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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 09:44:45 2023
Arch:   x86_64
Pid:    7398
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 ...

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

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

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

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 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 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 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 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 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 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 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 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 Au     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 09:47:00  -151.584011
iter:   2 09:47:36  -141.456908  -1.28  -1.20
iter:   3 09:48:11  -135.861157  -1.55  -1.28
iter:   4 09:48:46  -163.725490  -0.72  -1.31
iter:   5 09:49:22  -126.014530  -1.00  -1.32
iter:   6 09:49:57  -119.750164  -1.99  -1.76
iter:   7 09:50:33  -118.304166  -2.21  -1.83
iter:   8 09:51:08  -117.804699  -2.28  -1.93
iter:   9 09:52:28  -118.662257  -2.46  -2.02
iter:  10 09:53:03  -117.818582  -2.72  -2.06
iter:  11 09:53:38  -117.534376  -3.23  -2.17
iter:  12 09:54:13  -117.245946  -2.89  -2.25
iter:  13 09:54:49  -117.206288  -2.93  -2.41
iter:  14 09:55:24  -117.041936c -3.27  -2.53
iter:  15 09:55:59  -117.020938c -4.06  -2.75
iter:  16 09:56:34  -117.020558c -4.05  -2.88
iter:  17 09:57:09  -117.011763c -4.29  -2.88
iter:  18 09:57:45  -117.009434c -4.85  -3.01
iter:  19 09:58:20  -117.009501c -4.85  -3.05
iter:  20 09:58:55  -117.010553c -5.04  -3.13
iter:  21 09:59:29  -117.012412c -5.16  -3.21
iter:  22 10:00:04  -117.010440c -5.25  -3.24
iter:  23 10:00:39  -117.009967c -5.20  -3.40
iter:  24 10:01:14  -117.011005c -5.78  -3.46
iter:  25 10:01:50  -117.008855c -5.58  -3.46
iter:  26 10:02:25  -117.008431c -5.59  -3.65
iter:  27 10:02:59  -117.008310c -5.85  -3.84
iter:  28 10:03:35  -117.008446c -6.45  -3.99
iter:  29 10:04:10  -117.008412c -6.56  -4.11c
iter:  30 10:04:46  -117.008375c -7.22  -4.23c
iter:  31 10:05:21  -117.008524c -6.97  -4.16c
iter:  32 10:05:56  -117.008481c -7.34  -4.30c
iter:  33 10:06:31  -117.008455c -7.34  -4.47c
iter:  34 10:07:07  -117.008422c -7.64c -4.71c

Converged after 34 iterations.

Dipole moment: (-3.879541, 0.000594, 0.057872) |e|*Ang

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

Kinetic:       -185.201628
Potential:      +16.167931
External:        +0.000000
XC:             +55.960680
Entropy (-ST):   -2.159715
Local:           -2.855547
--------------------------
Free energy:   -118.088279
Extrapolated:  -117.008422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32059    1.39491
  0   304     -0.29427    1.27847
  0   305     -0.27888    1.20606
  0   306     -0.25500    1.08940

  1   303     -0.30866    1.34343
  1   304     -0.26123    1.12022
  1   305     -0.25319    1.08042
  1   306     -0.22489    0.93917


Fermi level: -0.23707

No gap

Forces in eV/Ang:
  0 Au    0.17843   -0.00541   -0.86392
  1 Pd    0.19881    0.07028    0.04800
  2 Au    0.16838    0.55000   -0.14434
  3 Pd    0.53544   -0.00252   -0.08720
  4 Au    0.17463   -0.16917    0.38961
  5 Pd    0.40616    0.14399    0.00940
  6 Au   -0.03053   -0.05002    0.11119
  7 Pd    0.12495   -0.00325    0.31228
  8 Pd   -0.02392   -0.14677   -0.09728
  9 Pd    0.23808   -0.21859    0.12038
 10 Pd   -0.00810    0.00415   -0.01622
 11 Pd    0.18869   -0.07105    0.04966
 12 Au    0.16924   -0.54410   -0.11450
 13 Pd    0.25528   -0.00221   -0.10757
 14 Pd    0.02383    0.13844    0.11338
 15 Pd    0.13084   -0.14709   -0.00136
 16 Pd   -0.04339    0.05398    0.08030
 17 Pd    0.18170    0.00469   -0.16110
 18 Au   -0.27983    0.17820    0.56499
 19 Pd   -0.00568    0.22287    0.11644
 20 Au    0.10842   -0.00416   -0.47224
 21 Pd   -0.13048    0.00897    0.09097
 22 Pd   -0.19084    0.19879   -0.09552
 23 Pd   -0.11824    0.11983   -0.08314
 24 Au   -0.74623    0.00168   -0.13699
 25 Pd   -0.13131    0.13517    0.02333
 26 Pd   -0.41433    0.25960    0.14164
 27 Pd    0.03764   -0.03791    0.03598
 28 Pd   -0.13653   -0.00723    0.22476
 29 Pd    0.02802    0.12944   -0.09975
 30 Pd   -0.25057   -0.12505   -0.07725
 31 Pd    0.00634   -0.00820    0.26382
 32 Pd   -0.17932   -0.19999   -0.09273
 33 Pd   -0.11389   -0.11210   -0.08295
 34 Pd   -0.24749   -0.00349   -0.06732
 35 Pd    0.01263   -0.13411   -0.19397
 36 Pd   -0.14320   -0.26161    0.13395
 37 Au    0.02613    0.03586    0.07882
 38 Pd   -0.14168    0.00310    0.06631
 39 Pd    0.12354   -0.12650    0.08489
 40 Pd    0.03064    0.12157   -0.08404

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.006052   -0.000541    9.913608    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013537    2.012476   10.004800    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.005047    2.060447   11.991013    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.047200   -0.000252   11.996728    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005673   -0.016917   14.049856    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.034272    2.019847   14.011835    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985156    2.000446   16.027461    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006151   -0.000325   16.047570    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985818   -0.014677   18.012062    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.017464    1.983589   18.033827    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987399    4.011310    9.998378    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.012525    6.009237   10.004966    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005133    5.961932   11.993997    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.019185    4.010674   11.994690    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990592    4.024738   14.022232    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006741    6.001633   14.010759    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983870    6.021740   16.024372    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.011827    4.011364   16.000232    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.960227    4.028715   18.078289    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993089    6.038629   18.033433    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.004499    4.010479   19.980013    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986056    0.000897   10.009097    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.963678    2.025326    9.990448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987280    2.017430   11.997134    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.908138    0.000168   11.991748    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985973    0.013517   14.013228    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.941328    2.031407   14.025058    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002867    2.001656   16.019940    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.969109   -0.000723   16.038818    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001906    0.012944   18.011815    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.957705    1.992942   18.014064    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999738    4.010075   10.026382    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.964830    5.996343    9.990727    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987714    6.005132   11.997153    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.958012    4.010546   11.998715    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.000367    3.997484   13.991498    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968442    5.990182   14.024289    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.001717    6.019928   16.024225    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968594    4.011205   16.022973    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.011458    3.998244   18.030278    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.985825    6.028499   18.013386    ( 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 10:07:59  -124.001587  -1.33
iter:   2 10:08:34  -151.374306  -1.33  -1.82
iter:   3 10:09:09  -120.653213  -1.86  -1.45
iter:   4 10:09:44  -117.977456  -2.24  -1.99
iter:   5 10:10:19  -117.533753  -2.87  -2.28
iter:   6 10:10:54  -117.437486  -2.65  -2.47
iter:   7 10:11:30  -117.327545c -3.43  -2.49
iter:   8 10:12:04  -117.273504c -3.86  -2.67
iter:   9 10:12:40  -117.262037c -4.14  -2.83
iter:  10 10:13:15  -117.259914c -4.54  -2.94
iter:  11 10:13:50  -117.255312c -4.58  -3.01
iter:  12 10:14:26  -117.254317c -4.62  -3.14
iter:  13 10:15:00  -117.256696c -4.56  -3.27
iter:  14 10:15:35  -117.255119c -5.29  -3.27
iter:  15 10:16:09  -117.254037c -5.31  -3.44
iter:  16 10:16:45  -117.253090c -5.09  -3.58
iter:  17 10:17:21  -117.252698c -5.48  -3.63
iter:  18 10:17:55  -117.252527c -5.93  -3.79
iter:  19 10:18:30  -117.252578c -5.94  -3.83
iter:  20 10:19:05  -117.252453c -6.56  -3.95
iter:  21 10:19:40  -117.252474c -6.29  -3.94
iter:  22 10:20:14  -117.252526c -6.51  -4.11c
iter:  23 10:20:48  -117.252494c -6.96  -4.17c
iter:  24 10:21:23  -117.252562c -6.62  -4.23c
iter:  25 10:21:56  -117.252527c -6.89  -4.38c
iter:  26 10:22:30  -117.252608c -7.08  -4.46c
iter:  27 10:23:04  -117.252494c -6.93  -4.35c
iter:  28 10:23:39  -117.252493c -7.80c -4.75c

Converged after 28 iterations.

Dipole moment: (-6.709561, 0.251691, 0.061866) |e|*Ang

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

Kinetic:       -191.533285
Potential:      +21.430786
External:        +0.000000
XC:             +56.816520
Entropy (-ST):   -2.167342
Local:           -2.882843
--------------------------
Free energy:   -118.336164
Extrapolated:  -117.252493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32685    1.39203
  0   304     -0.29922    1.26922
  0   305     -0.27629    1.16002
  0   306     -0.25714    1.06555

  1   303     -0.31409    1.33673
  1   304     -0.27580    1.15764
  1   305     -0.26188    1.08909
  1   306     -0.23387    0.94933


Fermi level: -0.24401

No gap

Forces in eV/Ang:
  0 Au    0.00347   -0.00426   -0.14280
  1 Pd    0.10077    0.02729   -0.04690
  2 Au   -0.07661   -0.27096    0.06298
  3 Pd   -0.14146    0.00040   -0.02021
  4 Au   -0.05393    0.04159   -0.30487
  5 Pd    0.00201    0.00156    0.03048
  6 Au    0.04068    0.14848    0.11179
  7 Pd    0.05879    0.01139    0.10761
  8 Pd   -0.02601   -0.05869   -0.00151
  9 Pd    0.06309   -0.07684    0.02627
 10 Pd   -0.00477    0.00703   -0.17485
 11 Pd    0.09307   -0.02861   -0.04170
 12 Au   -0.08160    0.26414   -0.07894
 13 Pd    0.14077    0.00044   -0.02669
 14 Pd    0.00740   -0.03562    0.15763
 15 Pd    0.08166   -0.02301    0.01622
 16 Pd    0.02331   -0.11349    0.11190
 17 Pd   -0.01773   -0.01582    0.13001
 18 Au   -0.17574    0.01559    0.18405
 19 Pd    0.01536    0.09449    0.04165
 20 Au    0.12292   -0.00375   -0.23120
 21 Pd   -0.10746    0.00755   -0.15150
 22 Pd   -0.05029    0.05209   -0.03847
 23 Pd   -0.02983    0.08395   -0.06356
 24 Au    0.33294    0.00331   -0.00737
 25 Pd   -0.05271   -0.02213    0.13220
 26 Pd    0.03158   -0.02325   -0.02460
 27 Pd   -0.02341    0.02066    0.05316
 28 Pd   -0.04784    0.01120   -0.03180
 29 Pd    0.02866    0.05092    0.06721
 30 Pd   -0.11223   -0.04541    0.00059
 31 Pd    0.00072   -0.00329    0.00554
 32 Pd   -0.03986   -0.05382   -0.03262
 33 Pd   -0.03034   -0.08653    0.03416
 34 Pd   -0.08426   -0.00048   -0.00075
 35 Pd    0.00040    0.04002   -0.02006
 36 Pd   -0.02171    0.00543   -0.04378
 37 Au   -0.04435   -0.03682    0.04398
 38 Pd    0.00521   -0.01745    0.13160
 39 Pd    0.10373   -0.03833    0.01973
 40 Pd   -0.02788    0.07117    0.01146

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.009643   -0.001063    9.883693    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.027174    2.016468   10.001010    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000493    2.043509   11.994650    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.042875   -0.000258   11.993132    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.003486   -0.015859   14.026629    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.041860    2.022621   14.015037    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988647    2.014299   16.040600    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.014270    0.000749   16.063951    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982797   -0.023183   18.010142    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.028069    1.971972   18.038629    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986778    4.012085    9.980697    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.025212    6.005100   10.001723    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.000098    5.978299   11.984065    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.037826    4.010678   11.990080    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991761    4.023715   14.039969    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.017241    5.996670   14.012347    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985398    6.011437   16.036959    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.013369    4.009876   16.010229    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.937662    4.033507   18.106867    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994513    6.052080   18.039693    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.018694    4.010030   19.948432    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.972997    0.001811    9.995688    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.955206    2.034122    9.984885    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.982163    2.027958   11.989301    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.927669    0.000528   11.988523    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.978343    0.013776   14.026797    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.936932    2.033818   14.025189    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001224    2.003021   16.025881    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.961868    0.000258   16.039745    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005266    0.020362   18.016683    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.941988    1.986152   18.012717    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999924    4.009598   10.031732    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.957604    5.987353    9.985796    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.982626    5.994489   11.999041    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.945132    4.010435   11.997417    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.000637    3.999024   13.985975    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.963678    5.985963   14.022372    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.997782    6.016919   16.030032    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.966535    4.009527   16.037265    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.024019    3.992131   18.033785    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983610    6.037788   18.012997    ( 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 10:24:30  -119.738458  -2.16
iter:   2 10:25:02  -142.513108  -1.54  -2.01
iter:   3 10:25:38  -119.579449  -2.08  -1.54
iter:   4 10:26:10  -117.497913  -2.58  -2.14
iter:   5 10:26:46  -117.358284  -3.29  -2.62
iter:   6 10:27:18  -117.352087c -4.00  -2.80
iter:   7 10:27:53  -117.314246c -4.20  -2.82
iter:   8 10:28:26  -117.310062c -4.39  -3.12
iter:   9 10:29:01  -117.307969c -4.56  -3.23
iter:  10 10:29:37  -117.306869c -5.24  -3.38
iter:  11 10:30:11  -117.306785c -5.38  -3.46
iter:  12 10:30:46  -117.306570c -5.27  -3.56
iter:  13 10:31:21  -117.306553c -5.94  -3.62
iter:  14 10:31:56  -117.306381c -6.08  -3.76
iter:  15 10:32:31  -117.306158c -5.80  -3.79
iter:  16 10:33:06  -117.306269c -6.19  -3.95
iter:  17 10:33:42  -117.306072c -6.49  -4.03c
iter:  18 10:34:17  -117.306069c -6.48  -4.09c
iter:  19 10:34:52  -117.305878c -6.40  -4.13c
iter:  20 10:35:27  -117.305862c -6.91  -3.99
iter:  21 10:36:02  -117.305842c -7.14  -4.42c
iter:  22 10:36:37  -117.305820c -7.11  -4.57c
iter:  23 10:37:11  -117.305858c -7.60c -4.66c

Converged after 23 iterations.

Dipole moment: (-7.280129, 0.112816, 0.059939) |e|*Ang

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

Kinetic:       -194.404124
Potential:      +23.758432
External:        +0.000000
XC:             +57.303526
Entropy (-ST):   -2.165643
Local:           -2.880871
--------------------------
Free energy:   -118.388680
Extrapolated:  -117.305858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32667    1.38136
  0   304     -0.30033    1.26357
  0   305     -0.27854    1.15965
  0   306     -0.25949    1.06568

  1   303     -0.31594    1.33462
  1   304     -0.28012    1.16733
  1   305     -0.26396    1.08789
  1   306     -0.23662    0.95145


Fermi level: -0.24634

No gap

Forces in eV/Ang:
  0 Au    0.00988    0.01435   -0.10023
  1 Pd   -0.00219    0.01801   -0.03321
  2 Au   -0.00042   -0.00382   -0.05235
  3 Pd   -0.05497   -0.00001   -0.03541
  4 Au    0.01916    0.01681    0.05833
  5 Pd   -0.06275   -0.01516    0.03313
  6 Au    0.02316   -0.02060    0.05349
  7 Pd   -0.08790    0.00959   -0.03750
  8 Pd   -0.03730    0.00027   -0.01152
  9 Pd   -0.00306   -0.03105    0.02150
 10 Pd    0.01299   -0.02040   -0.01065
 11 Pd    0.02874   -0.01804   -0.03501
 12 Au    0.00167   -0.00057   -0.06819
 13 Pd   -0.16510   -0.00308    0.00249
 14 Pd    0.01260    0.00615   -0.03416
 15 Pd   -0.04696    0.01202    0.01880
 16 Pd    0.02607   -0.00202   -0.00460
 17 Pd   -0.01698   -0.00029    0.16160
 18 Au   -0.10788   -0.01429    0.12506
 19 Pd    0.01566    0.03569    0.02801
 20 Au    0.09973   -0.00079   -0.09631
 21 Pd   -0.00571   -0.00743   -0.03254
 22 Pd   -0.00948    0.00393   -0.01623
 23 Pd    0.04911   -0.11956    0.00446
 24 Au    0.00932    0.00272   -0.08341
 25 Pd    0.01852   -0.01292   -0.01811
 26 Pd    0.03394   -0.03011    0.00535
 27 Pd   -0.01610    0.04446   -0.00731
 28 Pd    0.05965    0.00814   -0.09957
 29 Pd    0.03502   -0.00915    0.09496
 30 Pd   -0.02664   -0.04573    0.03373
 31 Pd    0.01079    0.01243   -0.10354
 32 Pd   -0.03560   -0.00409   -0.01781
 33 Pd    0.05171    0.11916    0.01726
 34 Pd    0.11652   -0.00504    0.01316
 35 Pd    0.01526    0.01532    0.08758
 36 Pd    0.01116    0.02086    0.00047
 37 Au   -0.00760   -0.05012    0.04494
 38 Pd   -0.00263    0.00248    0.05258
 39 Pd    0.08547    0.00673   -0.00207
 40 Pd   -0.05451    0.06726    0.03229

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.012490    0.000336    9.859322    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.032496    2.020142    9.995967    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999097    2.037900   11.989842    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.036253   -0.000267   11.987621    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005189   -0.013946   14.025265    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.038572    2.022280   14.019974    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.992488    2.017100   16.051781    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007753    0.002220   16.066598    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977429   -0.026675   18.007916    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.032237    1.963645   18.043108    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987981    4.010101    9.972811    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.033620    6.001367    9.996688    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.998757    5.983214   11.972438    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.026906    4.010330   11.988389    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993664    4.024319   14.043067    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.016220    5.995827   14.015047    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988800    6.007449   16.041358    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.012444    4.009294   16.031746    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.916472    4.034098   18.132866    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996792    6.061627   18.045441    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.035446    4.009764   19.924725    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.967156    0.001342    9.987192    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.950539    2.038307    9.980765    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.985479    2.018789   11.986671    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.934443    0.000971   11.977666    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.977259    0.012720   14.029929    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.938177    2.031918   14.026146    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998884    2.008433   16.027378    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.965527    0.001524   16.029430    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.010514    0.022412   18.028936    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.932540    1.978200   18.015820    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.001217    4.010793   10.022722    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.950505    5.983074    9.981743    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986254    6.003585   12.001505    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.952795    4.009821   11.998255    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.002476    4.001028   13.993284    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.962823    5.986142   14.021995    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.995507    6.010249   16.037425    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.965156    4.009179   16.048681    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.038592    3.990309   18.035058    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.976737    6.049085   18.016285    ( 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 10:38:04  -118.789158  -2.46
iter:   2 10:38:39  -133.659819  -1.76  -2.13
iter:   3 10:39:15  -118.616878  -2.26  -1.65
iter:   4 10:39:50  -117.424829  -2.85  -2.24
iter:   5 10:40:25  -117.349160  -3.58  -2.78
iter:   6 10:41:00  -117.346399c -4.50  -3.05
iter:   7 10:41:35  -117.337527c -4.75  -3.11
iter:   8 10:42:11  -117.335908c -4.77  -3.30
iter:   9 10:42:46  -117.334665c -4.99  -3.40
iter:  10 10:43:21  -117.333821c -5.69  -3.56
iter:  11 10:43:56  -117.334177c -5.98  -3.66
iter:  12 10:44:30  -117.333582c -5.55  -3.69
iter:  13 10:45:06  -117.333509c -6.26  -3.87
iter:  14 10:45:41  -117.333368c -6.47  -4.01c
iter:  15 10:46:16  -117.333177c -6.22  -4.00
iter:  16 10:46:51  -117.333229c -6.73  -4.33c
iter:  17 10:47:26  -117.333127c -7.06  -4.50c
iter:  18 10:47:59  -117.333161c -7.21  -4.46c
iter:  19 10:48:37  -117.333161c -7.42c -4.71c

Converged after 19 iterations.

Dipole moment: (-7.203174, -0.046673, 0.057333) |e|*Ang

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

Kinetic:       -197.107266
Potential:      +25.946059
External:        +0.000000
XC:             +57.791381
Entropy (-ST):   -2.163383
Local:           -2.881643
--------------------------
Free energy:   -118.414853
Extrapolated:  -117.333161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33012    1.37978
  0   304     -0.30469    1.26611
  0   305     -0.28427    1.16892
  0   306     -0.26321    1.06516

  1   303     -0.31932    1.33266
  1   304     -0.28483    1.17163
  1   305     -0.26763    1.08712
  1   306     -0.24036    0.95103


Fermi level: -0.25016

No gap

Forces in eV/Ang:
  0 Au    0.00868    0.00865   -0.05309
  1 Pd   -0.01771    0.01358   -0.01715
  2 Au    0.01204    0.01750   -0.05997
  3 Pd   -0.02828   -0.00061   -0.02909
  4 Au    0.00826   -0.00892    0.06057
  5 Pd   -0.03271    0.01474    0.00376
  6 Au   -0.02063    0.00794    0.02994
  7 Pd   -0.00837   -0.01141   -0.03425
  8 Pd   -0.03669    0.01278    0.01137
  9 Pd   -0.01502   -0.02746    0.01439
 10 Pd    0.00573   -0.01663    0.00236
 11 Pd    0.00407   -0.01185   -0.01968
 12 Au    0.01204   -0.01070   -0.03454
 13 Pd   -0.04390   -0.00479    0.01757
 14 Pd    0.00478    0.00271   -0.03325
 15 Pd   -0.04306   -0.00152    0.00469
 16 Pd   -0.00358   -0.01302    0.00070
 17 Pd   -0.04571    0.00345    0.10954
 18 Au   -0.06379   -0.00578    0.06544
 19 Pd   -0.00388    0.02395    0.01254
 20 Au    0.06891    0.00129   -0.00224
 21 Pd    0.01616   -0.00681   -0.01528
 22 Pd    0.00574   -0.00572   -0.01889
 23 Pd    0.00894   -0.02500    0.03404
 24 Au   -0.01497   -0.00232   -0.05917
 25 Pd    0.01541   -0.00840   -0.03110
 26 Pd    0.03470   -0.00883    0.00467
 27 Pd   -0.00919   -0.01941   -0.01237
 28 Pd    0.00903   -0.00481   -0.04913
 29 Pd    0.01111   -0.02727    0.02412
 30 Pd    0.01736   -0.04945    0.03163
 31 Pd    0.00029    0.00675   -0.01834
 32 Pd   -0.01451    0.00722   -0.01984
 33 Pd    0.01396    0.02988    0.00890
 34 Pd    0.04410   -0.00469    0.00906
 35 Pd   -0.01894   -0.01028    0.00745
 36 Pd    0.03336    0.01969    0.00472
 37 Au   -0.00540    0.04610    0.01202
 38 Pd    0.05347   -0.00010   -0.00453
 39 Pd    0.07022    0.00940    0.01060
 40 Pd   -0.03068    0.05833    0.02990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.015984    0.002153    9.833489    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.035063    2.024814    9.990309    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999510    2.034657   11.978914    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.028228   -0.000376   11.979778    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.006693   -0.014561   14.029078    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.034049    2.025429   14.023211    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.991285    2.023035   16.064296    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006191    0.001104   16.066189    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.968533   -0.028055   18.008493    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.034070    1.952917   18.048437    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989209    4.006796    9.965766    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.040703    5.996927    9.990751    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.999064    5.987207   11.959827    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.020597    4.009398   11.989492    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.995464    4.024784   14.043258    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.011404    5.993909   14.017216    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989793    6.001163   16.046370    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004897    4.009280   16.060417    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.892147    4.034665   18.160881    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997322    6.072680   18.051292    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.056788    4.009768   19.907428    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.964325    0.000270    9.978120    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.947544    2.041221    9.974618    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986781    2.014108   11.989381    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.939121    0.000834   11.962923    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.977416    0.011055   14.029365    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.943138    2.030495   14.027370    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996088    2.007436   16.027396    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.966403    0.001420   16.017812    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.015150    0.020547   18.038602    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.927874    1.965206   18.021869    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.001780    4.012229   10.017929    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.943562    5.980327    9.975626    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988522    6.009036   12.004340    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.959485    4.008781   11.999712    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.000019    4.000357   13.995621    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.966829    5.988306   14.022211    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.992768    6.014862   16.043640    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.973069    4.008601   16.055757    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.058957    3.989589   18.038251    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.968550    6.065420   18.022356    ( 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 10:49:45  -118.486175  -2.42
iter:   2 10:50:28  -128.266695  -1.92  -2.18
iter:   3 10:51:11  -118.181037  -2.34  -1.75
iter:   4 10:51:53  -117.418585  -3.02  -2.31
iter:   5 10:52:37  -117.363437  -3.70  -2.81
iter:   6 10:53:20  -117.356117c -4.61  -3.03
iter:   7 10:54:04  -117.351791c -4.87  -3.19
iter:   8 10:54:49  -117.349630c -4.69  -3.32
iter:   9 10:55:30  -117.348853c -5.16  -3.49
iter:  10 10:56:15  -117.348405c -5.65  -3.63
iter:  11 10:56:57  -117.350014c -5.69  -3.71
iter:  12 10:57:42  -117.348507c -5.52  -3.59
iter:  13 10:58:25  -117.348386c -6.26  -3.85
iter:  14 10:59:07  -117.348206c -6.33  -3.98
iter:  15 10:59:52  -117.348100c -6.33  -4.09c
iter:  16 11:00:35  -117.348080c -6.70  -4.35c
iter:  17 11:01:19  -117.347996c -7.20  -4.57c
iter:  18 11:02:03  -117.348058c -7.32  -4.47c
iter:  19 11:02:46  -117.348049c -7.44c -4.71c

Converged after 19 iterations.

Dipole moment: (-6.941234, 0.244509, 0.052203) |e|*Ang

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

Kinetic:       -200.468340
Potential:      +28.734936
External:        +0.000000
XC:             +58.357755
Entropy (-ST):   -2.160483
Local:           -2.892158
--------------------------
Free energy:   -118.428290
Extrapolated:  -117.348049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33631    1.38372
  0   304     -0.31106    1.27119
  0   305     -0.29200    1.18086
  0   306     -0.26777    1.06163

  1   303     -0.32391    1.32961
  1   304     -0.29067    1.17442
  1   305     -0.27080    1.07668
  1   306     -0.24569    0.95135


Fermi level: -0.25543

No gap

Forces in eV/Ang:
  0 Au    0.00596   -0.00270   -0.01451
  1 Pd   -0.00427    0.00548   -0.01150
  2 Au    0.00636    0.00543   -0.01502
  3 Pd    0.01037    0.00237   -0.01216
  4 Au    0.00541    0.00723    0.01936
  5 Pd   -0.02785    0.00853    0.00588
  6 Au   -0.00812   -0.01942   -0.00176
  7 Pd   -0.01336    0.00710   -0.01745
  8 Pd   -0.01410    0.01518    0.01237
  9 Pd   -0.01355   -0.01232    0.01231
 10 Pd   -0.00024    0.00286    0.00143
 11 Pd   -0.01185   -0.00656   -0.01084
 12 Au    0.00758   -0.01487   -0.00787
 13 Pd    0.01252    0.00594    0.00450
 14 Pd    0.00700   -0.00572   -0.03331
 15 Pd   -0.01534   -0.01401    0.00557
 16 Pd   -0.01609    0.00563    0.02472
 17 Pd    0.00040    0.01406    0.03947
 18 Au    0.00534    0.01195    0.04872
 19 Pd   -0.02355   -0.00182    0.01381
 20 Au    0.01879    0.00304    0.03988
 21 Pd    0.01354    0.00423    0.00628
 22 Pd    0.00100   -0.00570   -0.01902
 23 Pd   -0.00532    0.00301    0.01421
 24 Au   -0.01809    0.00444   -0.00669
 25 Pd    0.00179    0.00447   -0.06174
 26 Pd    0.02035    0.00051   -0.01507
 27 Pd    0.00735   -0.00663   -0.00214
 28 Pd   -0.00134    0.00129    0.00420
 29 Pd   -0.01641   -0.01321   -0.00216
 30 Pd    0.02658   -0.03668    0.02172
 31 Pd   -0.00164   -0.00666    0.03079
 32 Pd    0.00595    0.00427   -0.02047
 33 Pd   -0.00811   -0.01105    0.00305
 34 Pd   -0.00293    0.00307   -0.00202
 35 Pd   -0.00927    0.00811    0.03156
 36 Pd    0.01229   -0.00424   -0.00453
 37 Au    0.00829   -0.01770   -0.03593
 38 Pd   -0.00772    0.02218   -0.03177
 39 Pd    0.04402    0.00901   -0.01528
 40 Pd   -0.00141    0.02134    0.01893

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.017756    0.002312    9.823374    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.035929    2.026955    9.987008    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999980    2.033040   11.974440    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.026619   -0.000102   11.975969    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.007606   -0.013491   14.030979    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.029305    2.027219   14.025168    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990423    2.022812   16.068226    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003974    0.001885   16.064565    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.964223   -0.026967   18.010018    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.033360    1.947975   18.051640    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989523    4.006285    9.963013    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.041840    5.994694    9.987493    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.999645    5.987738   11.954778    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.020592    4.009906   11.990078    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.996922    4.024064   14.040025    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008654    5.991543   14.018671    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988335    5.999647   16.051425    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003063    4.010932   16.074038    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.884964    4.036411   18.176075    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994709    6.076083   18.054958    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.065769    4.010115   19.905790    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.964498    0.000554    9.975571    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.946432    2.041700    9.970355    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986504    2.013153   11.991334    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.939825    0.001404   11.957894    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.977369    0.011066   14.022277    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.947051    2.030008   14.025724    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996104    2.006828   16.027467    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.966471    0.001691   16.014815    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014646    0.018822   18.041690    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.928990    1.956847   18.026208    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.001796    4.011792   10.020106    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.942038    5.979695    9.971218    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988138    6.009144   12.005694    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.960808    4.008882   11.999848    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998412    4.001525   14.000524    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969144    5.988302   14.021481    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.992826    6.013100   16.041267    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.973861    4.011151   16.054760    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.070648    3.990257   18.037249    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.965889    6.072968   18.026410    ( 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 11:03:51  -117.461637  -3.11
iter:   2 11:04:35  -117.640797  -3.16  -2.65
iter:   3 11:05:19  -117.676762c -3.40  -2.49
iter:   4 11:06:02  -117.353808  -4.04  -2.47
iter:   5 11:06:45  -117.352957  -5.00  -3.46
iter:   6 11:07:28  -117.352023c -5.23  -3.51
iter:   7 11:08:11  -117.351484c -5.44  -3.71
iter:   8 11:09:00  -117.351682c -5.96  -3.88
iter:   9 11:09:50  -117.351604c -6.16  -3.96
iter:  10 11:10:38  -117.351876c -6.29  -4.11c
iter:  11 11:11:26  -117.351584c -6.71  -4.12c
iter:  12 11:12:15  -117.351534c -6.89  -4.29c
iter:  13 11:13:04  -117.351527c -7.04  -4.49c
iter:  14 11:13:53  -117.351456c -7.09  -4.61c
iter:  15 11:14:40  -117.351485c -7.66c -4.73c

Converged after 15 iterations.

Dipole moment: (-6.785617, 0.115447, 0.049995) |e|*Ang

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

Kinetic:       -202.275918
Potential:      +30.254658
External:        +0.000000
XC:             +58.647970
Entropy (-ST):   -2.159703
Local:           -2.898344
--------------------------
Free energy:   -118.431336
Extrapolated:  -117.351485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34062    1.38899
  0   304     -0.31517    1.27599
  0   305     -0.29649    1.18770
  0   306     -0.27102    1.06252

  1   303     -0.32655    1.32771
  1   304     -0.29368    1.17408
  1   305     -0.27183    1.06654
  1   306     -0.24893    0.95217


Fermi level: -0.25850

No gap

Forces in eV/Ang:
  0 Au    0.00262   -0.00385    0.00010
  1 Pd   -0.00219    0.00108   -0.00900
  2 Au    0.00508    0.00571   -0.01271
  3 Pd    0.00990   -0.00166   -0.00416
  4 Au   -0.00193   -0.01285   -0.00722
  5 Pd   -0.00139    0.00881    0.00433
  6 Au   -0.01104    0.01656    0.00067
  7 Pd    0.01167   -0.00811   -0.00094
  8 Pd    0.00460    0.01018    0.02005
  9 Pd   -0.00571    0.00493    0.01404
 10 Pd   -0.00219    0.00290   -0.00058
 11 Pd   -0.00998   -0.00069   -0.01082
 12 Au    0.00144   -0.00151    0.00623
 13 Pd    0.01370   -0.00216   -0.00055
 14 Pd    0.00368   -0.00367   -0.00267
 15 Pd   -0.01392    0.00072    0.00420
 16 Pd   -0.01328    0.00831    0.00944
 17 Pd   -0.00552   -0.00321   -0.00028
 18 Au    0.00437    0.00222    0.01331
 19 Pd   -0.00613   -0.00065    0.00539
 20 Au    0.01711   -0.00074    0.02821
 21 Pd    0.00781    0.00248    0.00694
 22 Pd    0.00289   -0.00463   -0.01259
 23 Pd   -0.00818    0.01783    0.00531
 24 Au   -0.00317   -0.00518    0.00229
 25 Pd   -0.00651    0.00567   -0.01720
 26 Pd    0.00016    0.00710   -0.00829
 27 Pd    0.01057   -0.01163    0.00013
 28 Pd   -0.01883   -0.00535    0.01018
 29 Pd   -0.02537   -0.01419   -0.02013
 30 Pd    0.02213   -0.00592    0.00885
 31 Pd    0.00061   -0.00659    0.02300
 32 Pd    0.00843    0.00490   -0.01269
 33 Pd   -0.00553   -0.01326   -0.00821
 34 Pd   -0.01249    0.00073   -0.00676
 35 Pd   -0.00383   -0.01390    0.00559
 36 Pd    0.01411    0.00446   -0.01348
 37 Au   -0.00314    0.02183   -0.01340
 38 Pd    0.01825   -0.00675   -0.00976
 39 Pd    0.00639    0.00189    0.00611
 40 Pd    0.00214   -0.00190    0.01070

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.659    14.659   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.626    80.626   1.5% ||
Hamiltonian:                                13.221     0.064   0.0% |
 Atomic:                                     4.468     3.490   0.1% |
  XC Correction:                             0.979     0.979   0.0% |
 Calculate atomic Hamiltonians:              5.653     5.653   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 2.989     2.989   0.1% |
LCAO initialization:                        56.122     0.377   0.0% |
 LCAO eigensolver:                           5.295     0.001   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.266     0.266   0.0% |
  Potential matrix:                          4.941     4.941   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              49.239    49.239   0.9% |
 Set positions (LCAO WFS):                   1.211     0.241   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.685     0.685   0.0% |
  ST tci:                                    0.221     0.221   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.611     0.611   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                5216.066   221.239   4.1% |-|
 Davidson:                                4381.656   917.041  16.9% |------|
  Apply H:                                 393.203   385.022   7.1% |--|
   HMM T:                                    8.180     8.180   0.2% |
  Subspace diag:                           723.243     0.029   0.0% |
   calc_h_matrix:                          508.937   120.678   2.2% ||
    Apply H:                               388.258   379.765   7.0% |--|
     HMM T:                                  8.493     8.493   0.2% |
   diagonalize:                             21.042    21.042   0.4% |
   rotate_psi:                             193.235   193.235   3.6% ||
  calc. matrices:                         1562.570   783.485  14.5% |-----|
   Apply H:                                779.085   762.744  14.1% |-----|
    HMM T:                                  16.341    16.341   0.3% |
  diagonalize:                             377.558   377.558   7.0% |--|
  rotate_psi:                              408.041   408.041   7.5% |--|
 Density:                                  367.755     0.006   0.0% |
  Atomic density matrices:                   1.362     1.362   0.0% |
  Mix:                                     153.003   153.003   2.8% ||
  Multipole moments:                         0.106     0.106   0.0% |
  Pseudo density:                          213.279   213.275   3.9% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              228.790     1.304   0.0% |
  Atomic:                                   37.894    16.103   0.3% |
   XC Correction:                           21.792    21.792   0.4% |
  Calculate atomic Hamiltonians:           122.332   122.332   2.3% ||
  Communicate:                               0.027     0.027   0.0% |
  Poisson:                                   0.869     0.869   0.0% |
  XC 3D grid:                               66.364    66.364   1.2% |
 Orthonormalize:                            16.626     0.002   0.0% |
  calc_s_matrix:                             2.565     2.565   0.0% |
  inverse-cholesky:                          0.381     0.381   0.0% |
  projections:                               9.281     9.281   0.2% |
  rotate_psi_s:                              4.397     4.397   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.339    30.339   0.6% |
-------------------------------------------------------------------
Total:                                              5411.673 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 11:14:57 2023
