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

User:   lacmarco@node438.cluster
Date:   Mon Mar 27 11:14:47 2023
Arch:   x86_64
Pid:    37520
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: 183.54 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        |  
 |    |Au        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuAu      PdAu      |  
 |    |Pd Au     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:17:26  -152.262866
iter:   2 11:18:25  -144.455987  -1.28  -1.21
iter:   3 11:19:29  -154.830022  -1.47  -1.26
iter:   4 11:20:35  -138.745115  -1.43  -1.22
iter:   5 11:21:43  -128.752575  -0.59  -1.31
iter:   6 11:22:50  -123.094921  -1.61  -1.69
iter:   7 11:24:00  -119.646011  -2.08  -1.81
iter:   8 11:25:09  -118.211795  -2.11  -1.86
iter:   9 11:26:18  -118.003260  -2.17  -1.98
iter:  10 11:27:25  -118.681202  -2.73  -2.16
iter:  11 11:28:31  -117.935477  -3.08  -2.12
iter:  12 11:29:37  -117.800715  -3.47  -2.24
iter:  13 11:30:44  -117.678927c -3.01  -2.31
iter:  14 11:31:50  -117.494998c -3.08  -2.38
iter:  15 11:32:56  -117.477022c -3.75  -2.65
iter:  16 11:34:03  -117.638890c -3.69  -2.72
iter:  17 11:35:08  -117.465061c -4.02  -2.51
iter:  18 11:36:15  -117.439610c -3.81  -2.83
iter:  19 11:37:21  -117.437714c -4.37  -3.22
iter:  20 11:38:26  -117.437645c -4.99  -3.30
iter:  21 11:39:33  -117.437142c -5.32  -3.34
iter:  22 11:40:38  -117.436801c -5.32  -3.36
iter:  23 11:41:45  -117.439241c -5.19  -3.49
iter:  24 11:42:50  -117.436929c -5.80  -3.44
iter:  25 11:43:56  -117.436703c -6.08  -3.85
iter:  26 11:45:02  -117.436455c -6.09  -3.96
iter:  27 11:46:08  -117.436339c -6.28  -4.07c
iter:  28 11:47:15  -117.436432c -6.57  -4.17c
iter:  29 11:48:21  -117.436294c -6.97  -4.26c
iter:  30 11:49:26  -117.436384c -7.12  -4.19c
iter:  31 11:50:32  -117.436417c -7.13  -4.36c
iter:  32 11:51:37  -117.436446c -7.35  -4.41c
iter:  33 11:52:44  -117.436487c -7.61c -4.46c

Converged after 33 iterations.

Dipole moment: (-5.215908, -0.070878, 0.201055) |e|*Ang

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

Kinetic:       -184.554895
Potential:      +11.886849
External:        +0.000000
XC:             +59.467517
Entropy (-ST):   -2.297659
Local:           -3.087128
--------------------------
Free energy:   -118.585317
Extrapolated:  -117.436487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26950    1.35940
  0   307     -0.23467    1.19932
  0   308     -0.21731    1.11474
  0   309     -0.19195    0.98842

  1   306     -0.22032    1.12956
  1   307     -0.21630    1.10972
  1   308     -0.21048    1.08092
  1   309     -0.18015    0.92954


Fermi level: -0.19426

No gap

Forces in eV/Ang:
  0 Pd    0.03131   -0.22047   -0.11070
  1 Au    0.18140   -0.00152   -0.49597
  2 Au    0.11398    0.16219   -0.12206
  3 Pd    0.11821   -0.27216   -0.19422
  4 Au    0.17420   -0.17162    0.35994
  5 Pd    0.13390    0.29621    0.16052
  6 Pd   -0.04128    0.08311    0.19114
  7 Pd    0.00066    0.12651    0.29682
  8 Pd   -0.00154    0.20777   -0.12123
  9 Pd    0.00299    0.02864    0.05748
 10 Pd    0.03800    0.21067   -0.06061
 11 Pd   -0.00923   -0.00624    0.25002
 12 Pd    0.22935   -0.10774   -0.19465
 13 Pd    0.11298    0.26973    0.01856
 14 Pd    0.16532    0.12828    0.26482
 15 Pd   -0.00278   -0.30353   -0.03452
 16 Pd   -0.02822   -0.07897   -0.09901
 17 Pd   -0.00212   -0.16125   -0.15003
 18 Pd    0.01027   -0.21367    0.10389
 19 Au   -0.00121    0.09572    0.59622
 20 Pd    0.00123   -0.06361   -1.03611
 21 Pd   -0.03065   -0.08418    0.02106
 22 Pd   -0.12697    0.00045   -0.16509
 23 Pd   -0.07381    0.10759   -0.08658
 24 Au   -0.17724   -0.17079   -0.49306
 25 Au   -0.17357    0.00239    0.16760
 26 Pd   -0.12147    0.28114    0.44052
 27 Pd    0.03654    0.07548    0.16546
 28 Pd    0.00006    0.14960    0.21855
 29 Pd    0.00464    0.21555   -0.11360
 30 Pd   -0.00327    0.02316   -0.24820
 31 Pd   -0.03611    0.08369    0.06811
 32 Pd    0.00381   -0.00109   -0.02772
 33 Pd   -0.20993   -0.11085   -0.18340
 34 Au   -0.16956    0.17358   -0.11813
 35 Pd   -0.16388   -0.00559    0.11905
 36 Pd   -0.00082   -0.28913    0.21574
 37 Pd    0.02874   -0.08260   -0.11330
 38 Pd    0.00280   -0.16351    0.07528
 39 Pd   -0.00938   -0.21684    0.10862
 40 Au    0.00354    0.00518    0.29539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991341   -0.022047    9.988930    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.011797    2.005296    9.950403    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999607    2.021666   11.993241    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005478   -0.027216   11.986026    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005629   -0.017162   14.046889    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007047    2.035069   14.026947    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984082    2.013759   16.035456    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993723    0.012651   16.046025    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988056    0.020777   18.009667    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993956    2.008311   18.027538    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.992010    4.031962    9.993939    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992735    6.015719   10.025002    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011144    6.005569   11.985982    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004955    4.037868   12.007304    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004741    4.023723   14.037377    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993379    5.985990   14.007443    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985388    6.008446   16.006442    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993445    3.994770   16.001340    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989236    3.989528   18.032180    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993537    6.025915   18.081413    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993780    4.004534   19.923627    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.996039   -0.008418   10.002106    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.970065    2.005493    9.983491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991724    2.016207   11.996789    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.965038   -0.017079   11.956141    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981748    0.000239   14.027655    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.970615    2.033562   14.054947    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002759    2.012996   16.032889    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982768    0.014960   16.038198    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999569    0.021555   18.010431    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982435    2.007763   17.996970    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.995494    4.019264   10.006811    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983143    6.016234    9.997228    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.978112    6.005258   11.987107    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.965806    4.028254   11.993635    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.982716    4.010336   14.022800    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982680    5.987430   14.032469    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001979    6.008082   16.005013    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983041    3.994545   16.023871    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.998167    3.989211   18.032653    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983116    6.016861   18.051329    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:54:21  -127.127966  -1.41
iter:   2 11:55:28  -184.990532  -0.97  -1.74
iter:   3 11:56:36  -124.777248  -1.59  -1.30
iter:   4 11:57:43  -119.132028  -2.05  -1.90
iter:   5 11:58:50  -118.137124  -2.62  -2.20
iter:   6 11:59:57  -118.035782  -3.28  -2.39
iter:   7 12:01:05  -117.779394  -2.97  -2.40
iter:   8 12:02:12  -117.740585c -3.93  -2.66
iter:   9 12:03:18  -117.710660c -3.77  -2.73
iter:  10 12:04:27  -117.700700c -3.87  -2.84
iter:  11 12:05:34  -117.696813c -4.38  -3.00
iter:  12 12:06:43  -117.702753c -4.54  -3.09
iter:  13 12:07:51  -117.708243c -4.63  -3.03
iter:  14 12:08:58  -117.693540c -4.47  -3.03
iter:  15 12:10:05  -117.694318c -4.93  -3.39
iter:  16 12:11:12  -117.693680c -5.52  -3.42
iter:  17 12:12:18  -117.692858c -5.25  -3.54
iter:  18 12:13:26  -117.692576c -5.41  -3.78
iter:  19 12:14:34  -117.692296c -6.00  -3.93
iter:  20 12:15:41  -117.692806c -6.30  -4.05c
iter:  21 12:16:50  -117.692232c -6.43  -3.91
iter:  22 12:17:56  -117.692322c -6.38  -4.18c
iter:  23 12:19:04  -117.692306c -6.97  -4.35c
iter:  24 12:20:33  -117.692306c -7.14  -4.43c
iter:  25 12:21:42  -117.692318c -7.07  -4.45c
iter:  26 12:22:51  -117.692293c -7.21  -4.65c
iter:  27 12:23:55  -117.692423c -7.40c -4.67c

Converged after 27 iterations.

Dipole moment: (-6.431609, 0.907360, 0.193873) |e|*Ang

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

Kinetic:       -192.290148
Potential:      +18.719631
External:        +0.000000
XC:             +60.116882
Entropy (-ST):   -2.308752
Local:           -3.084412
--------------------------
Free energy:   -118.846799
Extrapolated:  -117.692423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26674    1.32318
  0   307     -0.24015    1.19956
  0   308     -0.22159    1.10902
  0   309     -0.19814    0.99222

  1   306     -0.22892    1.14508
  1   307     -0.22026    1.10243
  1   308     -0.20433    1.02316
  1   309     -0.18793    0.94122


Fermi level: -0.19970

No gap

Forces in eV/Ang:
  0 Pd    0.06493   -0.06411   -0.08152
  1 Au    0.04416    0.01142   -0.26134
  2 Au    0.01967   -0.04793    0.02831
  3 Pd   -0.03023    0.07103   -0.00370
  4 Au   -0.03432    0.07469   -0.11433
  5 Pd   -0.01762    0.00308   -0.02393
  6 Pd    0.03900    0.03325    0.03561
  7 Pd    0.02745   -0.02118    0.20736
  8 Pd   -0.00380    0.07955   -0.03328
  9 Pd    0.00597   -0.08457   -0.00325
 10 Pd    0.03789    0.07335   -0.07100
 11 Pd    0.00634   -0.02464   -0.02204
 12 Pd   -0.03491    0.01363    0.04754
 13 Pd    0.00582   -0.07451   -0.07137
 14 Pd   -0.01969   -0.02964    0.00191
 15 Pd    0.03300   -0.03095    0.06502
 16 Pd    0.04135   -0.07349    0.21581
 17 Pd    0.01324    0.05885    0.18685
 18 Pd   -0.08756   -0.05575   -0.02843
 19 Au    0.00395    0.20638    0.11339
 20 Pd    0.00104   -0.13856   -0.46178
 21 Pd   -0.07999   -0.04478   -0.11276
 22 Pd   -0.04613    0.04951   -0.09521
 23 Pd   -0.04082   -0.00462    0.00457
 24 Au    0.06820    0.02238    0.17469
 25 Au    0.02268   -0.00225   -0.02378
 26 Pd    0.03354   -0.00634   -0.03402
 27 Pd   -0.04083    0.03024    0.07989
 28 Pd   -0.02466   -0.04409    0.05874
 29 Pd    0.00497    0.08454   -0.03154
 30 Pd   -0.00748    0.03592   -0.02803
 31 Pd   -0.04351    0.04285   -0.06858
 32 Pd   -0.00145   -0.05915   -0.14499
 33 Pd    0.00501    0.00988    0.04406
 34 Au    0.03148   -0.01719    0.05026
 35 Pd    0.00285   -0.00302    0.03352
 36 Pd   -0.02410    0.00105   -0.01175
 37 Pd   -0.04032   -0.05022    0.13767
 38 Pd   -0.01147    0.05649    0.18475
 39 Pd    0.08753   -0.05876   -0.02896
 40 Au   -0.00192   -0.02436    0.12690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999523   -0.034241    9.977106    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.020838    2.006583    9.909438    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.004355    2.019650   11.993863    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004551   -0.024918   11.981382    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005446   -0.012258   14.041494    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007919    2.041857   14.027668    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987692    2.019406   16.043721    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996910    0.012951   16.076429    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987584    0.034480   18.003190    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994711    1.999161   18.028410    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997213    4.045012    9.984419    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993267    6.012737   10.027884    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.012091    6.004805   11.987249    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.008081    4.035115   11.999461    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006056    4.023084   14.043348    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997131    5.975823   14.014206    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989553    5.998240   16.029228    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994929    3.998068   16.019672    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979342    3.978446   18.031151    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993967    6.051839   18.107460    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993927    3.987143   19.847774    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986132   -0.015420    9.989534    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.961978    2.011223    9.968906    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.985404    2.018009   11.995437    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.969069   -0.018202   11.965619    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.980600    0.000031   14.028547    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.971853    2.038933   14.060581    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998835    2.018129   16.045712    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.979920    0.013114   16.049731    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.000244    0.036004   18.004320    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981499    2.012416   17.988342    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.989683    4.026033   10.000365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983058    6.009376    9.979874    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.974133    6.003993   11.988216    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.965762    4.030036   11.996878    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.979488    4.009866   14.029258    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.979877    5.981274   14.035796    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997944    6.000486   16.018461    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981777    3.997521   16.046852    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008077    3.977714   18.031665    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982971    6.014159   18.072405    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:29:02  -125.706342  -1.89
iter:   2 12:30:08  -183.844439  -1.02  -1.78
iter:   3 12:31:17  -124.154559  -1.64  -1.32
iter:   4 12:32:26  -118.658023  -2.17  -1.95
iter:   5 12:33:36  -117.950086  -2.83  -2.40
iter:   6 12:34:46  -117.911707  -3.67  -2.63
iter:   7 12:35:55  -117.806759c -3.33  -2.67
iter:   8 12:37:04  -117.782614c -4.44  -2.82
iter:   9 12:38:13  -117.773110c -4.24  -2.95
iter:  10 12:39:23  -117.767677c -4.35  -3.09
iter:  11 12:40:33  -117.764221c -4.82  -3.22
iter:  12 12:41:44  -117.763646c -5.16  -3.37
iter:  13 12:42:54  -117.764421c -4.92  -3.47
iter:  14 12:44:04  -117.761995c -5.72  -3.31
iter:  15 12:45:14  -117.762031c -5.78  -3.64
iter:  16 12:46:24  -117.761874c -5.93  -3.67
iter:  17 12:47:34  -117.761876c -5.78  -3.82
iter:  18 12:48:43  -117.761584c -5.98  -3.93
iter:  19 12:49:52  -117.761686c -6.47  -4.09c
iter:  20 12:51:02  -117.761250c -6.16  -4.07c
iter:  21 12:52:12  -117.761344c -6.51  -3.84
iter:  22 12:53:22  -117.761300c -7.10  -4.45c
iter:  23 12:54:32  -117.761309c -7.29  -4.54c
iter:  24 12:55:41  -117.761342c -7.30  -4.62c
iter:  25 12:56:52  -117.761349c -7.74c -4.83c

Converged after 25 iterations.

Dipole moment: (-6.760496, 0.306491, 0.183808) |e|*Ang

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

Kinetic:       -194.941235
Potential:      +20.854416
External:        +0.000000
XC:             +60.562093
Entropy (-ST):   -2.308399
Local:           -3.082423
--------------------------
Free energy:   -118.915549
Extrapolated:  -117.761349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27102    1.31139
  0   307     -0.24523    1.19081
  0   308     -0.22947    1.11389
  0   309     -0.20537    0.99388

  1   306     -0.23535    1.14280
  1   307     -0.22588    1.09611
  1   308     -0.20351    0.98454
  1   309     -0.19617    0.94791


Fermi level: -0.20660

No gap

Forces in eV/Ang:
  0 Pd    0.01709   -0.00239   -0.02014
  1 Au   -0.02440    0.00802   -0.12181
  2 Au    0.01289   -0.00363   -0.12081
  3 Pd   -0.01823    0.08645   -0.00053
  4 Au    0.02249   -0.01581    0.05924
  5 Pd   -0.01522   -0.04586    0.02337
  6 Pd    0.02863   -0.01640   -0.07474
  7 Pd   -0.01153   -0.03424   -0.05131
  8 Pd   -0.06147    0.03584    0.03725
  9 Pd   -0.00403   -0.13426   -0.04556
 10 Pd    0.02010   -0.00841   -0.02000
 11 Pd    0.00994   -0.01369   -0.04746
 12 Pd   -0.04153    0.00730    0.05241
 13 Pd   -0.03430   -0.09876   -0.06129
 14 Pd   -0.02513   -0.01769    0.00442
 15 Pd   -0.01827    0.05747    0.06777
 16 Pd    0.01557    0.03144    0.09430
 17 Pd    0.00273    0.06280    0.15922
 18 Pd   -0.09619    0.00691   -0.03519
 19 Au    0.01203    0.17570    0.01716
 20 Pd    0.00007   -0.12608   -0.08582
 21 Pd    0.00047   -0.03263   -0.03143
 22 Pd   -0.00986    0.01214    0.01072
 23 Pd   -0.00634   -0.03079   -0.04556
 24 Au    0.00935    0.03134   -0.00870
 25 Au   -0.00932    0.00192    0.04391
 26 Pd    0.00718   -0.01440   -0.01211
 27 Pd   -0.02347   -0.00787   -0.07001
 28 Pd    0.00659   -0.07959   -0.03502
 29 Pd    0.06327    0.02440    0.05605
 30 Pd    0.00338   -0.01128    0.06101
 31 Pd   -0.00624    0.02464   -0.05052
 32 Pd   -0.01471   -0.00501   -0.04747
 33 Pd    0.05187    0.03528    0.02821
 34 Au    0.03632   -0.05034   -0.01883
 35 Pd    0.03461   -0.01695    0.03301
 36 Pd    0.00602    0.03165    0.04576
 37 Pd   -0.01152    0.01064    0.11570
 38 Pd   -0.00655    0.07150    0.03131
 39 Pd    0.09717    0.02366   -0.03625
 40 Au   -0.01154    0.02898    0.10431

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005115   -0.041081    9.969025    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.022510    2.008129    9.873272    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.008918    2.019969   11.976447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002856   -0.014887   11.977779    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.010106   -0.014273   14.051051    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007433    2.040879   14.032646    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992511    2.020003   16.038337    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996497    0.009593   16.083261    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979013    0.046306   18.004773    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994463    1.977809   18.023059    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002200    4.050595    9.977668    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994728    6.009730   10.024834    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.008952    6.004498   11.993003    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005610    4.023215   11.988438    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004679    4.021662   14.048634    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995972    5.977091   14.025570    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992915    5.998082   16.049395    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995819    4.006292   16.046597    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962738    3.973343   18.026969    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.995752    6.086099   18.124907    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994002    3.963045   19.798745    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.982318   -0.023207    9.980897    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.956497    2.014957    9.963516    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.981549    2.015486   11.987908    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.970116   -0.015961   11.963167    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.977261    0.000240   14.036455    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.972123    2.041590   14.065163    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.994562    2.019632   16.042379    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.979789    0.003014   16.051210    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.009163    0.046614   18.008672    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981590    2.012782   17.991178    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986386    4.032641    9.991790    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981057    6.006200    9.966854    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.977769    6.007291   11.990718    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.969086    4.025467   11.994359    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.981480    4.007330   14.037233    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.979677    5.980609   14.045296    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995186    5.998401   16.038031    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980452    4.006795   16.060157    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.024829    3.974715   18.027398    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.981378    6.017183   18.097075    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:58:38  -122.392935  -2.07
iter:   2 12:59:46  -162.922317  -1.27  -1.90
iter:   3 13:00:56  -122.137607  -1.90  -1.41
iter:   4 13:02:05  -118.192226  -2.36  -2.05
iter:   5 13:03:14  -117.885316  -3.14  -2.51
iter:   6 13:04:24  -117.852768  -3.61  -2.73
iter:   7 13:05:32  -117.813974c -4.04  -2.81
iter:   8 13:06:42  -117.808542c -4.47  -3.01
iter:   9 13:07:52  -117.803063c -4.43  -3.09
iter:  10 13:08:59  -117.800367c -4.95  -3.25
iter:  11 13:10:08  -117.799384c -5.34  -3.37
iter:  12 13:11:18  -117.807962c -4.88  -3.47
iter:  13 13:12:26  -117.797956c -5.20  -3.08
iter:  14 13:13:37  -117.797550c -5.71  -3.76
iter:  15 13:14:46  -117.797604c -6.01  -3.73
iter:  16 13:15:55  -117.797463c -6.16  -3.78
iter:  17 13:17:04  -117.797523c -6.06  -3.96
iter:  18 13:18:13  -117.797560c -6.23  -4.10c
iter:  19 13:19:22  -117.796963c -6.27  -4.15c
iter:  20 13:20:31  -117.797201c -6.69  -3.95
iter:  21 13:21:40  -117.797130c -7.26  -4.61c
iter:  22 13:22:49  -117.797159c -7.54c -4.65c

Converged after 22 iterations.

Dipole moment: (-6.721074, 0.108612, 0.173439) |e|*Ang

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

Kinetic:       -197.529530
Potential:      +22.924647
External:        +0.000000
XC:             +61.045972
Entropy (-ST):   -2.302396
Local:           -3.087050
--------------------------
Free energy:   -118.948357
Extrapolated:  -117.797159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28093    1.31800
  0   307     -0.25231    1.18422
  0   308     -0.24087    1.12841
  0   309     -0.21312    0.99037

  1   306     -0.24209    1.13439
  1   307     -0.23343    1.09166
  1   308     -0.20878    0.96867
  1   309     -0.20337    0.94171


Fermi level: -0.21504

No gap

Forces in eV/Ang:
  0 Pd   -0.00704    0.00110    0.00003
  1 Au   -0.01458   -0.00968   -0.05086
  2 Au   -0.00735   -0.03625   -0.05003
  3 Pd   -0.00596    0.02880    0.00124
  4 Au   -0.01874   -0.00067   -0.02044
  5 Pd   -0.02561    0.00433    0.00038
  6 Pd   -0.02178   -0.01179   -0.05084
  7 Pd    0.00256   -0.02377   -0.08747
  8 Pd   -0.07689    0.02067    0.05370
  9 Pd   -0.00164   -0.10283   -0.06836
 10 Pd   -0.00635   -0.00872   -0.02235
 11 Pd    0.00325    0.00510   -0.01131
 12 Pd   -0.01055    0.01119    0.03077
 13 Pd    0.00386   -0.01579    0.01238
 14 Pd    0.01045   -0.00609   -0.00144
 15 Pd    0.00243   -0.00132    0.00098
 16 Pd   -0.01265    0.03461    0.04627
 17 Pd   -0.00902    0.03724    0.07739
 18 Pd   -0.03439    0.02609   -0.01388
 19 Au    0.00318    0.03731    0.04385
 20 Pd   -0.00007   -0.04966    0.06351
 21 Pd    0.01450   -0.01338   -0.00439
 22 Pd   -0.00338   -0.00520    0.01141
 23 Pd   -0.00183   -0.02017   -0.04067
 24 Au    0.01396    0.02293   -0.00669
 25 Au    0.01744   -0.01831   -0.00884
 26 Pd    0.02136   -0.03825   -0.03956
 27 Pd    0.02182   -0.02314   -0.04764
 28 Pd    0.00252   -0.03066   -0.02349
 29 Pd    0.07632    0.01940    0.05971
 30 Pd    0.00369   -0.03529    0.03344
 31 Pd    0.01408    0.00962   -0.01732
 32 Pd   -0.00192    0.00814    0.01148
 33 Pd    0.01427   -0.00151    0.04175
 34 Au   -0.00346   -0.01084   -0.01392
 35 Pd   -0.00745    0.01834   -0.00897
 36 Pd    0.00259    0.02614    0.00642
 37 Pd    0.00837    0.04212    0.05704
 38 Pd    0.01089    0.02557   -0.04809
 39 Pd    0.03179    0.03017   -0.00388
 40 Au    0.00004    0.05696    0.07517

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.006629   -0.044626    9.965304    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.022470    2.007320    9.851189    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.009834    2.015047   11.965295    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.001732   -0.008757   11.976098    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.008900   -0.014491   14.050390    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004143    2.042756   14.034266    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991030    2.019444   16.031532    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997195    0.005795   16.077471    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966276    0.054217   18.011469    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994287    1.957357   18.012554    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003271    4.052887    9.971564    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995575    6.009315   10.023430    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.007327    6.005668   11.998415    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006216    4.018388   11.986542    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006307    4.020643   14.050997    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996549    5.975221   14.029220    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992463    6.001290   16.063467    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994975    4.013521   16.065852    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.952752    3.973837   18.024125    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.996667    6.103019   18.139792    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994033    3.948017   19.783693    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.982017   -0.028005    9.976583    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.953394    2.015897    9.961517    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.979384    2.012554   11.980155    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.972512   -0.012738   11.962025    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.978411   -0.002276   14.037517    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.975088    2.038181   14.062362    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996123    2.017623   16.037075    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.979716   -0.003563   16.050302    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.021936    0.054184   18.016913    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981989    2.008654   17.994815    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986701    4.036610    9.986631    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.980320    6.005643    9.962968    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.979647    6.007463   11.996896    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.969050    4.023476   11.992059    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.980150    4.009209   14.038965    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.979602    5.982679   14.049275    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995204    6.002555   16.052145    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981486    4.012601   16.059895    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.034494    3.976202   18.025938    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.980999    6.025431   18.116728    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 13:24:30  -118.454386  -2.60
iter:   2 13:25:38  -127.846013  -2.10  -2.31
iter:   3 13:27:37  -118.319214  -2.57  -1.76
iter:   4 13:28:46  -117.828275  -3.17  -2.45
iter:   5 13:29:51  -117.821386  -4.03  -3.09
iter:   6 13:30:58  -117.814927c -4.49  -3.19
iter:   7 13:32:04  -117.820114c -4.80  -3.36
iter:   8 13:33:09  -117.813277c -5.04  -3.27
iter:   9 13:34:16  -117.812704c -5.50  -3.61
iter:  10 13:35:22  -117.813287c -5.58  -3.71
iter:  11 13:36:26  -117.812223c -5.79  -3.76
iter:  12 13:37:31  -117.812465c -6.02  -3.83
iter:  13 13:38:34  -117.812390c -6.37  -4.07c
iter:  14 13:39:39  -117.812249c -6.48  -4.20c
iter:  15 13:40:40  -117.812326c -6.51  -4.38c
iter:  16 13:41:46  -117.812140c -7.07  -4.52c
iter:  17 13:42:49  -117.812242c -7.42c -4.58c

Converged after 17 iterations.

Dipole moment: (-6.474058, -0.028146, 0.167823) |e|*Ang

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

Kinetic:       -199.918686
Potential:      +24.905461
External:        +0.000000
XC:             +61.436717
Entropy (-ST):   -2.295756
Local:           -3.087856
--------------------------
Free energy:   -118.960120
Extrapolated:  -117.812242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28857    1.33002
  0   307     -0.25757    1.18565
  0   308     -0.24764    1.13732
  0   309     -0.21622    0.98109

  1   306     -0.24646    1.13153
  1   307     -0.23762    1.08786
  1   308     -0.21458    0.97289
  1   309     -0.20569    0.92857


Fermi level: -0.22000

No gap

Forces in eV/Ang:
  0 Pd   -0.01096   -0.00611   -0.00202
  1 Au   -0.00672   -0.00411   -0.00102
  2 Au    0.00623    0.01710   -0.02296
  3 Pd    0.01161   -0.00994   -0.00241
  4 Au   -0.00297   -0.01861   -0.01650
  5 Pd    0.00071    0.01421   -0.00257
  6 Pd   -0.02839   -0.01093   -0.00621
  7 Pd   -0.00543   -0.03049   -0.04166
  8 Pd   -0.02586    0.00582    0.03267
  9 Pd   -0.00219   -0.01090   -0.03395
 10 Pd   -0.00762   -0.00710    0.00412
 11 Pd    0.00123    0.00623    0.01782
 12 Pd    0.00770   -0.01218   -0.00232
 13 Pd   -0.00380    0.00264    0.00393
 14 Pd    0.00803    0.00874   -0.00967
 15 Pd   -0.00783   -0.00368   -0.00146
 16 Pd   -0.01118    0.03598   -0.00048
 17 Pd    0.00139    0.00747    0.01855
 18 Pd    0.01160    0.00975    0.01067
 19 Au   -0.00201   -0.00562    0.04152
 20 Pd   -0.00289   -0.03136    0.05084
 21 Pd    0.01504   -0.01102    0.01268
 22 Pd    0.00024   -0.00730   -0.00215
 23 Pd   -0.00851   -0.00154   -0.01554
 24 Au   -0.01481   -0.00955   -0.02032
 25 Au    0.00563   -0.00159   -0.03059
 26 Pd   -0.00362   -0.00576   -0.03892
 27 Pd    0.03011   -0.00284   -0.02498
 28 Pd    0.00502    0.00229   -0.01693
 29 Pd    0.02732    0.00749    0.03750
 30 Pd    0.00255    0.00018    0.00092
 31 Pd    0.00622    0.00326    0.00347
 32 Pd    0.00181    0.01278    0.03649
 33 Pd   -0.00098   -0.00333    0.00690
 34 Au    0.00334   -0.00128    0.00546
 35 Pd   -0.00499    0.00302    0.00338
 36 Pd    0.00837   -0.00159   -0.01161
 37 Pd    0.01320    0.02841    0.01730
 38 Pd   -0.00230    0.00022   -0.04027
 39 Pd   -0.00865    0.00803    0.00675
 40 Au    0.00254    0.02800    0.03958

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005928   -0.046408    9.963836    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.021739    2.006767    9.845260    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.010990    2.016197   11.960038    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002797   -0.008208   11.975474    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.008248   -0.016600   14.047787    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003534    2.044708   14.034182    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987476    2.018049   16.029470    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996704    0.000913   16.072123    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.960522    0.056929   18.016786    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993988    1.951448   18.006194    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002788    4.052744    9.970586    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995961    6.009838   10.025166    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.007659    6.004377   11.999527    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005679    4.017008   11.985995    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.007374    4.021358   14.050170    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995723    5.974537   14.030364    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991264    6.006212   16.067450    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995116    4.016325   16.073310    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.951630    3.974869   18.024713    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.996638    6.107180   18.148410    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993668    3.940013   19.784580    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.983446   -0.030660    9.976701    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.952587    2.015459    9.960384    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.977641    2.011703   11.976670    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.971409   -0.013182   11.960162    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.979401   -0.002888   14.033801    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.975320    2.036795   14.056606    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999930    2.017080   16.033096    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.980245   -0.004991   16.048136    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.027904    0.057029   18.023217    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982358    2.008180   17.995650    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987261    4.038066    9.985581    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.980351    6.006835    9.965975    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.980108    6.007294   11.999183    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.969850    4.022634   11.992598    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.979475    4.009793   14.040071    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.980569    5.982952   14.048586    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996625    6.006668   16.058094    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981247    4.014265   16.055894    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.035955    3.977238   18.026226    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.981197    6.030406   18.126375    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 13:46:04  -118.025395  -3.24
iter:   2 13:47:13  -123.106072  -2.45  -2.50
iter:   3 13:48:20  -118.005148  -2.92  -1.90
iter:   4 13:49:29  -117.827421  -3.67  -2.63
iter:   5 13:50:36  -117.818034c -4.37  -3.26
iter:   6 13:51:45  -117.817855c -5.25  -3.42
iter:   7 13:52:53  -117.816992c -5.47  -3.70
iter:   8 13:54:00  -117.816904c -5.67  -3.81
iter:   9 13:55:06  -117.816704c -6.24  -4.01c
iter:  10 13:56:12  -117.816956c -6.29  -4.04c
iter:  11 13:57:19  -117.816930c -6.40  -4.17c
iter:  12 13:58:26  -117.816478c -6.44  -4.23c
iter:  13 13:59:32  -117.816888c -6.74  -3.95
iter:  14 14:00:39  -117.816743c -7.09  -4.35c
iter:  15 14:01:45  -117.816701c -7.23  -4.64c
iter:  16 14:02:51  -117.816633c -7.63c -4.72c

Converged after 16 iterations.

Dipole moment: (-6.338326, 0.335352, 0.166893) |e|*Ang

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

Kinetic:       -200.825133
Potential:      +25.652657
External:        +0.000000
XC:             +61.592030
Entropy (-ST):   -2.293257
Local:           -3.089558
--------------------------
Free energy:   -118.963261
Extrapolated:  -117.816633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29140    1.33598
  0   307     -0.25928    1.18677
  0   308     -0.24990    1.14110
  0   309     -0.21711    0.97810

  1   306     -0.24794    1.13149
  1   307     -0.23882    1.08644
  1   308     -0.21648    0.97499
  1   309     -0.20628    0.92413


Fermi level: -0.22149

No gap

Forces in eV/Ang:
  0 Pd   -0.00409   -0.00310   -0.00030
  1 Au    0.00351   -0.00514    0.00585
  2 Au    0.00796   -0.00313   -0.00316
  3 Pd   -0.00090   -0.00861   -0.00656
  4 Au    0.00176    0.00316   -0.02313
  5 Pd    0.00141    0.00202    0.00271
  6 Pd   -0.00898   -0.00467   -0.00379
  7 Pd    0.00332   -0.00393    0.00421
  8 Pd    0.00187   -0.00576    0.01518
  9 Pd    0.00253    0.01260   -0.01777
 10 Pd   -0.00274    0.00152   -0.00306
 11 Pd   -0.00004    0.00069    0.01248
 12 Pd    0.01190   -0.00609   -0.01574
 13 Pd    0.00769    0.01197    0.00041
 14 Pd    0.00866    0.00817    0.00926
 15 Pd    0.00363   -0.00873   -0.00219
 16 Pd   -0.01145    0.00101   -0.00521
 17 Pd   -0.00255    0.00057   -0.01847
 18 Pd    0.00523    0.00989    0.00621
 19 Au   -0.00304   -0.00852    0.03317
 20 Pd   -0.00080   -0.02338    0.01359
 21 Pd    0.00021   -0.00118    0.00324
 22 Pd   -0.00110   -0.00539   -0.00856
 23 Pd   -0.00813    0.01039   -0.00874
 24 Au    0.00337   -0.00106   -0.01382
 25 Au   -0.00433    0.00064   -0.01230
 26 Pd   -0.00005   -0.00045   -0.01990
 27 Pd    0.00746   -0.00840   -0.00308
 28 Pd   -0.00190    0.00943   -0.00470
 29 Pd   -0.00174    0.00067    0.01080
 30 Pd   -0.00116    0.01744   -0.00804
 31 Pd   -0.00043   -0.00131    0.00680
 32 Pd    0.00318   -0.00059    0.02126
 33 Pd   -0.01072   -0.01647   -0.00584
 34 Au   -0.01021    0.00222   -0.00192
 35 Pd   -0.00843    0.00794    0.00172
 36 Pd    0.00023   -0.00552   -0.00845
 37 Pd    0.01224    0.00905   -0.00623
 38 Pd    0.00407    0.00762   -0.00431
 39 Pd   -0.00645    0.00316    0.00762
 40 Au    0.00447    0.00246    0.02207

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.004    26.004   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    116.114   116.114   1.1% |
Hamiltonian:                                16.141     0.122   0.0% |
 Atomic:                                     2.836     1.474   0.0% |
  XC Correction:                             1.362     1.362   0.0% |
 Calculate atomic Hamiltonians:              8.623     8.623   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 4.476     4.476   0.0% |
LCAO initialization:                        90.502     0.422   0.0% |
 LCAO eigensolver:                           6.605     0.001   0.0% |
  Calculate projections:                     0.053     0.053   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.317     0.317   0.0% |
  Potential matrix:                          6.157     6.157   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              81.595    81.595   0.8% |
 Set positions (LCAO WFS):                   1.880     0.412   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.962     0.962   0.0% |
  ST tci:                                    0.377     0.377   0.0% |
  mktci:                                     0.125     0.125   0.0% |
PWDescriptor:                                0.729     0.729   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                9558.274   123.124   1.2% |
 Davidson:                                8328.930  1739.721  17.2% |------|
  Apply H:                                 672.260   658.272   6.5% |--|
   HMM T:                                   13.988    13.988   0.1% |
  Subspace diag:                          1389.117     0.047   0.0% |
   calc_h_matrix:                          965.950   266.051   2.6% ||
    Apply H:                               699.899   683.928   6.8% |--|
     HMM T:                                 15.971    15.971   0.2% |
   diagonalize:                             22.723    22.723   0.2% |
   rotate_psi:                             400.397   400.397   4.0% |-|
  calc. matrices:                         2985.345  1632.790  16.2% |-----|
   Apply H:                               1352.555  1323.438  13.1% |----|
    HMM T:                                  29.117    29.117   0.3% |
  diagonalize:                             765.248   765.248   7.6% |--|
  rotate_psi:                              777.239   777.239   7.7% |--|
 Density:                                  648.883     0.010   0.0% |
  Atomic density matrices:                   2.034     2.034   0.0% |
  Mix:                                     277.555   277.555   2.7% ||
  Multipole moments:                         0.165     0.165   0.0% |
  Pseudo density:                          369.120   369.112   3.7% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              366.603     2.166   0.0% |
  Atomic:                                   68.001    33.817   0.3% |
   XC Correction:                           34.184    34.184   0.3% |
  Calculate atomic Hamiltonians:           197.151   197.151   2.0% ||
  Communicate:                               0.171     0.171   0.0% |
  Poisson:                                   1.573     1.573   0.0% |
  XC 3D grid:                               97.541    97.541   1.0% |
 Orthonormalize:                            90.733     0.003   0.0% |
  calc_s_matrix:                             5.372     5.372   0.1% |
  inverse-cholesky:                         60.072    60.072   0.6% |
  projections:                              16.699    16.699   0.2% |
  rotate_psi_s:                              8.586     8.586   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     295.945   295.945   2.9% ||
-------------------------------------------------------------------
Total:                                             10103.751 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 14:03:11 2023
