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

User:   lacmarco@node495.cluster
Date:   Mon Mar 27 10:13:58 2023
Arch:   x86_64
Pid:    32405
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: 183.89 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  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Au     Pd Au     Au  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Au    |  
 | Au |    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 Au     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 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     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 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 Au     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 10:16:27  -151.615641
iter:   2 10:17:26  -141.482454  -1.29  -1.20
iter:   3 10:18:20  -135.987353  -1.54  -1.28
iter:   4 10:19:17  -171.575770  -0.72  -1.31
iter:   5 10:20:12  -125.123398  -1.02  -1.29
iter:   6 10:21:08  -122.359119  -1.72  -1.76
iter:   7 10:22:05  -121.285464  -2.13  -1.75
iter:   8 10:23:02  -118.166551  -1.98  -1.85
iter:   9 10:23:59  -117.632631  -2.66  -1.98
iter:  10 10:24:56  -117.724553  -2.65  -2.05
iter:  11 10:25:53  -117.374659  -2.99  -2.08
iter:  12 10:26:50  -117.314291  -3.24  -2.21
iter:  13 10:27:46  -117.356330c -3.05  -2.31
iter:  14 10:28:43  -117.209471c -3.25  -2.36
iter:  15 10:29:39  -117.104980c -3.36  -2.52
iter:  16 10:30:37  -117.099933c -4.19  -2.71
iter:  17 10:31:34  -117.099973c -3.69  -2.76
iter:  18 10:32:30  -117.074067c -4.37  -2.79
iter:  19 10:33:28  -117.071922c -4.56  -2.94
iter:  20 10:34:25  -117.070708c -4.61  -3.02
iter:  21 10:35:22  -117.070702c -4.85  -3.28
iter:  22 10:36:19  -117.070248c -5.71  -3.64
iter:  23 10:37:16  -117.069936c -5.57  -3.70
iter:  24 10:38:13  -117.069932c -6.30  -3.82
iter:  25 10:39:09  -117.070116c -5.93  -3.86
iter:  26 10:40:07  -117.069848c -6.23  -3.72
iter:  27 10:41:03  -117.069800c -6.42  -4.13c
iter:  28 10:42:01  -117.069857c -6.95  -4.34c
iter:  29 10:42:57  -117.069829c -7.26  -4.38c
iter:  30 10:43:54  -117.069826c -7.29  -4.53c
iter:  31 10:44:52  -117.069851c -7.92c -4.66c

Converged after 31 iterations.

Dipole moment: (-3.353988, -0.125280, 0.022853) |e|*Ang

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

Kinetic:       -184.021045
Potential:      +15.148058
External:        +0.000000
XC:             +55.764944
Entropy (-ST):   -2.201608
Local:           -2.861004
--------------------------
Free energy:   -118.170654
Extrapolated:  -117.069851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32995    1.41984
  0   304     -0.30995    1.33414
  0   305     -0.30005    1.28950
  0   306     -0.26283    1.11141

  1   303     -0.29984    1.28850
  1   304     -0.27818    1.18646
  1   305     -0.26431    1.11872
  1   306     -0.24548    1.02512


Fermi level: -0.24045

No gap

Forces in eV/Ang:
  0 Pd    0.13134   -0.00492    0.09171
  1 Pd   -0.11639   -0.00433    0.06636
  2 Pd    0.11801    0.11337   -0.33414
  3 Pd   -0.23858   -0.11558   -0.24421
  4 Pd    0.00654   -0.26459   -0.01541
  5 Au   -0.16908    0.16598   -0.00420
  6 Pd   -0.17279   -0.05806    0.13166
  7 Au   -0.21863   -0.15932    0.18765
  8 Pd   -0.14968   -0.00145   -0.11778
  9 Pd    0.03073   -0.02742    0.20759
 10 Pd   -0.00940    0.00274    0.24769
 11 Pd   -0.11393    0.00783    0.10865
 12 Pd    0.10972   -0.11270   -0.07419
 13 Pd   -0.22348    0.10690   -0.24510
 14 Pd    0.02109    0.28521   -0.01313
 15 Pd   -0.12698   -0.13041   -0.02085
 16 Pd   -0.16183    0.04588   -0.10438
 17 Pd    0.15861    0.11041   -0.06420
 18 Au   -0.30947   -0.00232    0.40034
 19 Pd    0.02991    0.04826    0.15054
 20 Au    0.12999   -0.00322   -0.46515
 21 Pd   -0.11756   -0.00164   -0.16036
 22 Pd    0.10959    0.12815   -0.07126
 23 Au   -0.17305    0.16874   -0.48617
 24 Au    0.33745   -0.16163   -0.32029
 25 Pd   -0.00143   -0.28382    0.27414
 26 Au    0.16398    0.17073    0.34140
 27 Pd    0.16638    0.25808    0.18896
 28 Pd    0.15869   -0.10597    0.08962
 29 Au    0.20949    0.00441    0.45110
 30 Pd   -0.03125   -0.03668   -0.11408
 31 Pd    0.00429    0.00331   -0.03106
 32 Pd    0.11051   -0.11868   -0.02945
 33 Au   -0.16449   -0.16432   -0.12725
 34 Pd    0.24271    0.10810   -0.20412
 35 Pd   -0.00495    0.27713    0.24245
 36 Pd    0.12489   -0.13347    0.23782
 37 Pd    0.16119   -0.25785   -0.06107
 38 Pd   -0.11403    0.10204    0.17539
 39 Pd    0.12984    0.00611   -0.04847
 40 Pd   -0.02777    0.03499   -0.16417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001343   -0.000492   10.009171    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982017    2.005014   10.006636    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000010    2.016785   11.972033    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969799   -0.011558   11.981026    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988863   -0.026459   14.009354    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976749    2.022045   14.010475    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970930    1.999641   16.029508    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.971793   -0.015932   16.035107    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973241   -0.000145   18.010012    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996729    2.002706   18.042549    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987269    4.011169   10.024769    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.982264    6.017126   10.010865    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999181    6.005072   11.998028    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.971309    4.021584   11.980937    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990318    4.039416   14.009581    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980959    6.003301   14.008810    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972026    6.020930   16.005904    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009517    4.021936   16.009922    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.957262    4.010663   18.061824    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996647    6.021168   18.036844    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.006655    4.010573   19.980722    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987348   -0.000164    9.983964    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.993721    2.018262    9.992874    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.981799    2.022322   11.956831    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.016507   -0.016163   11.973418    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998961   -0.028382   14.038309    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.999160    2.022521   14.045035    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.015741    2.031255   16.035238    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998631   -0.010597   16.025304    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.020053    0.000441   18.066900    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.979636    2.001779   18.010382    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999533    4.011226    9.996894    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.993813    6.004474    9.997055    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.982655    5.999910   11.992722    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.007033    4.021705   11.985036    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998609    4.038608   14.035139    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995250    6.002995   14.034677    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.015222    5.990557   16.010235    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971359    4.021099   16.033881    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012087    4.011505   18.016943    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.979985    6.019841   18.005373    ( 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 10:46:17  -122.512914  -1.46
iter:   2 10:47:16  -133.621903  -1.56  -1.87
iter:   3 10:48:14  -120.565670  -1.83  -1.66
iter:   4 10:49:13  -117.802743  -2.61  -1.98
iter:   5 10:50:09  -117.765971  -2.87  -2.35
iter:   6 10:51:09  -117.320493  -3.42  -2.27
iter:   7 10:52:10  -117.275490  -3.50  -2.67
iter:   8 10:53:09  -117.254798c -3.69  -2.79
iter:   9 10:54:07  -117.254083c -4.17  -2.98
iter:  10 10:55:06  -117.255133c -4.78  -3.05
iter:  11 10:56:05  -117.248533c -4.87  -3.03
iter:  12 10:57:05  -117.248472c -4.60  -3.21
iter:  13 10:58:03  -117.249263c -5.18  -3.39
iter:  14 10:59:01  -117.249140c -5.36  -3.44
iter:  15 10:59:59  -117.247928c -5.19  -3.50
iter:  16 11:01:00  -117.248685c -5.36  -3.69
iter:  17 11:01:58  -117.247863c -5.78  -3.62
iter:  18 11:02:57  -117.247273c -5.86  -3.63
iter:  19 11:03:55  -117.247280c -6.35  -4.00
iter:  20 11:04:55  -117.247342c -6.33  -4.12c
iter:  21 11:05:53  -117.247330c -6.74  -4.19c
iter:  22 11:06:53  -117.247318c -6.83  -4.34c
iter:  23 11:07:51  -117.247444c -7.09  -4.43c
iter:  24 11:08:50  -117.247351c -6.77  -4.19c
iter:  25 11:09:49  -117.247343c -7.35  -4.70c
iter:  26 11:10:48  -117.247341c -7.52c -4.76c

Converged after 26 iterations.

Dipole moment: (-2.070531, 4.898372, 0.023518) |e|*Ang

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

Kinetic:       -189.446282
Potential:      +19.897515
External:        +0.000000
XC:             +56.280320
Entropy (-ST):   -2.215565
Local:           -2.871111
--------------------------
Free energy:   -118.355123
Extrapolated:  -117.247341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32798    1.40325
  0   304     -0.31050    1.32760
  0   305     -0.29403    1.25219
  0   306     -0.26647    1.11941

  1   303     -0.30526    1.30399
  1   304     -0.28168    1.19356
  1   305     -0.25344    1.05479
  1   306     -0.24949    1.03506


Fermi level: -0.24248

No gap

Forces in eV/Ang:
  0 Pd    0.09687   -0.02662   -0.12018
  1 Pd   -0.10539    0.00433   -0.12451
  2 Pd   -0.03379    0.01490    0.00979
  3 Pd    0.00263    0.00474    0.03017
  4 Pd    0.00191   -0.02290   -0.09094
  5 Au    0.02949   -0.04003   -0.01713
  6 Pd    0.05850    0.08951    0.11438
  7 Au    0.11518    0.01589    0.12226
  8 Pd   -0.10683   -0.02244    0.02497
  9 Pd    0.00629   -0.08380    0.01334
 10 Pd   -0.00130    0.03168   -0.03216
 11 Pd   -0.07749   -0.00458   -0.08155
 12 Pd    0.01142   -0.03597   -0.01585
 13 Pd   -0.03718    0.00393   -0.05128
 14 Pd   -0.00592    0.05873    0.03590
 15 Pd   -0.01840   -0.00201   -0.01281
 16 Pd    0.00172   -0.13011    0.09866
 17 Pd   -0.10388    0.03097    0.15074
 18 Au   -0.15907    0.02270    0.15182
 19 Pd    0.00747    0.06262    0.02270
 20 Au    0.13265    0.00738   -0.21085
 21 Pd   -0.03916   -0.04335   -0.09155
 22 Pd    0.06756    0.06348   -0.10454
 23 Au    0.09711   -0.05045    0.13340
 24 Au   -0.09618    0.05444    0.04295
 25 Pd    0.02540    0.02489   -0.01936
 26 Au   -0.05882   -0.01892   -0.19405
 27 Pd   -0.06994   -0.06650    0.07926
 28 Pd   -0.05466   -0.02794    0.02669
 29 Au    0.06139   -0.01668    0.18020
 30 Pd   -0.02365   -0.03887    0.00964
 31 Pd    0.00415    0.05693   -0.14918
 32 Pd    0.04882   -0.08005   -0.10180
 33 Au    0.05552    0.03784    0.00445
 34 Pd    0.00600   -0.01368    0.03440
 35 Pd    0.02783   -0.01901   -0.11401
 36 Pd   -0.00642   -0.01467   -0.07400
 37 Pd   -0.02136    0.06552    0.11768
 38 Pd    0.08197    0.03691    0.13866
 39 Pd    0.11088    0.03191    0.01620
 40 Pd   -0.02325    0.03920   -0.01663

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.013676   -0.003303    9.998600    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.969091    2.005376    9.995152    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998752    2.020413   11.966826    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.965636   -0.013220   11.979570    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989179   -0.033713   13.999779    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976620    2.021040   14.008648    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973695    2.007705   16.043637    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.979496   -0.017268   16.051080    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.959550   -0.002464   18.010374    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997943    1.993637   18.047768    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986961    4.014455   10.026085    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972233    6.016803   10.004554    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002386    5.999305   11.995032    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.963360    4.023972   11.971146    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990106    4.050712   14.013004    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.976721    6.000673   14.007114    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.969196    6.008493   16.014043    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.001854    4.027150   16.024125    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.935266    4.012938   18.084767    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997966    6.028461   18.041959    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.022618    4.011267   19.950546    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.981164   -0.004622    9.971635    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.002657    2.027126    9.980872    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.988503    2.020304   11.961425    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.012952   -0.013605   11.971856    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.001529   -0.031113   14.041424    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.996198    2.023760   14.031558    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.011689    2.029257   16.046844    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995996   -0.015419   16.029695    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.030215   -0.001181   18.093684    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.976640    1.997128   18.009248    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000037    4.017102    9.981080    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.000852    5.994094    9.986110    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.985270    6.000723   11.990813    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.012154    4.022316   11.984757    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.001359    4.041815   14.027999    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996915    5.999017   14.031537    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.016035    5.992459   16.021120    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.977613    4.026764   16.051302    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.025824    4.014878   18.017696    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.977094    6.024495   18.000625    ( 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 11:12:16  -119.668721  -2.21
iter:   2 11:13:16  -140.097376  -1.60  -2.02
iter:   3 11:14:14  -119.079837  -2.07  -1.57
iter:   4 11:15:11  -117.479915  -2.66  -2.19
iter:   5 11:16:13  -117.342486  -3.36  -2.63
iter:   6 11:17:14  -117.345315c -4.13  -2.83
iter:   7 11:18:13  -117.300998c -4.11  -2.81
iter:   8 11:19:12  -117.293251c -4.43  -3.09
iter:   9 11:20:11  -117.291648c -4.71  -3.29
iter:  10 11:21:12  -117.290983c -5.34  -3.42
iter:  11 11:22:10  -117.291284c -5.55  -3.48
iter:  12 11:23:09  -117.290948c -5.28  -3.52
iter:  13 11:24:08  -117.290784c -5.88  -3.69
iter:  14 11:25:07  -117.290858c -6.19  -3.86
iter:  15 11:26:05  -117.290708c -5.85  -3.88
iter:  16 11:27:04  -117.290616c -6.50  -4.14c
iter:  17 11:28:04  -117.290559c -6.64  -4.25c
iter:  18 11:29:04  -117.290471c -6.66  -4.22c
iter:  19 11:30:03  -117.290413c -7.11  -4.41c
iter:  20 11:31:01  -117.290423c -7.32  -4.51c
iter:  21 11:32:00  -117.290441c -7.25  -4.54c
iter:  22 11:33:00  -117.290463c -7.47c -4.72c

Converged after 22 iterations.

Dipole moment: (-1.648622, 6.098805, 0.017635) |e|*Ang

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

Kinetic:       -192.504998
Potential:      +22.396346
External:        +0.000000
XC:             +56.806170
Entropy (-ST):   -2.217503
Local:           -2.879230
--------------------------
Free energy:   -118.399215
Extrapolated:  -117.290463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33154    1.40783
  0   304     -0.31351    1.33001
  0   305     -0.29506    1.24551
  0   306     -0.26865    1.11800

  1   303     -0.30884    1.30908
  1   304     -0.28695    1.20704
  1   305     -0.25591    1.05483
  1   306     -0.24633    1.00696


Fermi level: -0.24494

No gap

Forces in eV/Ang:
  0 Pd    0.00965   -0.02395   -0.06477
  1 Pd   -0.00987    0.00950   -0.05175
  2 Pd   -0.01931   -0.02348    0.03399
  3 Pd    0.05340    0.02917    0.01768
  4 Pd    0.01165    0.03194    0.03609
  5 Au    0.00762   -0.01560    0.03937
  6 Pd    0.02757    0.02810   -0.00545
  7 Au    0.03129    0.01421    0.01144
  8 Pd   -0.05580   -0.02278    0.02772
  9 Pd   -0.00834   -0.06659   -0.00028
 10 Pd   -0.00464    0.02084   -0.08271
 11 Pd   -0.01777   -0.00521   -0.06806
 12 Pd   -0.04465    0.03911   -0.03050
 13 Pd    0.06804   -0.04517   -0.01532
 14 Pd   -0.00156   -0.06128    0.04081
 15 Pd    0.03981    0.02669    0.03678
 16 Pd    0.05045   -0.00913    0.07123
 17 Pd   -0.04585   -0.01280    0.10511
 18 Au   -0.05889    0.00894    0.14639
 19 Pd   -0.01300    0.06113    0.00994
 20 Au    0.10659    0.00304   -0.07921
 21 Pd   -0.01857   -0.01386   -0.02332
 22 Pd    0.01957    0.02090   -0.05204
 23 Au   -0.00725   -0.01358   -0.03208
 24 Au   -0.04244    0.00113   -0.07462
 25 Pd   -0.01199    0.01949   -0.00559
 26 Au    0.01127   -0.00209    0.01816
 27 Pd   -0.03223   -0.03517   -0.00632
 28 Pd   -0.02657    0.03711   -0.05818
 29 Au    0.02136   -0.00683    0.14200
 30 Pd   -0.02192   -0.03875    0.04018
 31 Pd   -0.00797    0.01056   -0.05446
 32 Pd    0.02590   -0.01595   -0.04460
 33 Au    0.02615    0.02972   -0.04980
 34 Pd   -0.04408   -0.00593   -0.00266
 35 Pd   -0.01292   -0.03472   -0.00799
 36 Pd   -0.02801    0.01462   -0.03622
 37 Pd   -0.04578    0.04405    0.03734
 38 Pd    0.01110   -0.05808   -0.02716
 39 Pd    0.08453    0.01466    0.00484
 40 Pd   -0.01727    0.04571    0.06877

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.021705   -0.008053    9.985304    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960891    2.006868    9.983107    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996398    2.019615   11.966573    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969447   -0.010740   11.979411    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991052   -0.034595   14.000544    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976239    2.019737   14.013457    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977453    2.014882   16.050301    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.985621   -0.017161   16.061473    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.944117   -0.006796   18.013536    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997546    1.979755   18.051813    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986077    4.018953   10.016853    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.964215    6.015974    9.992840    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998322    6.001397   11.988674    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.967705    4.019443   11.962488    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989963    4.049360   14.020302    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979480    6.002238   14.011471    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973825    6.001981   16.027070    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993147    4.028576   16.045087    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.914319    4.015227   18.119493    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996939    6.040936   18.046950    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.046213    4.011990   19.921696    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.974729   -0.008632    9.961398    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.010405    2.035189    9.967397    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.989017    2.018860   11.954790    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.008083   -0.013652   11.957729    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.000944   -0.031917   14.044319    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.997867    2.025449   14.030985    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.006628    2.025466   16.052730    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992321   -0.013134   16.024048    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.039610   -0.002855   18.129928    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971879    1.989156   18.013562    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999153    4.021288    9.965883    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.008667    5.986142    9.974531    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.988827    6.003985   11.981722    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.010148    4.022644   11.982536    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.000694    4.040585   14.025679    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994679    5.998215   14.026912    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.011165    5.997488   16.030868    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981061    4.021807   16.056688    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.045244    4.018553   18.018324    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.973078    6.033456   18.007011    ( 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 11:34:29  -118.998823  -2.26
iter:   2 11:35:31  -128.875090  -1.86  -2.10
iter:   3 11:36:32  -118.468615  -2.23  -1.73
iter:   4 11:37:33  -117.485195  -2.91  -2.24
iter:   5 11:38:34  -117.339924  -3.61  -2.62
iter:   6 11:39:35  -117.338227c -4.37  -2.97
iter:   7 11:40:36  -117.323620c -4.41  -2.99
iter:   8 11:41:38  -117.319603c -4.58  -3.20
iter:   9 11:42:39  -117.318233c -5.09  -3.37
iter:  10 11:43:40  -117.318208c -5.44  -3.52
iter:  11 11:44:40  -117.318194c -5.48  -3.67
iter:  12 11:45:42  -117.318431c -5.93  -3.79
iter:  13 11:46:43  -117.318508c -6.13  -3.79
iter:  14 11:47:45  -117.318126c -6.13  -3.83
iter:  15 11:48:45  -117.318009c -6.11  -4.06c
iter:  16 11:49:45  -117.317915c -6.81  -4.23c
iter:  17 11:50:46  -117.317867c -6.97  -4.25c
iter:  18 11:51:46  -117.317858c -6.73  -4.36c
iter:  19 11:52:46  -117.317817c -7.42c -4.47c

Converged after 19 iterations.

Dipole moment: (-1.489916, 6.619067, 0.013046) |e|*Ang

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

Kinetic:       -196.663697
Potential:      +25.792433
External:        +0.000000
XC:             +57.549068
Entropy (-ST):   -2.216785
Local:           -2.887229
--------------------------
Free energy:   -118.426210
Extrapolated:  -117.317817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33907    1.41746
  0   304     -0.32039    1.33744
  0   305     -0.29878    1.23845
  0   306     -0.27195    1.10857

  1   303     -0.31225    1.30089
  1   304     -0.29447    1.21806
  1   305     -0.26210    1.05970
  1   306     -0.24593    0.97892


Fermi level: -0.25015

No gap

Forces in eV/Ang:
  0 Pd   -0.02412    0.00461   -0.01972
  1 Pd    0.01764    0.00422   -0.01450
  2 Pd   -0.00312   -0.02266    0.00738
  3 Pd    0.02090    0.00957   -0.00457
  4 Pd   -0.00944    0.01775    0.03758
  5 Au    0.01584    0.01605    0.02121
  6 Pd    0.00151   -0.01489    0.01475
  7 Au   -0.01771    0.01987   -0.01262
  8 Pd   -0.00649    0.00352    0.00906
  9 Pd   -0.01899   -0.03530   -0.00433
 10 Pd    0.00869   -0.00702   -0.04871
 11 Pd    0.01946   -0.00775   -0.02397
 12 Pd    0.00783    0.01636    0.01803
 13 Pd    0.02979   -0.00036    0.02090
 14 Pd    0.02667   -0.02006   -0.01801
 15 Pd    0.01865   -0.01157   -0.00070
 16 Pd   -0.00625    0.02881    0.01684
 17 Pd    0.01064   -0.02752    0.05652
 18 Au   -0.01613   -0.01054    0.06520
 19 Pd   -0.01569    0.03902    0.01464
 20 Au    0.08086   -0.00163    0.03213
 21 Pd   -0.00683    0.00771   -0.01437
 22 Pd   -0.00813   -0.00592   -0.01029
 23 Au   -0.00659   -0.00152   -0.05899
 24 Au    0.00685    0.02614   -0.05148
 25 Pd    0.00036    0.02600   -0.04301
 26 Au   -0.00965   -0.02756    0.01098
 27 Pd   -0.00311   -0.01346   -0.01184
 28 Pd   -0.01201    0.01345   -0.02844
 29 Au   -0.01969    0.00624    0.05488
 30 Pd   -0.00049   -0.01944    0.03066
 31 Pd   -0.00562   -0.00987   -0.01329
 32 Pd   -0.00698    0.01428   -0.03307
 33 Au   -0.02461   -0.00746   -0.03965
 34 Pd   -0.03085   -0.01800   -0.01504
 35 Pd   -0.03588   -0.01607    0.03520
 36 Pd   -0.00579    0.01830    0.00990
 37 Pd    0.00389    0.00132   -0.00028
 38 Pd   -0.00910   -0.00556   -0.04545
 39 Pd    0.05239   -0.00265   -0.02632
 40 Pd   -0.00457    0.01393    0.04295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.022737   -0.009028    9.977514    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.958803    2.007850    9.976107    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995242    2.017108   11.966306    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.972191   -0.009277   11.978333    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990211   -0.033960   14.003901    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.978261    2.021543   14.017049    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978983    2.016033   16.056821    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.986012   -0.014725   16.065402    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.936949   -0.007727   18.015502    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995091    1.969943   18.053269    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987026    4.019638   10.008484    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.963032    6.014655    9.985707    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999260    6.002854   11.989152    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.971005    4.018969   11.961365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993602    4.048787   14.020083    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981717    6.000356   14.011941    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973285    6.001979   16.033882    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991203    4.026205   16.060414    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.902807    4.014733   18.141018    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994829    6.050596   18.051198    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.065939    4.012064   19.913401    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.971044   -0.009363    9.954533    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.012871    2.038022    9.960510    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.989558    2.017982   11.945939    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.007378   -0.009555   11.947081    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.001411   -0.029171   14.039736    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.996326    2.022315   14.029682    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004323    2.022466   16.054879    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.989372   -0.011838   16.019849    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.041124   -0.002688   18.151178    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.970143    1.983745   18.018461    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998290    4.022057    9.957422    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.010907    5.984178    9.965127    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.986655    6.003752   11.973805    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.006613    4.020387   11.979826    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996145    4.038880   14.028664    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993799    5.999690   14.026730    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.010899    5.999046   16.035196    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981811    4.021210   16.055282    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.059647    4.019688   18.014940    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.970959    6.038312   18.013278    ( 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 11:54:15  -118.064596  -2.71
iter:   2 11:55:15  -125.714739  -2.11  -2.28
iter:   3 11:56:15  -117.822787  -2.53  -1.80
iter:   4 11:57:15  -117.369410  -3.22  -2.44
iter:   5 11:58:16  -117.334603  -3.97  -2.89
iter:   6 11:59:17  -117.334129c -4.71  -3.20
iter:   7 12:00:18  -117.328759c -5.01  -3.20
iter:   8 12:01:21  -117.327687c -5.00  -3.44
iter:   9 12:02:24  -117.327169c -5.49  -3.60
iter:  10 12:03:27  -117.327114c -5.92  -3.74
iter:  11 12:04:30  -117.327142c -5.90  -3.88
iter:  12 12:05:33  -117.327122c -6.29  -3.96
iter:  13 12:06:36  -117.327481c -6.38  -4.00c
iter:  14 12:07:39  -117.327092c -6.70  -3.96
iter:  15 12:08:41  -117.327002c -6.59  -4.25c
iter:  16 12:09:43  -117.326909c -6.78  -4.39c
iter:  17 12:10:45  -117.326871c -7.29  -4.53c
iter:  18 12:11:46  -117.326872c -7.19  -4.64c
iter:  19 12:12:48  -117.326850c -7.63c -4.74c

Converged after 19 iterations.

Dipole moment: (-1.521317, 6.152562, 0.007786) |e|*Ang

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

Kinetic:       -199.899861
Potential:      +28.516332
External:        +0.000000
XC:             +58.057816
Entropy (-ST):   -2.215542
Local:           -2.893366
--------------------------
Free energy:   -118.434621
Extrapolated:  -117.326850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34295    1.42335
  0   304     -0.32377    1.34157
  0   305     -0.30048    1.23492
  0   306     -0.27286    1.10097

  1   303     -0.31328    1.29444
  1   304     -0.29857    1.22591
  1   305     -0.26502    1.06200
  1   306     -0.24504    0.96223


Fermi level: -0.25260

No gap

Forces in eV/Ang:
  0 Pd   -0.01143    0.00287   -0.00330
  1 Pd    0.00835    0.00496   -0.00185
  2 Pd    0.02112    0.00120   -0.00357
  3 Pd   -0.01054    0.00525   -0.00897
  4 Pd    0.00508    0.00681    0.01438
  5 Au   -0.00204    0.00775   -0.00042
  6 Pd   -0.02602    0.00441    0.00293
  7 Au   -0.00228   -0.01467   -0.03586
  8 Pd   -0.00007    0.00539    0.01248
  9 Pd   -0.01167    0.00460    0.02817
 10 Pd    0.01053   -0.00661   -0.00682
 11 Pd    0.00670   -0.00509   -0.01062
 12 Pd   -0.00469    0.00772   -0.00020
 13 Pd    0.00007   -0.00931    0.00324
 14 Pd    0.00116   -0.01386   -0.00048
 15 Pd    0.00928    0.00517    0.02489
 16 Pd   -0.00237    0.00501    0.00407
 17 Pd   -0.00233   -0.00206    0.04201
 18 Au    0.02580   -0.00738    0.01879
 19 Pd   -0.01298    0.00449    0.01925
 20 Au    0.05414   -0.00644    0.03130
 21 Pd   -0.00640    0.00542   -0.02361
 22 Pd   -0.00319   -0.00024   -0.01750
 23 Au   -0.02219    0.01680   -0.03407
 24 Au    0.01717   -0.02487   -0.02182
 25 Pd   -0.01242   -0.00714   -0.02865
 26 Au    0.00263    0.00922    0.01523
 27 Pd    0.01760   -0.01769    0.00770
 28 Pd   -0.02403    0.00276    0.01105
 29 Au   -0.02465    0.00665    0.00020
 30 Pd   -0.00246   -0.01290    0.01714
 31 Pd   -0.00560   -0.01098   -0.01166
 32 Pd   -0.00442    0.01263   -0.00582
 33 Au    0.00803   -0.00833   -0.00520
 34 Pd   -0.00337    0.00765   -0.00946
 35 Pd   -0.00778    0.00220    0.02041
 36 Pd   -0.01060    0.00531   -0.01327
 37 Pd   -0.00488    0.02205   -0.00938
 38 Pd    0.01881   -0.00808   -0.03299
 39 Pd    0.01585   -0.01017   -0.01176
 40 Pd   -0.00149    0.01035    0.02604

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.022855   -0.009423    9.972467    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.957759    2.009024    9.971552    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997482    2.016513   11.965442    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.971701   -0.007948   11.976675    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990677   -0.033264   14.006399    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.978877    2.023098   14.018403    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976428    2.018141   16.061270    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.986923   -0.015831   16.063603    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.932419   -0.007692   18.018264    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992549    1.965416   18.058287    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988838    4.019428   10.003844    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.962392    6.013349    9.980327    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999064    6.004129   11.988884    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.971881    4.017470   11.960358    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.995173    4.047415   14.020491    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.983696    6.000235   14.015632    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972735    6.001275   16.038421    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988988    4.025427   16.074483    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.899357    4.013784   18.155199    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992229    6.056119   18.056131    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.083574    4.011275   19.911100    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.967975   -0.009436    9.947107    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.014409    2.040111    9.953799    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.987415    2.019643   11.938188    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.008785   -0.011077   11.939406    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.000069   -0.029161   14.034059    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.995739    2.022414   14.029779    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.005225    2.018282   16.057959    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984331   -0.011237   16.019904    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.039352   -0.001893   18.163000    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.968695    1.979110   18.022940    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997174    4.021499    9.950465    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.012005    5.984035    9.959191    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.987402    6.002784   11.969546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.004972    4.020558   11.977465    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.993480    4.038572   14.031808    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.991948    6.000724   14.024172    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.009909    6.003301   16.036972    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.985542    4.020134   16.051752    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.069425    4.019135   18.012061    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.969527    6.042400   18.019319    ( 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 12:14:18  -117.658499  -2.93
iter:   2 12:15:20  -119.194768  -2.67  -2.45
iter:   3 12:16:22  -117.843069  -2.90  -2.11
iter:   4 12:17:24  -117.343088  -3.68  -2.38
iter:   5 12:18:27  -117.334381  -4.40  -3.17
iter:   6 12:19:30  -117.331504c -4.81  -3.34
iter:   7 12:20:50  -117.330708c -5.18  -3.57
iter:   8 12:21:53  -117.330496c -5.67  -3.66
iter:   9 12:22:58  -117.330441c -6.09  -3.78
iter:  10 12:24:02  -117.330698c -6.20  -3.77
iter:  11 12:25:06  -117.330362c -6.01  -3.84
iter:  12 12:26:11  -117.330380c -6.60  -4.11c
iter:  13 12:27:16  -117.330340c -6.87  -4.22c
iter:  14 12:28:20  -117.330272c -6.60  -4.32c
iter:  15 12:29:24  -117.330255c -6.91  -4.47c
iter:  16 12:30:27  -117.330175c -7.44c -4.50c

Converged after 16 iterations.

Dipole moment: (-1.566363, 6.135832, 0.007835) |e|*Ang

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

Kinetic:       -202.267494
Potential:      +30.486713
External:        +0.000000
XC:             +58.464027
Entropy (-ST):   -2.214666
Local:           -2.906088
--------------------------
Free energy:   -118.437509
Extrapolated:  -117.330175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34732    1.42756
  0   304     -0.32804    1.34568
  0   305     -0.30342    1.23309
  0   306     -0.27526    1.09634

  1   303     -0.31414    1.28308
  1   304     -0.30277    1.23001
  1   305     -0.26882    1.06432
  1   306     -0.24609    0.95084


Fermi level: -0.25593

No gap

Forces in eV/Ang:
  0 Pd   -0.00242    0.00424   -0.00559
  1 Pd    0.00321   -0.00003   -0.01205
  2 Pd   -0.00472    0.00472   -0.00867
  3 Pd   -0.00906   -0.01190   -0.01438
  4 Pd   -0.01071    0.00265   -0.00078
  5 Au   -0.00058    0.00800    0.00769
  6 Pd   -0.00789   -0.01405   -0.00768
  7 Au   -0.01557    0.00624   -0.00233
  8 Pd    0.02168    0.00717   -0.00303
  9 Pd   -0.00598    0.00301    0.01098
 10 Pd    0.00267   -0.00183    0.00532
 11 Pd    0.00575   -0.00109    0.00048
 12 Pd    0.01016   -0.01021   -0.00358
 13 Pd   -0.00908    0.01659    0.00207
 14 Pd   -0.00011    0.00774   -0.00463
 15 Pd   -0.00856   -0.01143   -0.00245
 16 Pd   -0.01432    0.00632   -0.01197
 17 Pd    0.01096   -0.00160   -0.00865
 18 Au    0.02703   -0.00120   -0.00770
 19 Pd   -0.00403   -0.00923    0.01322
 20 Au    0.03215   -0.00238    0.02771
 21 Pd    0.00094    0.00345   -0.01242
 22 Pd   -0.00381   -0.00562   -0.00449
 23 Au    0.00860    0.00035   -0.00311
 24 Au    0.00214    0.00787    0.00444
 25 Pd    0.00083    0.00363   -0.02693
 26 Au   -0.00547   -0.00333   -0.01965
 27 Pd    0.00451    0.00043    0.00013
 28 Pd   -0.00070   -0.00916    0.01168
 29 Au   -0.03005    0.00096   -0.02112
 30 Pd    0.00175    0.00774    0.00738
 31 Pd   -0.00205   -0.00225   -0.01208
 32 Pd   -0.00550    0.00395   -0.00536
 33 Au   -0.00957   -0.00770   -0.00383
 34 Pd    0.01219   -0.00155   -0.00889
 35 Pd    0.00129    0.00217    0.01221
 36 Pd    0.00415    0.00026   -0.00186
 37 Pd    0.01004   -0.00575   -0.00154
 38 Pd    0.00411    0.01470    0.00610
 39 Pd   -0.00169   -0.00436   -0.01388
 40 Pd   -0.00056   -0.01074   -0.00216

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.228    19.228   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    108.762   108.762   1.3% ||
Hamiltonian:                                14.977     0.078   0.0% |
 Atomic:                                     3.265     2.150   0.0% |
  XC Correction:                             1.115     1.115   0.0% |
 Calculate atomic Hamiltonians:              7.767     7.767   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 3.801     3.801   0.0% |
LCAO initialization:                        82.582     0.422   0.0% |
 LCAO eigensolver:                           7.054     0.002   0.0% |
  Calculate projections:                     0.063     0.063   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.363     0.363   0.0% |
  Potential matrix:                          6.537     6.537   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              73.309    73.309   0.9% |
 Set positions (LCAO WFS):                   1.797     0.433   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.931     0.931   0.0% |
  ST tci:                                    0.335     0.335   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.613     0.613   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                7941.862   325.747   4.0% |-|
 Davidson:                                6757.003  1404.945  17.1% |------|
  Apply H:                                 577.396   564.710   6.9% |--|
   HMM T:                                   12.686    12.686   0.2% |
  Subspace diag:                          1145.428     0.038   0.0% |
   calc_h_matrix:                          814.210   204.733   2.5% ||
    Apply H:                               609.477   595.586   7.3% |--|
     HMM T:                                 13.890    13.890   0.2% |
   diagonalize:                             18.670    18.670   0.2% |
   rotate_psi:                             312.511   312.511   3.8% |-|
  calc. matrices:                         2451.003  1283.357  15.6% |-----|
   Apply H:                               1167.646  1141.957  13.9% |-----|
    HMM T:                                  25.689    25.689   0.3% |
  diagonalize:                             540.104   540.104   6.6% |--|
  rotate_psi:                              638.127   638.127   7.8% |--|
 Density:                                  514.764     0.008   0.0% |
  Atomic density matrices:                   1.619     1.619   0.0% |
  Mix:                                     195.414   195.414   2.4% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          317.596   317.589   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              317.369     1.680   0.0% |
  Atomic:                                   60.075    37.535   0.5% |
   XC Correction:                           22.540    22.540   0.3% |
  Calculate atomic Hamiltonians:           172.854   172.854   2.1% ||
  Communicate:                               0.086     0.086   0.0% |
  Poisson:                                   1.342     1.342   0.0% |
  XC 3D grid:                               81.332    81.332   1.0% |
 Orthonormalize:                            26.979     0.003   0.0% |
  calc_s_matrix:                             4.676     4.676   0.1% |
  inverse-cholesky:                          0.346     0.346   0.0% |
  projections:                              14.630    14.630   0.2% |
  rotate_psi_s:                              7.323     7.323   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      40.785    40.785   0.5% |
-------------------------------------------------------------------
Total:                                              8208.852 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:30:47 2023
