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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 11:15:22 2023
Arch:   x86_64
Pid:    71210
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: 181.98 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       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Au |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 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 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Au     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 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 11:18:13  -151.535668
iter:   2 11:19:07  -143.864370  -1.29  -1.21
iter:   3 11:20:04  -155.732652  -1.45  -1.26
iter:   4 11:20:56  -138.559867  -1.46  -1.22
iter:   5 11:21:47  -127.625593  -0.62  -1.31
iter:   6 11:22:43  -123.100479  -1.57  -1.69
iter:   7 11:23:39  -119.733830  -2.12  -1.81
iter:   8 11:24:34  -118.395605  -1.99  -1.84
iter:   9 11:25:29  -119.466062  -2.44  -1.96
iter:  10 11:26:25  -117.825536  -2.44  -1.94
iter:  11 11:27:21  -117.553529  -2.77  -2.14
iter:  12 11:28:17  -117.460623  -3.11  -2.26
iter:  13 11:29:13  -117.390484c -3.10  -2.30
iter:  14 11:30:09  -117.309997c -3.14  -2.35
iter:  15 11:31:05  -117.142034c -3.26  -2.41
iter:  16 11:32:01  -117.096589c -3.83  -2.64
iter:  17 11:32:57  -117.086740c -4.02  -2.83
iter:  18 11:33:53  -117.081270c -4.06  -2.94
iter:  19 11:34:48  -117.079948c -4.75  -3.13
iter:  20 11:35:44  -117.083582c -4.85  -3.18
iter:  21 11:36:40  -117.078954c -5.15  -3.16
iter:  22 11:37:36  -117.080226c -5.41  -3.34
iter:  23 11:38:32  -117.079041c -5.31  -3.35
iter:  24 11:39:28  -117.078937c -5.50  -3.53
iter:  25 11:40:24  -117.078139c -5.54  -3.71
iter:  26 11:41:20  -117.077994c -6.25  -4.00
iter:  27 11:42:16  -117.078033c -6.73  -3.94
iter:  28 11:43:12  -117.077943c -6.59  -4.12c
iter:  29 11:44:08  -117.078174c -6.51  -4.12c
iter:  30 11:45:04  -117.078161c -7.39  -4.35c
iter:  31 11:46:02  -117.078232c -7.36  -4.37c
iter:  32 11:46:58  -117.078341c -7.39  -4.48c
iter:  33 11:47:53  -117.078230c -7.43c -4.40c

Converged after 33 iterations.

Dipole moment: (-3.273113, -0.026137, 0.221802) |e|*Ang

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

Kinetic:       -183.773975
Potential:      +11.777629
External:        +0.000000
XC:             +59.133522
Entropy (-ST):   -2.258438
Local:           -3.086187
--------------------------
Free energy:   -118.207449
Extrapolated:  -117.078230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26750    1.35840
  0   307     -0.24519    1.25757
  0   308     -0.22166    1.14487
  0   309     -0.20240    1.04956

  1   306     -0.24327    1.24860
  1   307     -0.20866    1.08071
  1   308     -0.18781    0.97664
  1   309     -0.16619    0.86927


Fermi level: -0.19248

No gap

Forces in eV/Ang:
  0 Pd    0.18772    0.06750   -0.07160
  1 Pd   -0.21065    0.08096    0.06267
  2 Pd    0.26745    0.10690    0.00684
  3 Pd   -0.28040   -0.01341   -0.06582
  4 Pd    0.12343    0.13193    0.03456
  5 Pd   -0.14537    0.16123    0.01835
  6 Au   -0.02832   -0.03254    0.09606
  7 Pd    0.14163   -0.00538    0.30981
  8 Pd    0.01642    0.01173    0.03322
  9 Pd    0.11826    0.03494    0.21047
 10 Pd    0.08051   -0.06036    0.08599
 11 Pd    0.06018   -0.07900    0.07212
 12 Au    0.17683   -0.17545   -0.14660
 13 Pd   -0.01382    0.01634   -0.08291
 14 Pd    0.02351   -0.14037   -0.15849
 15 Pd    0.13377   -0.16864   -0.01989
 16 Au   -0.02855    0.03430    0.12807
 17 Pd    0.24434    0.00455    0.01451
 18 Pd    0.03639   -0.00612    0.31975
 19 Pd    0.12379   -0.03285    0.20465
 20 Pd    0.01125   -0.00103   -1.15401
 21 Au   -0.30211   -0.30799   -0.72179
 22 Au    0.30269    0.29667   -0.68978
 23 Au   -0.38935    0.55048    0.07397
 24 Au    0.39994   -0.23379    0.05223
 25 Au   -0.16424   -0.16902    0.39230
 26 Pd    0.13583    0.26138    0.18526
 27 Pd    0.03834    0.09115    0.21129
 28 Pd   -0.11706   -0.00151    0.22468
 29 Pd   -0.02451   -0.00144   -0.21641
 30 Pd   -0.11528    0.02420   -0.11422
 31 Pd   -0.07724    0.20225    0.05487
 32 Pd   -0.06661   -0.19930   -0.06854
 33 Pd   -0.11734   -0.37934   -0.08115
 34 Pd    0.00718    0.16215    0.06270
 35 Pd   -0.02996    0.13561    0.16252
 36 Pd   -0.12827   -0.26866    0.17567
 37 Pd    0.03542   -0.07531    0.19357
 38 Pd   -0.24707   -0.00295    0.18070
 39 Pd   -0.03606   -0.00106    0.09278
 40 Pd   -0.13137   -0.01894   -0.11201

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.006981    0.006750    9.992840    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.972592    2.013544   10.006267    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.014954    2.016138   12.006132    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.965617   -0.001341   11.998865    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000552    0.013193   14.014351    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979119    2.021570   14.012730    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985377    2.002194   16.025948    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007820   -0.000538   16.047323    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989851    0.001173   18.025111    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.005483    2.008942   18.042836    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996260    4.004859   10.008599    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.999675    6.008442   10.007212    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005892    5.998797   11.990788    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992274    4.012529   11.997156    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990560    3.996858   13.995046    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007033    5.999478   14.008906    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.985354    6.019772   16.029149    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.018091    4.011350   16.017793    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.991848    4.010282   18.053765    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006035    6.013057   18.042254    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994782    4.010792   19.911836    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.968893   -0.030799    9.927821    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.013031    2.035114    9.931022    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.960168    2.060496   12.012844    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.022756   -0.023379   12.010671    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.982680   -0.016902   14.050124    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996344    2.031585   14.029421    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002937    2.014562   16.037471    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971056   -0.000151   16.038810    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996653   -0.000144   18.000149    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971233    2.007867   18.010367    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.991380    4.031120   10.005487    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.976101    5.996412    9.993146    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987370    5.978409   11.997332    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983480    4.027110   12.011717    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996108    4.024456   14.027147    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969934    5.989477   14.028462    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002646    6.008811   16.035699    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.958054    4.010599   16.034412    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.995498    4.010789   18.031068    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.969625    6.014448   18.010589    ( 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 11:49:22  -138.499133  -1.29
iter:   2 11:50:18  -253.755702  -0.47  -1.56
iter:   3 11:51:16  -131.083278  -1.22  -1.12
iter:   4 11:52:13  -119.654906  -1.76  -1.75
iter:   5 11:53:10  -118.157313  -2.41  -2.16
iter:   6 11:54:07  -118.165341  -2.96  -2.32
iter:   7 11:55:02  -117.708558  -2.67  -2.26
iter:   8 11:55:59  -117.492534  -3.60  -2.41
iter:   9 11:56:51  -117.420914c -3.43  -2.59
iter:  10 11:57:46  -117.394149c -3.63  -2.72
iter:  11 11:58:47  -117.387829c -4.29  -2.93
iter:  12 11:59:49  -117.383534c -4.67  -2.99
iter:  13 12:00:47  -117.383192c -4.96  -3.01
iter:  14 12:01:46  -117.380313c -4.29  -3.08
iter:  15 12:02:45  -117.379157c -4.74  -3.19
iter:  16 12:03:44  -117.377775c -5.13  -3.40
iter:  17 12:04:42  -117.377162c -5.18  -3.57
iter:  18 12:05:40  -117.377803c -5.39  -3.72
iter:  19 12:06:38  -117.379100c -5.48  -3.73
iter:  20 12:07:37  -117.377026c -5.56  -3.35
iter:  21 12:08:35  -117.376815c -6.25  -3.96
iter:  22 12:09:33  -117.376685c -6.41  -4.07c
iter:  23 12:10:31  -117.376661c -6.84  -4.13c
iter:  24 12:11:28  -117.376695c -6.67  -4.17c
iter:  25 12:12:27  -117.376859c -6.71  -4.26c
iter:  26 12:13:25  -117.376652c -7.09  -4.58c
iter:  27 12:14:22  -117.376809c -7.05  -4.31c
iter:  28 12:15:20  -117.376775c -7.70c -4.73c

Converged after 28 iterations.

Dipole moment: (-4.193536, 2.303812, 0.222893) |e|*Ang

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

Kinetic:       -190.673307
Potential:      +17.620292
External:        +0.000000
XC:             +59.890307
Entropy (-ST):   -2.262078
Local:           -3.083027
--------------------------
Free energy:   -118.507814
Extrapolated:  -117.376775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27056    1.33838
  0   307     -0.25151    1.25152
  0   308     -0.22916    1.14428
  0   309     -0.20589    1.02892

  1   306     -0.24607    1.22587
  1   307     -0.21585    1.07858
  1   308     -0.19475    0.97321
  1   309     -0.17829    0.89136


Fermi level: -0.20011

No gap

Forces in eV/Ang:
  0 Pd    0.06527    0.03575   -0.09892
  1 Pd   -0.06245    0.02736   -0.04963
  2 Pd   -0.06842    0.03338   -0.04523
  3 Pd    0.12103    0.00274    0.00270
  4 Pd    0.06243   -0.04425    0.12215
  5 Pd    0.00207    0.01801    0.13413
  6 Au    0.06060    0.07036    0.15828
  7 Pd   -0.02638    0.00121    0.18890
  8 Pd    0.01590    0.01241    0.07742
  9 Pd    0.03306   -0.10850    0.04198
 10 Pd    0.05990   -0.01138   -0.03026
 11 Pd    0.00378   -0.07298   -0.05371
 12 Au    0.03918   -0.06531    0.02039
 13 Pd   -0.08206    0.08083   -0.01617
 14 Pd    0.01855    0.02879    0.07003
 15 Pd   -0.03913   -0.05856    0.05555
 16 Au    0.05764   -0.07064    0.02103
 17 Pd   -0.01591    0.00544    0.08351
 18 Pd   -0.12226   -0.00575    0.02942
 19 Pd    0.04135    0.10918    0.04288
 20 Pd    0.03112   -0.00041   -0.55465
 21 Au    0.00667    0.03097   -0.14114
 22 Au   -0.02727    0.00464   -0.17265
 23 Au    0.20081   -0.25200   -0.10251
 24 Au   -0.24710    0.16554   -0.10115
 25 Au    0.03185    0.08560   -0.13806
 26 Pd   -0.08182   -0.00030   -0.03616
 27 Pd   -0.02927    0.03433    0.03259
 28 Pd    0.01051    0.00225    0.03051
 29 Pd   -0.01448   -0.00166   -0.01442
 30 Pd   -0.04642    0.03097    0.01731
 31 Pd   -0.01494    0.05898   -0.09129
 32 Pd   -0.03228   -0.07638   -0.05267
 33 Pd    0.00400    0.09839   -0.00802
 34 Pd    0.01739   -0.06137   -0.02250
 35 Pd   -0.01177    0.02206    0.14325
 36 Pd    0.02073   -0.05480    0.08918
 37 Pd   -0.02835   -0.05187    0.14793
 38 Pd    0.00134    0.00293    0.16790
 39 Pd    0.11704    0.00281    0.06187
 40 Pd   -0.06447   -0.02936    0.02036

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.018454    0.012256    9.980144    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960930    2.018403   10.002070    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.013159    2.022245   12.001199    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.973040   -0.001329   11.997719    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.010289    0.011128   14.028842    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976148    2.027147   14.028210    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.991565    2.009385   16.045856    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007976   -0.000521   16.075383    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991999    0.002826   18.034545    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.011805    1.997517   18.052194    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004767    4.002250   10.007094    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001426    5.998498   10.002765    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.014193    5.987589   11.989848    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982747    4.021974   11.993512    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993163    3.997001   13.999424    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.005583    5.989179   14.014711    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.991204    6.012587   16.034335    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.021688    4.012061   16.027499    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.978908    4.009502   18.064119    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013411    6.024604   18.051584    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998527    4.010723   19.824063    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.962984   -0.034107    9.896050    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.016637    2.042174    9.896415    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.974157    2.044305   12.002953    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.003799   -0.009926   12.000454    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.982640   -0.011007   14.043254    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.990141    2.037313   14.029439    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000493    2.020429   16.045791    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.969657    0.000069   16.047190    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.994485   -0.000362   17.993758    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.963475    2.011881   18.009795    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987999    4.042207    9.996437    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.971005    5.983435    9.985715    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.985233    5.981107   11.994642    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985593    4.023786   12.010570    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994124    4.029924   14.046829    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969437    5.977396   14.042357    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000240    6.001321   16.056591    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.952759    4.010864   16.057266    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.007858    4.011081   18.040067    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.959484    6.010730   18.010409    ( 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 12:16:48  -127.729158  -1.80
iter:   2 12:17:47  -196.114421  -0.90  -1.72
iter:   3 12:18:47  -125.947276  -1.57  -1.28
iter:   4 12:19:47  -118.473934  -2.07  -1.89
iter:   5 12:20:46  -117.673532  -2.74  -2.34
iter:   6 12:21:45  -117.641458  -3.54  -2.58
iter:   7 12:22:44  -117.513168c -3.27  -2.61
iter:   8 12:23:41  -117.483243c -4.36  -2.76
iter:   9 12:24:41  -117.468543c -4.19  -2.85
iter:  10 12:25:42  -117.459772c -4.31  -3.01
iter:  11 12:26:40  -117.456214c -4.57  -3.15
iter:  12 12:27:40  -117.465715c -4.61  -3.27
iter:  13 12:28:40  -117.453864c -5.02  -3.04
iter:  14 12:29:39  -117.453151c -5.09  -3.47
iter:  15 12:30:39  -117.452973c -5.60  -3.54
iter:  16 12:31:39  -117.452252c -5.75  -3.61
iter:  17 12:32:37  -117.451953c -5.75  -3.82
iter:  18 12:33:38  -117.452085c -6.22  -4.00
iter:  19 12:34:38  -117.451782c -6.66  -4.11c
iter:  20 12:35:37  -117.452256c -6.55  -4.05c
iter:  21 12:36:36  -117.452003c -6.65  -4.09c
iter:  22 12:37:36  -117.451967c -6.77  -4.38c
iter:  23 12:38:35  -117.451960c -7.22  -4.51c
iter:  24 12:39:35  -117.451966c -7.47c -4.57c

Converged after 24 iterations.

Dipole moment: (-4.639646, 1.337906, 0.216312) |e|*Ang

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

Kinetic:       -192.823043
Potential:      +19.307933
External:        +0.000000
XC:             +60.289608
Entropy (-ST):   -2.256096
Local:           -3.098416
--------------------------
Free energy:   -118.580013
Extrapolated:  -117.451966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27475    1.32956
  0   307     -0.25785    1.25227
  0   308     -0.23663    1.15061
  0   309     -0.20246    0.98090

  1   306     -0.24820    1.20660
  1   307     -0.22177    1.07732
  1   308     -0.20365    0.98687
  1   309     -0.18562    0.89708


Fermi level: -0.20628

No gap

Forces in eV/Ang:
  0 Pd   -0.00390   -0.01580    0.00809
  1 Pd    0.02994    0.01845   -0.01461
  2 Pd   -0.07850   -0.06621    0.00749
  3 Pd    0.04940    0.01283   -0.00480
  4 Pd   -0.03145   -0.02298    0.01041
  5 Pd    0.04985   -0.00924    0.01318
  6 Au   -0.01948    0.02793    0.04526
  7 Pd   -0.00320   -0.01300   -0.00316
  8 Pd   -0.03838   -0.01716    0.07095
  9 Pd    0.02080   -0.15245   -0.04251
 10 Pd    0.00224    0.00195   -0.08112
 11 Pd   -0.00417   -0.00829   -0.07441
 12 Au   -0.14555    0.18159    0.02024
 13 Pd    0.12421   -0.10383    0.03905
 14 Pd   -0.03098   -0.01728    0.09849
 15 Pd    0.01780    0.04622    0.06905
 16 Au    0.01816   -0.02422    0.06544
 17 Pd   -0.05160    0.00423    0.13993
 18 Pd   -0.17303    0.01979   -0.07158
 19 Pd   -0.01357    0.15439   -0.04906
 20 Pd    0.03129    0.00026   -0.06475
 21 Au    0.00870    0.03478   -0.08687
 22 Au   -0.03635   -0.00636   -0.09653
 23 Au    0.02331   -0.01482   -0.10788
 24 Au    0.01265   -0.00412   -0.09661
 25 Au   -0.01211   -0.01390    0.02984
 26 Pd    0.00920   -0.01739    0.03591
 27 Pd   -0.01793   -0.02935   -0.02077
 28 Pd    0.03976    0.00515   -0.03320
 29 Pd    0.04176    0.01376    0.06314
 30 Pd   -0.02468   -0.02348    0.06437
 31 Pd   -0.01151   -0.03297   -0.02449
 32 Pd    0.01557   -0.00498    0.00917
 33 Pd    0.04189    0.07287    0.01780
 34 Pd   -0.04134   -0.05169   -0.03045
 35 Pd   -0.00727   -0.05033   -0.03098
 36 Pd    0.02428    0.05489   -0.00291
 37 Pd   -0.03414    0.06051   -0.01260
 38 Pd    0.06318   -0.02253    0.04100
 39 Pd    0.15636   -0.01756   -0.00201
 40 Pd    0.00759    0.02693    0.06574

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.022381    0.012470    9.976825    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.959781    2.022339    9.999404    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004932    2.017134   12.000553    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.979665    0.000062   11.996534    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.010290    0.008481   14.034637    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980213    2.028536   14.034551    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.991151    2.014609   16.057523    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008288   -0.002006   16.085047    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988407    0.001453   18.045602    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.016622    1.976956   18.051214    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.007998    4.001400    9.997860    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001761    5.994148    9.993319    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.001119    6.003838   11.991195    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993755    4.013250   11.996426    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990576    3.994477   14.011182    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007733    5.990472   14.024201    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.994929    6.007791   16.043879    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.018055    4.012778   16.046336    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.955564    4.011466   18.060650    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.014701    6.045432   18.049831    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.003261    4.010726   19.784603    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.960811   -0.032562    9.873273    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.014984    2.044942    9.871814    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.979383    2.040067   11.988063    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.001142   -0.007273   11.986637    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.980538   -0.011501   14.046230    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.989864    2.038270   14.034312    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997886    2.019331   16.046946    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973194    0.000711   16.047022    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998418    0.001116   17.997954    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.957790    2.010578   18.016375    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.985318    4.042800    9.991125    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970896    5.977992    9.984155    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988781    5.988485   11.995462    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981615    4.017645   12.007058    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992561    4.026533   14.050123    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.971456    5.978676   14.047089    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995804    6.005503   16.062467    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.957162    4.008392   16.069735    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.029144    4.009187   18.043025    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.956634    6.012538   18.017274    ( 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 12:41:04  -121.483395  -2.20
iter:   2 12:42:02  -159.267421  -1.31  -1.92
iter:   3 12:43:00  -121.928690  -1.94  -1.44
iter:   4 12:43:58  -117.761736  -2.38  -2.01
iter:   5 12:44:57  -117.530368  -3.15  -2.55
iter:   6 12:45:55  -117.533613c -3.87  -2.85
iter:   7 12:46:54  -117.496681c -4.25  -2.86
iter:   8 12:47:51  -117.494443c -4.42  -3.10
iter:   9 12:48:48  -117.489952c -4.60  -3.11
iter:  10 12:49:46  -117.485913c -4.83  -3.25
iter:  11 12:50:44  -117.485507c -5.39  -3.47
iter:  12 12:51:42  -117.484613c -5.26  -3.56
iter:  13 12:52:41  -117.484880c -5.73  -3.59
iter:  14 12:53:38  -117.484411c -6.02  -3.83
iter:  15 12:54:36  -117.484114c -6.04  -3.64
iter:  16 12:55:35  -117.483936c -6.06  -3.87
iter:  17 12:56:31  -117.483977c -6.52  -4.14c
iter:  18 12:57:28  -117.484166c -6.70  -4.30c
iter:  19 12:58:27  -117.483945c -7.17  -4.35c
iter:  20 12:59:24  -117.484163c -7.09  -4.34c
iter:  21 13:00:18  -117.484050c -7.37  -4.46c
iter:  22 13:01:09  -117.484050c -7.63c -4.58c

Converged after 22 iterations.

Dipole moment: (-4.542920, 1.262449, 0.209933) |e|*Ang

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

Kinetic:       -195.287583
Potential:      +21.312584
External:        +0.000000
XC:             +60.710509
Entropy (-ST):   -2.250317
Local:           -3.094401
--------------------------
Free energy:   -118.609209
Extrapolated:  -117.484050

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28075    1.32704
  0   307     -0.26502    1.25510
  0   308     -0.24469    1.15791
  0   309     -0.20406    0.95610

  1   306     -0.25472    1.20635
  1   307     -0.22791    1.07518
  1   308     -0.21272    0.99940
  1   309     -0.19213    0.89678


Fermi level: -0.21285

No gap

Forces in eV/Ang:
  0 Pd   -0.00102   -0.00354   -0.00209
  1 Pd    0.01671    0.00130   -0.01084
  2 Pd   -0.02577   -0.01514    0.00958
  3 Pd    0.01621   -0.00103   -0.01174
  4 Pd   -0.02371    0.01785    0.00196
  5 Pd    0.01184   -0.01878   -0.01666
  6 Au   -0.00548   -0.05692   -0.00281
  7 Pd   -0.03137    0.01644   -0.07857
  8 Pd   -0.05939   -0.00680    0.04650
  9 Pd    0.00409   -0.06514   -0.02118
 10 Pd    0.00182    0.02680    0.01669
 11 Pd   -0.02209   -0.00193    0.01378
 12 Au    0.02230   -0.02458    0.01992
 13 Pd   -0.02894    0.02288    0.04096
 14 Pd    0.00377    0.01933   -0.01850
 15 Pd   -0.02228    0.00363   -0.00945
 16 Au   -0.02540    0.03751    0.02696
 17 Pd    0.00231   -0.00716    0.10583
 18 Pd   -0.06456    0.01088    0.00520
 19 Pd   -0.00938    0.06220   -0.00765
 20 Pd    0.00346    0.00185    0.03231
 21 Au    0.00350    0.01039   -0.04291
 22 Au   -0.01339   -0.00748   -0.05267
 23 Au    0.02616   -0.03391   -0.03099
 24 Au   -0.02535    0.03048   -0.03697
 25 Au    0.02631    0.01163    0.00049
 26 Pd   -0.00414   -0.03977    0.00554
 27 Pd    0.00961   -0.01960   -0.01810
 28 Pd    0.03316   -0.00282   -0.01123
 29 Pd    0.07246    0.01114    0.06844
 30 Pd   -0.01092   -0.06564    0.06803
 31 Pd   -0.00339   -0.01536   -0.01834
 32 Pd    0.00363    0.00084   -0.00549
 33 Pd    0.01025    0.03096   -0.00252
 34 Pd    0.00806   -0.01452   -0.01334
 35 Pd    0.01289   -0.02491   -0.02047
 36 Pd   -0.00140    0.03149   -0.00959
 37 Pd    0.02637    0.01223   -0.03431
 38 Pd   -0.01150    0.01356   -0.06297
 39 Pd    0.06697   -0.00462   -0.02382
 40 Pd    0.00854    0.06223    0.05564

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.024161    0.012442    9.974917    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960700    2.023957    9.997176    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999636    2.014228   12.001326    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983574    0.000316   11.994605    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007976    0.010001   14.037276    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.982515    2.027075   14.035065    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990617    2.009354   16.061582    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004673   -0.000399   16.079806    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980147    0.000314   18.055013    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.018954    1.962512   18.049022    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.009655    4.004278    9.997328    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.999278    5.992090    9.992207    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.000773    6.004668   11.993821    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992832    4.014073   12.002054    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990459    3.995985   14.012258    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.005681    5.990584   14.025992    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.993092    6.010767   16.050350    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.017781    4.012135   16.065309    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.940328    4.013329   18.061201    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.014417    6.059596   18.049087    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.005234    4.010952   19.771685    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.959966   -0.031375    9.859032    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.013403    2.045513    9.855746    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.984309    2.034556   11.979590    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.996823   -0.002380   11.977688    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.982993   -0.010125   14.047294    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.989141    2.034216   14.036618    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998262    2.016985   16.045697    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.978099    0.000554   16.046265    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.008383    0.002906   18.007054    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.954299    2.002298   18.026512    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.983875    4.041851    9.986969    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970986    5.975670    9.982587    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.990814    5.994086   11.995153    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981590    4.014136   12.004425    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.993580    4.022911   14.049677    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.971676    5.982027   14.048139    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997734    6.007756   16.061139    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.956431    4.009376   16.066817    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.044065    4.008087   18.041467    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.956226    6.020561   18.025978    ( 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 13:02:37  -118.008289  -2.71
iter:   2 13:03:37  -125.323914  -2.22  -2.36
iter:   3 13:04:38  -117.781600  -2.65  -1.82
iter:   4 13:05:40  -117.509350  -3.32  -2.53
iter:   5 13:06:41  -117.503598c -4.36  -3.17
iter:   6 13:07:42  -117.504166c -4.68  -3.25
iter:   7 13:08:42  -117.498874c -5.02  -3.25
iter:   8 13:09:41  -117.499033c -5.21  -3.49
iter:   9 13:10:42  -117.497473c -5.51  -3.57
iter:  10 13:11:44  -117.497827c -5.98  -3.69
iter:  11 13:12:42  -117.497519c -5.75  -3.79
iter:  12 13:13:41  -117.497519c -6.16  -3.93
iter:  13 13:14:42  -117.497482c -6.15  -4.02c
iter:  14 13:15:38  -117.497212c -6.76  -4.30c
iter:  15 13:16:39  -117.497560c -6.66  -4.15c
iter:  16 13:17:39  -117.497270c -7.16  -4.31c
iter:  17 13:18:37  -117.497325c -7.24  -4.45c
iter:  18 13:19:37  -117.497297c -7.54c -4.64c

Converged after 18 iterations.

Dipole moment: (-4.278528, 0.748570, 0.205290) |e|*Ang

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

Kinetic:       -197.594919
Potential:      +23.259514
External:        +0.000000
XC:             +61.057489
Entropy (-ST):   -2.246901
Local:           -3.095930
--------------------------
Free energy:   -118.620747
Extrapolated:  -117.497297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28447    1.32283
  0   307     -0.26974    1.25538
  0   308     -0.25112    1.16647
  0   309     -0.20731    0.94906

  1   306     -0.26072    1.21277
  1   307     -0.23317    1.07817
  1   308     -0.21654    0.99516
  1   309     -0.19605    0.89310


Fermi level: -0.21751

No gap

Forces in eV/Ang:
  0 Pd   -0.00335   -0.00325    0.00192
  1 Pd    0.00082    0.00808    0.00166
  2 Pd    0.00624    0.00110   -0.00919
  3 Pd   -0.00559    0.00087   -0.00842
  4 Pd   -0.01807    0.00259   -0.03890
  5 Pd   -0.00368    0.00979   -0.01677
  6 Au   -0.01440    0.00238    0.00033
  7 Pd    0.01168   -0.00470   -0.02959
  8 Pd   -0.03186    0.00164    0.04291
  9 Pd    0.00040   -0.01127    0.01598
 10 Pd   -0.00347    0.00465    0.02137
 11 Pd   -0.00584    0.00364    0.01960
 12 Au    0.00253   -0.00138    0.00872
 13 Pd    0.00357   -0.00598    0.01043
 14 Pd    0.00570   -0.00728    0.01765
 15 Pd   -0.00056   -0.00494    0.01164
 16 Au   -0.01555    0.01065    0.00057
 17 Pd   -0.00313   -0.00224    0.03573
 18 Pd   -0.01643   -0.00732    0.02379
 19 Pd    0.00781    0.01903    0.01383
 20 Pd    0.00114   -0.00181    0.00338
 21 Au   -0.00545   -0.01059   -0.02889
 22 Au    0.01000    0.00354   -0.03239
 23 Au   -0.01219    0.01330   -0.00493
 24 Au    0.01157   -0.00917   -0.01911
 25 Au    0.01391   -0.00052   -0.01151
 26 Pd    0.00592   -0.01261   -0.00700
 27 Pd    0.01933   -0.01556    0.00934
 28 Pd   -0.00739   -0.00166    0.00632
 29 Pd    0.02842   -0.00239    0.02466
 30 Pd    0.00724   -0.03404    0.03331
 31 Pd   -0.01039   -0.00255    0.00215
 32 Pd    0.00398    0.00642   -0.00324
 33 Pd   -0.00019   -0.00671   -0.01270
 34 Pd    0.00002   -0.00075   -0.00614
 35 Pd   -0.00807   -0.00672   -0.01677
 36 Pd    0.00253    0.01704   -0.03201
 37 Pd    0.01272    0.01196   -0.00519
 38 Pd    0.00525   -0.00390   -0.03405
 39 Pd    0.00825    0.00346    0.00166
 40 Pd   -0.00003    0.03687    0.03784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.024983    0.012210    9.973765    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960551    2.026129    9.996281    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998004    2.013322   11.999917    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985045    0.000647   11.992709    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005086    0.010397   14.033625    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.982961    2.028353   14.034101    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988670    2.008998   16.064759    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005245   -0.000733   16.076024    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.972909    0.000172   18.065379    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.020347    1.954275   18.050930    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.010288    4.005628    9.999323    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.997784    5.991195    9.993622    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.000188    6.005694   11.996018    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993576    4.013143   12.005337    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991137    3.995254   14.016477    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.005026    5.989617   14.029329    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.990942    6.012378   16.053328    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.016945    4.011718   16.078136    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.930794    4.012952   18.064796    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.015858    6.068901   18.051041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.006567    4.010754   19.761374    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.958651   -0.032381    9.847613    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.014217    2.046584    9.842966    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.985399    2.033325   11.974559    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.995792   -0.001220   11.970561    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.985647   -0.009435   14.045595    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.989362    2.031400   14.036581    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000793    2.014183   16.047054    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.978782    0.000336   16.047207    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.015658    0.003203   18.013474    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953521    1.995026   18.034913    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.981600    4.041671    9.985116    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.971370    5.974934    9.981201    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.991664    5.995787   11.993220    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981337    4.012190   12.002362    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992496    4.020764   14.048277    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.972344    5.985163   14.044801    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999607    6.010189   16.061420    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.957266    4.008898   16.063143    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.052115    4.008116   18.041894    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.955440    6.028223   18.034659    ( 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 13:21:07  -117.618193  -3.02
iter:   2 13:22:05  -117.595795  -3.22  -2.66
iter:   3 13:23:03  -117.515427c -3.90  -2.76
iter:   4 13:24:14  -117.541691c -4.38  -3.14
iter:   5 13:25:12  -117.504550c -4.75  -2.85
iter:   6 13:26:11  -117.503138c -5.25  -3.48
iter:   7 13:27:12  -117.502004c -5.23  -3.63
iter:   8 13:28:09  -117.501852c -5.66  -3.79
iter:   9 13:29:01  -117.502194c -5.92  -3.89
iter:  10 13:29:59  -117.501871c -6.08  -4.01c
iter:  11 13:30:56  -117.502746c -6.20  -3.97
iter:  12 13:31:52  -117.502260c -6.67  -4.04c
iter:  13 13:32:53  -117.502192c -6.68  -4.30c
iter:  14 13:33:52  -117.502071c -6.89  -4.44c
iter:  15 13:34:48  -117.501956c -7.06  -4.60c
iter:  16 13:35:48  -117.501983c -7.71c -4.83c

Converged after 16 iterations.

Dipole moment: (-4.081432, 0.706606, 0.202398) |e|*Ang

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

Kinetic:       -199.339529
Potential:      +24.731578
External:        +0.000000
XC:             +61.337599
Entropy (-ST):   -2.244765
Local:           -3.109248
--------------------------
Free energy:   -118.624365
Extrapolated:  -117.501983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28725    1.32021
  0   307     -0.27330    1.25627
  0   308     -0.25599    1.17380
  0   309     -0.20963    0.94385

  1   306     -0.26525    1.21832
  1   307     -0.23671    1.07902
  1   308     -0.21717    0.98150
  1   309     -0.19898    0.89097


Fermi level: -0.22087

No gap

Forces in eV/Ang:
  0 Pd    0.00013   -0.00182   -0.00351
  1 Pd   -0.00333    0.00234   -0.00048
  2 Pd    0.00888    0.00998   -0.01065
  3 Pd   -0.00325    0.00042   -0.00593
  4 Pd   -0.00031    0.00928   -0.01372
  5 Pd   -0.00769   -0.00030    0.00379
  6 Au    0.00479   -0.01300    0.00314
  7 Pd   -0.00106    0.00462   -0.00300
  8 Pd   -0.00116    0.00367    0.01153
  9 Pd   -0.00348   -0.00143    0.00677
 10 Pd   -0.00495    0.00126    0.01771
 11 Pd   -0.00282    0.00450    0.01694
 12 Au    0.00970   -0.01530    0.00235
 13 Pd   -0.00396    0.00398    0.00317
 14 Pd    0.00221   -0.00338    0.00429
 15 Pd    0.00725   -0.00297    0.00749
 16 Au   -0.00678    0.00876    0.00707
 17 Pd    0.00565   -0.00060    0.00736
 18 Pd    0.00006   -0.00121    0.01525
 19 Pd    0.00201   -0.00004    0.00688
 20 Pd   -0.00079    0.00072    0.01577
 21 Au   -0.00621   -0.00885   -0.00669
 22 Au    0.00886    0.00442   -0.00614
 23 Au   -0.00687    0.01030   -0.00083
 24 Au    0.00420   -0.00199   -0.01981
 25 Au   -0.00366   -0.00276   -0.01608
 26 Pd    0.00525    0.00025   -0.01757
 27 Pd    0.00641    0.00101    0.01092
 28 Pd   -0.00146   -0.00317   -0.00286
 29 Pd   -0.00516   -0.00403    0.00922
 30 Pd    0.01093   -0.00255    0.01332
 31 Pd   -0.00404    0.00215    0.00372
 32 Pd    0.00280    0.00209   -0.00635
 33 Pd   -0.00781   -0.01416   -0.00983
 34 Pd    0.00085    0.00089   -0.00189
 35 Pd   -0.00194    0.00614    0.00385
 36 Pd   -0.00436   -0.00540   -0.01833
 37 Pd    0.01302   -0.00762   -0.00185
 38 Pd   -0.00818    0.00704   -0.00309
 39 Pd   -0.00152    0.00491   -0.00605
 40 Pd    0.00280    0.00241    0.01292

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.257    26.257   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    114.593   114.593   1.4% ||
Hamiltonian:                                20.865     0.102   0.0% |
 Atomic:                                     7.909     6.992   0.1% |
  XC Correction:                             0.917     0.917   0.0% |
 Calculate atomic Hamiltonians:              8.739     8.739   0.1% |
 Communicate:                                0.019     0.019   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 4.036     4.036   0.0% |
LCAO initialization:                        85.150     0.395   0.0% |
 LCAO eigensolver:                           6.441     0.002   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.279     0.279   0.0% |
  Potential matrix:                          6.057     6.057   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              76.807    76.807   0.9% |
 Set positions (LCAO WFS):                   1.507     0.308   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.859     0.859   0.0% |
  ST tci:                                    0.259     0.259   0.0% |
  mktci:                                     0.079     0.079   0.0% |
PWDescriptor:                                0.870     0.870   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                                8157.014   462.490   5.5% |-|
 Davidson:                                6665.232  1247.549  14.8% |-----|
  Apply H:                                 699.433   682.385   8.1% |--|
   HMM T:                                   17.047    17.047   0.2% |
  Subspace diag:                          1120.063     0.051   0.0% |
   calc_h_matrix:                          821.249   159.696   1.9% ||
    Apply H:                               661.553   644.971   7.6% |--|
     HMM T:                                 16.582    16.582   0.2% |
   diagonalize:                             27.472    27.472   0.3% |
   rotate_psi:                             271.291   271.291   3.2% ||
  calc. matrices:                         2325.365   973.132  11.5% |----|
   Apply H:                               1352.233  1318.926  15.6% |-----|
    HMM T:                                  33.307    33.307   0.4% |
  diagonalize:                             747.112   747.112   8.8% |---|
  rotate_psi:                              525.710   525.710   6.2% |-|
 Density:                                  640.570     0.011   0.0% |
  Atomic density matrices:                   2.252     2.252   0.0% |
  Mix:                                     251.187   251.187   3.0% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          386.991   386.980   4.6% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              363.308     2.335   0.0% |
  Atomic:                                   70.772    50.603   0.6% |
   XC Correction:                           20.169    20.169   0.2% |
  Calculate atomic Hamiltonians:           198.933   198.933   2.4% ||
  Communicate:                               0.048     0.048   0.0% |
  Poisson:                                   1.433     1.433   0.0% |
  XC 3D grid:                               89.787    89.787   1.1% |
 Orthonormalize:                            25.413     0.004   0.0% |
  calc_s_matrix:                             3.517     3.517   0.0% |
  inverse-cholesky:                          0.471     0.471   0.0% |
  projections:                              14.674    14.674   0.2% |
  rotate_psi_s:                              6.746     6.746   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      40.665    40.665   0.5% |
-------------------------------------------------------------------
Total:                                              8445.465 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:36:07 2023
