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

User:   lacmarco@node032.cluster
Date:   Mon Mar 27 11:15:22 2023
Arch:   x86_64
Pid:    92102
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.63 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Au     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Au Au     Pd  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      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 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 Au     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:18:01  -151.852779
iter:   2 11:18:58  -142.407904  -1.28  -1.21
iter:   3 11:19:55  -136.437577  -1.64  -1.27
iter:   4 11:20:52  -129.144108  -0.55  -1.31
iter:   5 11:21:48  -132.936053  -1.37  -1.65
iter:   6 11:22:45  -121.893067  -1.97  -1.64
iter:   7 11:23:43  -119.260306  -2.32  -1.83
iter:   8 11:24:40  -118.670463  -2.13  -1.90
iter:   9 11:25:33  -118.067311  -2.41  -1.96
iter:  10 11:26:28  -117.643229  -2.53  -2.05
iter:  11 11:27:22  -117.535397  -3.14  -2.18
iter:  12 11:28:16  -117.337349c -2.80  -2.22
iter:  13 11:29:12  -117.273397c -3.41  -2.34
iter:  14 11:30:07  -117.308767c -3.42  -2.45
iter:  15 11:31:02  -117.242706c -3.49  -2.49
iter:  16 11:31:56  -117.199586c -3.97  -2.63
iter:  17 11:32:51  -117.189400c -3.88  -2.86
iter:  18 11:33:45  -117.188145c -4.25  -3.01
iter:  19 11:34:38  -117.185907c -4.65  -3.11
iter:  20 11:35:32  -117.185713c -5.05  -3.22
iter:  21 11:36:25  -117.185828c -5.27  -3.25
iter:  22 11:37:19  -117.184817c -5.34  -3.30
iter:  23 11:38:13  -117.183895c -5.48  -3.40
iter:  24 11:39:07  -117.183957c -5.62  -3.50
iter:  25 11:40:00  -117.184076c -5.78  -3.56
iter:  26 11:40:53  -117.184163c -6.11  -3.62
iter:  27 11:41:33  -117.184196c -6.19  -3.69
iter:  28 11:42:10  -117.183986c -5.81  -3.69
iter:  29 11:42:47  -117.183994c -6.43  -3.89
iter:  30 11:43:24  -117.183915c -6.36  -3.89
iter:  31 11:44:00  -117.183943c -6.49  -4.01c
iter:  32 11:44:37  -117.183951c -6.85  -4.08c
iter:  33 11:45:14  -117.184007c -7.01  -4.12c
iter:  34 11:45:51  -117.183999c -6.80  -4.15c
iter:  35 11:46:27  -117.183956c -6.76  -4.29c
iter:  36 11:47:04  -117.183976c -6.99  -4.42c
iter:  37 11:47:41  -117.183941c -7.73c -4.70c

Converged after 37 iterations.

Dipole moment: (-3.811205, -0.012377, 0.225266) |e|*Ang

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

Kinetic:       -185.758522
Potential:      +13.448575
External:        +0.000000
XC:             +59.343591
Entropy (-ST):   -2.272145
Local:           -3.081512
--------------------------
Free energy:   -118.320013
Extrapolated:  -117.183941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26853    1.44261
  0   307     -0.23170    1.28337
  0   308     -0.19804    1.12238
  0   309     -0.16797    0.97269

  1   306     -0.20770    1.16964
  1   307     -0.18512    1.05834
  1   308     -0.16795    0.97260
  1   309     -0.15974    0.93165


Fermi level: -0.17344

No gap

Forces in eV/Ang:
  0 Pd   -0.00265    0.13502    0.11664
  1 Pd    0.07968   -0.07867    0.15476
  2 Pd   -0.00371   -0.29819   -0.09369
  3 Pd    0.12778    0.01135   -0.19116
  4 Pd   -0.10985   -0.00252    0.11603
  5 Au   -0.19301   -0.34415   -0.21015
  6 Pd   -0.42141   -0.30635   -0.07061
  7 Pd    0.00064   -0.24356    0.17005
  8 Pd   -0.08712   -0.11342   -0.21063
  9 Au    0.16153   -0.43702    0.78307
 10 Au    0.16797   -0.17912   -0.64208
 11 Pd    0.19793    0.07061    0.03986
 12 Au    0.17442    0.39876    0.06232
 13 Pd    0.17291    0.00339   -0.28335
 14 Pd   -0.11581    0.00855    0.12059
 15 Pd   -0.01307    0.26535   -0.01235
 16 Pd   -0.15177    0.30529   -0.04332
 17 Au    0.04904    0.38348   -0.04769
 18 Au   -0.43257    0.15414    0.73883
 19 Pd    0.11988    0.20839    0.20553
 20 Pd    0.05447    0.05608   -0.93133
 21 Pd   -0.00100   -0.00519    0.22379
 22 Pd   -0.05836   -0.19150    0.03360
 23 Pd   -0.00361   -0.25485   -0.32745
 24 Pd   -0.14177    0.12956   -0.06328
 25 Pd    0.13631   -0.14898   -0.03018
 26 Pd    0.14632   -0.25862    0.12228
 27 Pd    0.41638   -0.28489    0.17972
 28 Pd   -0.01161    0.00399    0.03937
 29 Pd    0.09179   -0.11048   -0.18666
 30 Pd   -0.10736   -0.09189   -0.18877
 31 Pd   -0.14314    0.00734    0.07983
 32 Pd   -0.19439    0.19051   -0.07313
 33 Pd   -0.12137    0.26069   -0.20081
 34 Au   -0.22475   -0.17339   -0.11525
 35 Au    0.19018    0.17579   -0.00640
 36 Pd    0.00620    0.25804    0.29579
 37 Pd    0.15540    0.28666    0.17974
 38 Pd   -0.00779   -0.01282    0.21447
 39 Pd    0.21796    0.12526    0.23836
 40 Pd   -0.11018    0.09677   -0.22115

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987944    0.013502   10.011664    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001624    1.997581   10.015476    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987839    1.975629   11.996079    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006435    0.001135   11.986331    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.977225   -0.000252   14.022498    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.974356    1.971032   13.989880    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.946069    1.974813   16.009281    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993720   -0.024356   16.033347    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979497   -0.011342   18.000727    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.009810    1.961745   18.100096    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.005006    3.992983    9.935792    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013450    6.023403   10.003986    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005651    6.056218   12.011680    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010948    4.011233   11.977112    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976628    4.011750   14.022954    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992349    6.042877   14.009660    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973032    6.046872   16.012010    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.998561    4.049243   16.011574    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.944952    4.026308   18.095672    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005645    6.037181   18.042342    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999104    4.016502   19.934104    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999004   -0.000519   10.022379    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.976925    1.986297   10.003360    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998743    1.979962   11.972702    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.968585    0.012956   11.999119    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012735   -0.014898   14.007877    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997394    1.979585   14.023123    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.040742    1.976958   16.034315    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981601    0.000399   16.020279    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.008283   -0.011048   18.003124    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.972026    1.996259   18.002913    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984790    4.011629   10.007983    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.963323    6.035393    9.992687    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986967    6.042411   11.985367    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.960287    3.993556   11.993922    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.018122    4.028473   14.010255    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983382    6.042146   14.040473    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014644    6.045009   16.034316    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981983    4.009612   16.037789    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.020900    4.023421   18.045626    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.971744    6.026019   17.999675    ( 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 11:48:42  -123.644929  -1.29
iter:   2 11:49:20  -128.249493  -1.63  -1.85
iter:   3 11:49:58  -125.091038  -1.76  -1.73
iter:   4 11:50:37  -118.354589  -2.50  -1.82
iter:   5 11:51:16  -117.798738  -2.76  -2.27
iter:   6 11:51:55  -117.648627  -3.21  -2.43
iter:   7 11:52:34  -117.587491c -3.42  -2.55
iter:   8 11:53:12  -117.639889c -3.28  -2.65
iter:   9 11:53:51  -117.541403c -3.96  -2.61
iter:  10 11:54:30  -117.536422c -4.43  -2.94
iter:  11 11:55:08  -117.535363c -4.51  -3.04
iter:  12 11:55:46  -117.533952c -4.43  -3.12
iter:  13 11:56:24  -117.532912c -4.95  -3.27
iter:  14 11:57:02  -117.533543c -5.16  -3.38
iter:  15 11:57:41  -117.536762c -4.97  -3.42
iter:  16 11:58:19  -117.531175c -5.13  -3.24
iter:  17 11:58:57  -117.531236c -5.87  -3.83
iter:  18 11:59:35  -117.531178c -6.18  -3.88
iter:  19 12:00:13  -117.531114c -6.13  -3.92
iter:  20 12:00:52  -117.531013c -6.34  -4.08c
iter:  21 12:01:31  -117.531121c -6.74  -4.11c
iter:  22 12:02:28  -117.530991c -7.05  -4.08c
iter:  23 12:03:25  -117.531003c -6.78  -4.20c
iter:  24 12:04:22  -117.531072c -6.77  -4.30c
iter:  25 12:05:20  -117.531050c -7.33  -4.40c
iter:  26 12:06:18  -117.531080c -7.18  -4.43c
iter:  27 12:07:15  -117.531049c -7.45c -4.60c

Converged after 27 iterations.

Dipole moment: (-3.649527, 1.571660, 0.208357) |e|*Ang

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

Kinetic:       -192.529739
Potential:      +19.022995
External:        +0.000000
XC:             +60.212793
Entropy (-ST):   -2.281091
Local:           -3.096552
--------------------------
Free energy:   -118.671595
Extrapolated:  -117.531049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27703    1.42456
  0   307     -0.23749    1.25010
  0   308     -0.20763    1.10581
  0   309     -0.18272    0.98169

  1   306     -0.22172    1.17488
  1   307     -0.19478    1.04196
  1   308     -0.17773    0.95677
  1   309     -0.17272    0.93177


Fermi level: -0.18638

No gap

Forces in eV/Ang:
  0 Pd   -0.01289    0.05404   -0.03023
  1 Pd    0.03262   -0.06702    0.00008
  2 Pd   -0.05342    0.03770   -0.07567
  3 Pd    0.05739    0.00692   -0.05885
  4 Pd   -0.03700   -0.01952    0.01527
  5 Au    0.09862    0.05657    0.12045
  6 Pd    0.12863    0.07930    0.18099
  7 Pd    0.02243    0.05446    0.10438
  8 Pd   -0.06245   -0.05775   -0.03425
  9 Au    0.00816   -0.17689    0.12900
 10 Au   -0.00302    0.00071   -0.20073
 11 Pd    0.04692    0.03842   -0.06475
 12 Au   -0.10555   -0.14314   -0.09281
 13 Pd   -0.04006    0.00252   -0.01639
 14 Pd   -0.04038    0.02690   -0.05066
 15 Pd    0.03874    0.07936   -0.03811
 16 Pd   -0.01607   -0.03478    0.07901
 17 Au   -0.06299   -0.15526    0.21528
 18 Au   -0.16952    0.00812    0.18852
 19 Pd    0.01743    0.12625    0.07735
 20 Pd    0.09201    0.10174   -0.43696
 21 Pd    0.00806   -0.00874   -0.06134
 22 Pd    0.00055   -0.08289   -0.07218
 23 Pd   -0.01666   -0.02768    0.04531
 24 Pd   -0.02573   -0.02271    0.00521
 25 Pd    0.00474    0.00294   -0.01280
 26 Pd   -0.03742   -0.01760   -0.06062
 27 Pd   -0.13490    0.02770   -0.00320
 28 Pd   -0.02471   -0.03379    0.02413
 29 Pd    0.08312   -0.07840    0.03277
 30 Pd   -0.03500   -0.07475    0.02495
 31 Pd   -0.05438    0.01411   -0.03739
 32 Pd   -0.01105    0.04200    0.02081
 33 Pd    0.03783    0.02970    0.01015
 34 Au    0.17383    0.07641   -0.10695
 35 Au   -0.03148   -0.05939    0.02677
 36 Pd    0.02585    0.01298   -0.03491
 37 Pd    0.02864    0.03471    0.04125
 38 Pd    0.02637    0.02009    0.10734
 39 Pd    0.11112    0.03059    0.02348
 40 Pd   -0.06143    0.09531   -0.03765

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986447    0.021653   10.010013    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006517    1.988815   10.017828    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.981744    1.975377   11.986109    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.014855    0.002089   11.976787    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971381   -0.002496   14.025980    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.982580    1.972217   14.000313    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.954229    1.979139   16.028668    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996265   -0.021887   16.047718    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971121   -0.019586   17.993668    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.013177    1.935140   18.126526    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.007206    3.990352    9.903388    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.021748    6.028814    9.997272    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.996361    6.046074   12.002134    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009036    4.011570   11.970972    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970311    4.014920   14.019052    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996530    6.055862   14.005166    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.968919    6.047561   16.020284    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992184    4.037499   16.035183    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.919247    4.029558   18.128160    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.009429    6.054604   18.054195    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.010327    4.028850   19.870624    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999899   -0.001584   10.018833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.976104    1.974031    9.995712    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.996806    1.972977   11.972867    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.963532    0.012350   11.998751    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.015334   -0.016820   14.005974    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995380    1.973682   14.018122    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.031797    1.975777   16.036673    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.978633   -0.003359   16.023602    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.019067   -0.021581   18.004002    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.966446    1.986420   18.002876    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.976478    4.013334   10.004966    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.959133    6.043024    9.993932    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989406    6.049713   11.983475    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.976532    3.999567   11.980090    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.017442    4.024422   14.013183    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.986397    6.047519   14.041004    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.020233    6.053270   16.041697    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984845    4.011689   16.053167    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036757    4.028774   18.051887    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.963134    6.038256   17.992073    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:08:43  -121.432650  -2.06
iter:   2 12:09:41  -158.134202  -1.33  -1.92
iter:   3 12:10:40  -121.265027  -1.87  -1.44
iter:   4 12:11:38  -117.942690  -2.38  -2.06
iter:   5 12:12:36  -117.676235  -3.08  -2.52
iter:   6 12:13:34  -117.662093c -3.95  -2.75
iter:   7 12:14:32  -117.614337c -3.99  -2.80
iter:   8 12:15:30  -117.611187c -4.35  -3.08
iter:   9 12:16:28  -117.606075c -4.41  -3.12
iter:  10 12:17:11  -117.604413c -4.84  -3.33
iter:  11 12:17:58  -117.604517c -5.43  -3.45
iter:  12 12:18:50  -117.603535c -5.20  -3.48
iter:  13 12:19:45  -117.603335c -5.46  -3.59
iter:  14 12:20:39  -117.603334c -5.99  -3.80
iter:  15 12:21:33  -117.603182c -5.75  -3.77
iter:  16 12:22:27  -117.602950c -6.20  -4.00
iter:  17 12:23:19  -117.602912c -6.49  -4.15c
iter:  18 12:24:10  -117.603013c -6.71  -4.26c
iter:  19 12:24:58  -117.602941c -7.13  -4.33c
iter:  20 12:25:51  -117.602992c -7.13  -4.45c
iter:  21 12:26:43  -117.602985c -7.20  -4.53c
iter:  22 12:27:33  -117.603000c -7.69c -4.69c

Converged after 22 iterations.

Dipole moment: (-3.515348, 2.338682, 0.192911) |e|*Ang

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

Kinetic:       -194.769750
Potential:      +20.774834
External:        +0.000000
XC:             +60.622777
Entropy (-ST):   -2.278143
Local:           -3.091789
--------------------------
Free energy:   -118.742072
Extrapolated:  -117.603000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28417    1.41911
  0   307     -0.24135    1.22844
  0   308     -0.21512    1.10101
  0   309     -0.19370    0.99430

  1   306     -0.23312    1.18907
  1   307     -0.20270    1.03928
  1   308     -0.18373    0.94448
  1   309     -0.17797    0.91582


Fermi level: -0.19484

No gap

Forces in eV/Ang:
  0 Pd   -0.00170   -0.00268   -0.01930
  1 Pd    0.01347   -0.02305   -0.02039
  2 Pd    0.02634    0.03683    0.00025
  3 Pd   -0.06621   -0.00696    0.02494
  4 Pd    0.04079    0.02938   -0.00971
  5 Au   -0.03916    0.02408    0.03151
  6 Pd    0.05917    0.06700    0.08757
  7 Pd   -0.00147    0.01932    0.02571
  8 Pd   -0.05787   -0.03260    0.03181
  9 Au    0.00961   -0.14642    0.03814
 10 Au    0.02142   -0.00462   -0.13418
 11 Pd   -0.00627    0.01937   -0.03784
 12 Au    0.02808   -0.02458   -0.08370
 13 Pd   -0.04890    0.00252    0.00347
 14 Pd    0.03245   -0.01090    0.02995
 15 Pd   -0.00659   -0.02641    0.03724
 16 Pd    0.06671   -0.09036    0.03757
 17 Au   -0.05214   -0.00934    0.17110
 18 Au   -0.14780    0.01127    0.05071
 19 Pd   -0.00696    0.10531   -0.04162
 20 Pd    0.10097    0.09242   -0.11257
 21 Pd    0.01869    0.00101   -0.09088
 22 Pd   -0.02322   -0.02418   -0.04876
 23 Pd    0.03698    0.07465    0.03264
 24 Pd    0.02609   -0.01907    0.00064
 25 Pd   -0.01038    0.01563    0.02512
 26 Pd   -0.00081    0.04058    0.00999
 27 Pd   -0.05939    0.03376    0.03389
 28 Pd    0.00111    0.06292   -0.04302
 29 Pd    0.05743   -0.01512    0.07935
 30 Pd   -0.03708   -0.06964    0.03295
 31 Pd   -0.00572   -0.00529    0.00187
 32 Pd   -0.00368    0.02743   -0.02551
 33 Pd    0.03539   -0.06736    0.03629
 34 Au   -0.00881   -0.01020   -0.06585
 35 Au    0.01239    0.02031    0.01071
 36 Pd   -0.01565   -0.05395   -0.02650
 37 Pd   -0.07353   -0.07819   -0.05368
 38 Pd    0.00639   -0.02391    0.00394
 39 Pd    0.10375    0.00030   -0.06281
 40 Pd   -0.01704    0.05583    0.05178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985491    0.025995   10.007273    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011355    1.980793   10.017039    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.982852    1.978483   11.980889    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009819    0.001576   11.974694    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973948    0.000830   14.027003    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.979051    1.973734   14.008170    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.963562    1.988758   16.050000    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997212   -0.019730   16.059385    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.958035   -0.029052   17.993585    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.017365    1.897923   18.150181    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.012667    3.987111    9.863794    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.026101    6.034698    9.988882    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.997617    6.040808   11.985804    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002201    4.012124   11.966543    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.971377    4.014810   14.022638    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997358    6.059868   14.008559    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975813    6.036750   16.029317    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.981893    4.033653   16.071036    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.882269    4.033883   18.156113    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011027    6.079788   18.054970    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.030873    4.048650   19.817874    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.003079   -0.001960   10.005396    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.971836    1.963391    9.985226    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.001393    1.978961   11.975318    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.964033    0.010217   11.998199    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.016007   -0.016500   14.008612    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995447    1.975066   14.018251    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.022035    1.978101   16.044149    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.977356    0.004311   16.019019    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.033221   -0.029470   18.014789    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.957574    1.970880   18.006330    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.970752    4.013382   10.004471    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.955202    6.052026    9.990153    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.994864    6.045001   11.986489    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.980933    3.999482   11.963116    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.020412    4.026924   14.016063    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985493    6.043901   14.039543    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013025    6.047582   16.038444    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.987043    4.008985   16.062392    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.061069    4.032209   18.047208    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.955838    6.052873   17.994630    ( 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 12:28:52  -119.974134  -2.13
iter:   2 12:29:44  -145.050187  -1.54  -2.03
iter:   3 12:30:36  -119.969432  -2.06  -1.53
iter:   4 12:31:28  -117.806303  -2.57  -2.16
iter:   5 12:32:20  -117.686019  -3.31  -2.65
iter:   6 12:33:12  -117.680058c -4.14  -2.84
iter:   7 12:34:04  -117.654515c -4.36  -2.90
iter:   8 12:34:56  -117.654076c -4.48  -3.15
iter:   9 12:35:47  -117.649252c -4.58  -3.18
iter:  10 12:36:39  -117.647792c -5.13  -3.41
iter:  11 12:37:32  -117.647912c -5.58  -3.53
iter:  12 12:38:23  -117.646992c -5.23  -3.57
iter:  13 12:39:15  -117.647042c -5.69  -3.73
iter:  14 12:40:07  -117.646915c -6.17  -3.90
iter:  15 12:40:58  -117.646853c -6.07  -3.81
iter:  16 12:41:50  -117.646742c -6.11  -3.97
iter:  17 12:42:42  -117.646685c -6.75  -4.28c
iter:  18 12:43:35  -117.646732c -6.85  -4.32c
iter:  19 12:44:26  -117.646654c -6.98  -4.42c
iter:  20 12:45:18  -117.646699c -7.41c -4.62c

Converged after 20 iterations.

Dipole moment: (-3.380972, 2.432312, 0.176832) |e|*Ang

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

Kinetic:       -197.881421
Potential:      +23.265553
External:        +0.000000
XC:             +61.199585
Entropy (-ST):   -2.269500
Local:           -3.095666
--------------------------
Free energy:   -118.781449
Extrapolated:  -117.646699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29537    1.41967
  0   307     -0.24766    1.20576
  0   308     -0.22532    1.09675
  0   309     -0.20672    1.00403

  1   306     -0.24777    1.20630
  1   307     -0.21528    1.04681
  1   308     -0.19103    0.92571
  1   309     -0.18442    0.89297


Fermi level: -0.20591

No gap

Forces in eV/Ang:
  0 Pd    0.00099   -0.01162   -0.02832
  1 Pd    0.00807    0.00308   -0.01408
  2 Pd    0.00927    0.05426   -0.00260
  3 Pd    0.00494   -0.00353    0.04501
  4 Pd    0.01749   -0.01195    0.00503
  5 Au   -0.00941    0.05350    0.00655
  6 Pd    0.00796    0.02024    0.03328
  7 Pd   -0.01111    0.01196   -0.05025
  8 Pd   -0.05318   -0.00634    0.04788
  9 Au   -0.01075   -0.00903    0.02091
 10 Au    0.00750   -0.01142   -0.02995
 11 Pd   -0.00425    0.00348   -0.01336
 12 Au    0.02542   -0.02068   -0.00458
 13 Pd   -0.03007    0.00000    0.01396
 14 Pd    0.02990    0.00105    0.01651
 15 Pd   -0.03768   -0.07411    0.03302
 16 Pd   -0.00208   -0.02068   -0.01299
 17 Au    0.00188   -0.01944    0.08613
 18 Au   -0.03133   -0.01395    0.02113
 19 Pd   -0.01301    0.05653   -0.05705
 20 Pd    0.05502    0.03557    0.03944
 21 Pd   -0.00730    0.00318   -0.01062
 22 Pd   -0.00436    0.01689   -0.02177
 23 Pd   -0.00450    0.02097    0.02804
 24 Pd    0.02444    0.00170    0.01419
 25 Pd   -0.02910    0.03026    0.00384
 26 Pd    0.02579    0.05989    0.02280
 27 Pd   -0.03461    0.03297    0.00992
 28 Pd    0.01908    0.00247   -0.06793
 29 Pd    0.02968   -0.00608    0.04629
 30 Pd   -0.01294   -0.04453    0.04636
 31 Pd    0.00171   -0.00411   -0.00527
 32 Pd    0.00961   -0.00595   -0.04071
 33 Pd   -0.02169   -0.02063    0.00547
 34 Au    0.02228   -0.02728   -0.02500
 35 Au   -0.05246   -0.02050    0.02693
 36 Pd    0.04744   -0.03332   -0.00903
 37 Pd   -0.02809   -0.03459   -0.04033
 38 Pd    0.00240   -0.01730   -0.06247
 39 Pd    0.05219   -0.01851   -0.07311
 40 Pd   -0.00231    0.02521    0.02901

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985222    0.026657   10.002920    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.014225    1.978228   10.015569    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.983535    1.985800   11.977991    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010688    0.001138   11.978669    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975884   -0.000332   14.028534    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.977761    1.980714   14.011692    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.966933    1.993528   16.061342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996267   -0.017787   16.057348    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.946954   -0.033171   17.998654    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.017545    1.884594   18.162752    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.015404    3.984256    9.846085    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.027871    6.037234    9.984523    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.000375    6.036330   11.980584    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996801    4.012292   11.966172    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974567    4.015345   14.025307    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993048    6.053011   14.013072    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976230    6.032303   16.030512    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.979206    4.029413   16.093080    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.866155    4.033641   18.170332    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.010333    6.095273   18.049436    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.044105    4.059288   19.802086    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.002906   -0.001763   10.001038    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.970136    1.961454    9.979171    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.001527    1.981696   11.979019    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.966493    0.010132   11.999808    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012857   -0.012919   14.009392    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998879    1.982108   14.020876    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014928    1.982331   16.047679    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.979215    0.005812   16.009516    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.041729   -0.033504   18.023034    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953058    1.960225   18.012890    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.968442    4.013077   10.003418    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.954763    6.054470    9.983974    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.993258    6.042635   11.987272    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.986517    3.996312   11.954194    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.014332    4.024528   14.020616    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.991989    6.039836   14.038610    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.008734    6.043321   16.033648    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.988184    4.006352   16.058416    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.075606    4.031390   18.037716    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.952678    6.061081   17.997675    ( 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 12:46:36  -117.806932  -2.70
iter:   2 12:47:29  -119.615157  -2.83  -2.64
iter:   3 12:48:21  -117.733496  -3.15  -2.08
iter:   4 12:49:13  -117.667892  -3.94  -2.80
iter:   5 12:50:05  -117.665834c -4.71  -3.21
iter:   6 12:50:57  -117.663307c -4.88  -3.29
iter:   7 12:51:49  -117.662221c -5.02  -3.46
iter:   8 12:52:41  -117.661710c -5.30  -3.64
iter:   9 12:53:33  -117.662551c -5.76  -3.66
iter:  10 12:54:25  -117.661559c -5.87  -3.68
iter:  11 12:55:17  -117.661480c -6.04  -3.93
iter:  12 12:56:08  -117.661456c -6.11  -4.00c
iter:  13 12:57:00  -117.661376c -6.55  -4.12c
iter:  14 12:57:51  -117.661416c -6.58  -4.22c
iter:  15 12:58:43  -117.661252c -7.03  -4.36c
iter:  16 12:59:35  -117.661405c -6.79  -4.16c
iter:  17 13:00:26  -117.661396c -7.48c -4.42c

Converged after 17 iterations.

Dipole moment: (-3.263953, 2.515300, 0.170871) |e|*Ang

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

Kinetic:       -200.188079
Potential:      +25.176115
External:        +0.000000
XC:             +61.574323
Entropy (-ST):   -2.262781
Local:           -3.092364
--------------------------
Free energy:   -118.792787
Extrapolated:  -117.661396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30252    1.42310
  0   307     -0.25355    1.20371
  0   308     -0.23187    1.09786
  0   309     -0.21333    1.00548

  1   306     -0.25506    1.21094
  1   307     -0.22254    1.05151
  1   308     -0.19504    0.91424
  1   309     -0.18947    0.88670


Fermi level: -0.21223

No gap

Forces in eV/Ang:
  0 Pd    0.00905   -0.00909   -0.00382
  1 Pd    0.00371    0.00453   -0.01069
  2 Pd    0.01435   -0.00334   -0.00329
  3 Pd   -0.01061    0.00111    0.02687
  4 Pd    0.02020    0.01349   -0.01510
  5 Au   -0.03421    0.01962   -0.00243
  6 Pd   -0.01258   -0.01461    0.01130
  7 Pd   -0.01177    0.01901   -0.02747
  8 Pd   -0.01792    0.01159    0.02949
  9 Au   -0.01272    0.01248    0.01889
 10 Au    0.00838   -0.00225   -0.00288
 11 Pd   -0.00980   -0.00118   -0.00609
 12 Au    0.00928    0.00751   -0.00594
 13 Pd    0.00085    0.00155   -0.00950
 14 Pd    0.02205   -0.00162    0.01326
 15 Pd   -0.02046   -0.04919    0.01861
 16 Pd   -0.01349    0.00020    0.01147
 17 Au   -0.01445   -0.00567    0.05015
 18 Au    0.01094   -0.00850    0.01550
 19 Pd   -0.01469    0.00555   -0.01813
 20 Pd    0.02972    0.02133    0.04447
 21 Pd   -0.00498    0.00619    0.01959
 22 Pd   -0.00609    0.01426   -0.00965
 23 Pd    0.00668    0.00659    0.00162
 24 Pd    0.01375    0.00764    0.00804
 25 Pd   -0.00326    0.00200    0.00052
 26 Pd    0.01617    0.02673    0.00573
 27 Pd    0.01449   -0.02267    0.01891
 28 Pd   -0.01178    0.00039   -0.02233
 29 Pd   -0.00925    0.01135   -0.00563
 30 Pd    0.00014   -0.01478    0.02079
 31 Pd    0.00561   -0.00436   -0.00258
 32 Pd    0.00958   -0.01498   -0.01898
 33 Pd    0.00181   -0.01752    0.01025
 34 Au   -0.02060    0.00629    0.01405
 35 Au   -0.00696    0.00711   -0.01784
 36 Pd   -0.00729   -0.02902   -0.02580
 37 Pd    0.01528    0.01720   -0.01658
 38 Pd    0.01504   -0.00448   -0.02597
 39 Pd    0.01286   -0.01142   -0.01408
 40 Pd    0.00831   -0.01801   -0.00068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986226    0.025950   10.001425    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.015442    1.977918   10.013957    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985191    1.987020   11.976604    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009827    0.001223   11.982491    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.978595    0.001022   14.027050    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.973719    1.984809   14.012700    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.966677    1.993062   16.065967    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994729   -0.014774   16.054089    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.942159   -0.032874   18.003146    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.016062    1.882472   18.168378    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.017004    3.983387    9.841037    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.027267    6.037807    9.982553    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.001568    6.035669   11.978302    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995623    4.012533   11.964802    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977739    4.015385   14.027254    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989836    6.045950   14.016105    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974559    6.031262   16.032592    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.976535    4.027102   16.104884    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.863323    4.032599   18.176170    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.008468    6.099767   18.046480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.050960    4.064628   19.802073    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.002299   -0.000998   10.002281    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969027    1.962384    9.976375    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.002312    1.982918   11.980167    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.968557    0.010956   12.001149    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011858   -0.011951   14.009553    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.001400    1.986736   14.021819    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014641    1.980480   16.050752    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.977994    0.006010   16.004953    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.042737   -0.033319   18.024158    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.951967    1.955839   18.016906    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.968381    4.012546   10.002705    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.955787    6.053342    9.980468    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.993355    6.040141   11.988746    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.985936    3.996830   11.953573    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.012115    4.024655   14.019448    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.992509    6.035491   14.035060    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.009915    6.044791   16.030839    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.990419    4.005361   16.054967    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.080743    4.029977   18.034193    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.952747    6.061002   17.998000    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:01:45  -117.724374  -3.38
iter:   2 13:02:37  -119.435514  -3.03  -2.78
iter:   3 13:03:28  -117.678576  -3.38  -2.10
iter:   4 13:04:19  -117.666886  -4.35  -3.21
iter:   5 13:05:12  -117.666315c -5.27  -3.63
iter:   6 13:06:03  -117.666028c -5.60  -3.71
iter:   7 13:06:54  -117.665670c -5.71  -3.84
iter:   8 13:07:47  -117.665895c -6.13  -4.01c
iter:   9 13:08:40  -117.665599c -6.50  -4.02c
iter:  10 13:09:33  -117.665688c -6.48  -4.16c
iter:  11 13:10:27  -117.665766c -6.63  -4.32c
iter:  12 13:11:20  -117.665644c -7.04  -4.39c
iter:  13 13:12:14  -117.665651c -7.32  -4.55c
iter:  14 13:13:08  -117.665622c -7.32  -4.66c
iter:  15 13:14:01  -117.665691c -7.59c -4.76c

Converged after 15 iterations.

Dipole moment: (-3.179572, 2.192116, 0.169924) |e|*Ang

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

Kinetic:       -201.212622
Potential:      +26.050918
External:        +0.000000
XC:             +61.721122
Entropy (-ST):   -2.260743
Local:           -3.094738
--------------------------
Free energy:   -118.796063
Extrapolated:  -117.665691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30381    1.42477
  0   307     -0.25517    1.20729
  0   308     -0.23286    1.09846
  0   309     -0.21479    1.00841

  1   306     -0.25655    1.21388
  1   307     -0.22358    1.05231
  1   308     -0.19528    0.91109
  1   309     -0.18969    0.88342


Fermi level: -0.21311

No gap

Forces in eV/Ang:
  0 Pd    0.00540    0.00014    0.00052
  1 Pd    0.00191    0.00106   -0.00364
  2 Pd    0.00130    0.00007   -0.01346
  3 Pd    0.00446   -0.00096    0.01306
  4 Pd   -0.00483   -0.00279   -0.00397
  5 Au   -0.00007    0.01152    0.00244
  6 Pd   -0.01677   -0.01454    0.00687
  7 Pd   -0.01132    0.00327   -0.00828
  8 Pd   -0.01098    0.00672    0.01321
  9 Au   -0.01150    0.01571    0.01855
 10 Au    0.00312   -0.00320    0.00375
 11 Pd    0.00060    0.00056   -0.00280
 12 Au   -0.00041    0.00790   -0.00271
 13 Pd    0.00575   -0.00411   -0.01674
 14 Pd    0.00709   -0.00143    0.00914
 15 Pd   -0.00453   -0.01570    0.01720
 16 Pd   -0.01061    0.01435    0.00163
 17 Au    0.00462   -0.00293    0.01687
 18 Au    0.01942   -0.01092    0.01766
 19 Pd   -0.00726    0.00178   -0.00742
 20 Pd    0.02069    0.01782    0.01052
 21 Pd   -0.00060   -0.00300    0.02785
 22 Pd    0.00217    0.00795   -0.00122
 23 Pd   -0.00440   -0.00306    0.00410
 24 Pd    0.00393    0.00407    0.00117
 25 Pd   -0.00684    0.00079   -0.01080
 26 Pd    0.01016    0.00410   -0.00009
 27 Pd    0.00594   -0.00352   -0.00585
 28 Pd    0.00731   -0.00415   -0.01483
 29 Pd   -0.01148    0.00039   -0.01039
 30 Pd    0.00558   -0.00602    0.01141
 31 Pd    0.00010   -0.00041   -0.00356
 32 Pd    0.00333   -0.00580   -0.00660
 33 Pd   -0.00626    0.00860   -0.00505
 34 Au    0.00001   -0.00106    0.00138
 35 Au   -0.01517   -0.00734    0.01241
 36 Pd    0.00365    0.00406   -0.01012
 37 Pd   -0.00144    0.00276   -0.00996
 38 Pd    0.00646   -0.00783   -0.00648
 39 Pd    0.00146   -0.00476   -0.00228
 40 Pd    0.00153   -0.00889   -0.00613

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.920    21.919   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    107.919   107.919   1.5% ||
Hamiltonian:                                15.920     0.092   0.0% |
 Atomic:                                     4.014     3.103   0.0% |
  XC Correction:                             0.912     0.912   0.0% |
 Calculate atomic Hamiltonians:              8.164     8.164   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 3.583     3.583   0.1% |
LCAO initialization:                        85.657     0.401   0.0% |
 LCAO eigensolver:                           7.300     0.005   0.0% |
  Calculate projections:                     0.057     0.057   0.0% |
  DenseAtomicCorrection:                     0.049     0.049   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           0.595     0.595   0.0% |
  Potential matrix:                          6.512     6.512   0.1% |
  Sum over cells:                            0.067     0.067   0.0% |
 LCAO to grid:                              76.437    76.437   1.1% |
 Set positions (LCAO WFS):                   1.519     0.349   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.852     0.852   0.0% |
  ST tci:                                    0.249     0.249   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.592     0.592   0.0% |
Redistribute:                                0.058     0.058   0.0% |
SCF-cycle:                                6869.325    17.184   0.2% |
 Davidson:                                6002.914  1164.768  16.3% |------|
  Apply H:                                 564.170   548.786   7.7% |--|
   HMM T:                                   15.383    15.383   0.2% |
  Subspace diag:                           991.924     0.046   0.0% |
   calc_h_matrix:                          707.151   157.372   2.2% ||
    Apply H:                               549.779   533.293   7.5% |--|
     HMM T:                                 16.485    16.485   0.2% |
   diagonalize:                             20.275    20.275   0.3% |
   rotate_psi:                             264.452   264.452   3.7% ||
  calc. matrices:                         2042.919   950.252  13.3% |----|
   Apply H:                               1092.667  1061.700  14.9% |-----|
    HMM T:                                  30.967    30.967   0.4% |
  diagonalize:                             800.195   800.195  11.2% |---|
  rotate_psi:                              438.938   438.938   6.1% |-|
 Density:                                  527.228     0.009   0.0% |
  Atomic density matrices:                   2.255     2.255   0.0% |
  Mix:                                     229.114   229.114   3.2% ||
  Multipole moments:                         0.141     0.141   0.0% |
  Pseudo density:                          295.708   295.699   4.1% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              298.809     1.950   0.0% |
  Atomic:                                   40.056    19.815   0.3% |
   XC Correction:                           20.241    20.241   0.3% |
  Calculate atomic Hamiltonians:           176.564   176.564   2.5% ||
  Communicate:                               0.036     0.036   0.0% |
  Poisson:                                   1.398     1.398   0.0% |
  XC 3D grid:                               78.805    78.805   1.1% |
 Orthonormalize:                            23.191     0.004   0.0% |
  calc_s_matrix:                             3.363     3.363   0.0% |
  inverse-cholesky:                          0.412     0.412   0.0% |
  projections:                              13.268    13.268   0.2% |
  rotate_psi_s:                              6.145     6.145   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.358    37.358   0.5% |
-------------------------------------------------------------------
Total:                                              7138.751 100.0%

Memory usage: 1.05 GiB
Date: Mon Mar 27 13:14:20 2023
