 35 Pd   -0.01365   -0.00601   -0.00632
 36 Au   -0.00092    0.00131   -0.01288
 37 Pd    0.00923    0.00548   -0.00329
 38 Pd   -0.00795   -0.00203   -0.00751
 39 Au   -0.01534    0.00335    0.03003
 40 Pd    0.00028    0.00850    0.01217

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.370    23.370   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    115.561   115.561   1.4% ||
Hamiltonian:                                15.537     0.089   0.0% |
 Atomic:                                     3.407     2.491   0.0% |
  XC Correction:                             0.915     0.915   0.0% |
 Calculate atomic Hamiltonians:              8.239     8.239   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 3.743     3.743   0.0% |
LCAO initialization:                        80.122     0.407   0.0% |
 LCAO eigensolver:                           6.350     0.002   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.345     0.345   0.0% |
  Potential matrix:                          5.881     5.881   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              71.946    71.946   0.9% |
 Set positions (LCAO WFS):                   1.418     0.277   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.801     0.801   0.0% |
  ST tci:                                    0.266     0.266   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                0.566     0.566   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                                7731.411  1138.572  14.2% |-----|
 Davidson:                                5654.880  1122.839  14.0% |-----|
  Apply H:                                 551.155   539.354   6.7% |--|
   HMM T:                                   11.801    11.801   0.1% |
  Subspace diag:                           952.239     0.045   0.0% |
   calc_h_matrix:                          693.824   139.386   1.7% ||
    Apply H:                               554.439   539.589   6.7% |--|
     HMM T:                                 14.849    14.849   0.2% |
   diagonalize:                             27.961    27.961   0.3% |
   rotate_psi:                             230.409   230.409   2.9% ||
  calc. matrices:                         1996.758   890.484  11.1% |---|
   Apply H:                               1106.275  1077.635  13.5% |----|
    HMM T:                                  28.640    28.640   0.4% |
  diagonalize:                             629.530   629.530   7.9% |--|
  rotate_psi:                              402.359   402.359   5.0% |-|
 Density:                                  568.996     0.009   0.0% |
  Atomic density matrices:                   2.053     2.053   0.0% |
  Mix:                                     220.956   220.956   2.8% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          345.870   345.861   4.3% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              347.466     1.827   0.0% |
  Atomic:                                   85.424    65.551   0.8% |
   XC Correction:                           19.872    19.872   0.2% |
  Calculate atomic Hamiltonians:           178.749   178.749   2.2% ||
  Communicate:                               0.119     0.119   0.0% |
  Poisson:                                   1.156     1.156   0.0% |
  XC 3D grid:                               80.190    80.190   1.0% |
 Orthonormalize:                            21.498     0.003   0.0% |
  calc_s_matrix:                             3.111     3.111   0.0% |
  inverse-cholesky:                          0.486     0.486   0.0% |
  projections:                              12.223    12.223   0.2% |
  rotate_psi_s:                              5.676     5.676   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      35.993    35.993   0.4% |
-------------------------------------------------------------------
Total:                                              8002.612 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 13:21:24 2023
