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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 11:12:20 2023
Arch:   x86_64
Pid:    94549
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: 182.52 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   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    AuPd      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 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 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 Au     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 11:13:59  -153.172713
iter:   2 11:14:32  -143.125188  -1.29  -1.20
iter:   3 11:15:02  -139.906043  -1.55  -1.27
iter:   4 11:15:34  -189.667525  -0.76  -1.29
iter:   5 11:16:07  -133.153300  -0.82  -1.21
iter:   6 11:16:39  -122.972064  -1.71  -1.69
iter:   7 11:17:10  -119.942371  -2.16  -1.80
iter:   8 11:17:42  -118.809677  -1.99  -1.85
iter:   9 11:18:15  -121.266950  -2.28  -1.97
iter:  10 11:18:47  -118.367852  -2.74  -1.88
iter:  11 11:19:19  -118.067900  -3.12  -2.10
iter:  12 11:19:51  -117.993408  -3.03  -2.17
iter:  13 11:20:23  -118.051674c -2.98  -2.33
iter:  14 11:20:55  -117.908261c -3.30  -2.36
iter:  15 11:21:28  -117.777512c -3.24  -2.54
iter:  16 11:22:00  -117.751334c -4.00  -2.76
iter:  17 11:22:32  -117.749374c -4.03  -2.99
iter:  18 11:23:04  -117.741404c -4.78  -2.99
iter:  19 11:23:37  -117.740652c -4.93  -3.20
iter:  20 11:24:09  -117.740950c -4.94  -3.29
iter:  21 11:24:41  -117.740914c -5.41  -3.48
iter:  22 11:25:13  -117.740754c -5.50  -3.44
iter:  23 11:25:46  -117.740546c -5.84  -3.61
iter:  24 11:26:18  -117.740295c -5.64  -3.70
iter:  25 11:26:51  -117.740544c -6.11  -3.86
iter:  26 11:27:25  -117.740108c -6.33  -3.89
iter:  27 11:27:58  -117.740046c -6.45  -4.04c
iter:  28 11:28:31  -117.740004c -7.00  -4.10c
iter:  29 11:29:04  -117.740145c -6.67  -4.13c
iter:  30 11:29:37  -117.740104c -6.87  -4.16c
iter:  31 11:30:10  -117.740056c -7.28  -4.36c
iter:  32 11:30:43  -117.740104c -7.68c -4.44c

Converged after 32 iterations.

Dipole moment: (-4.563182, -0.000356, 0.224778) |e|*Ang

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

Kinetic:       -195.025306
Potential:      +20.493707
External:        +0.000000
XC:             +60.979174
Entropy (-ST):   -2.303961
Local:           -3.035697
--------------------------
Free energy:   -118.892085
Extrapolated:  -117.740104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28521    1.30069
  0   307     -0.26033    1.18377
  0   308     -0.23483    1.05833
  0   309     -0.22084    0.98843

  1   306     -0.25738    1.16950
  1   307     -0.23015    1.03496
  1   308     -0.20474    0.90821
  1   309     -0.18530    0.81297


Fermi level: -0.22315

No gap

Forces in eV/Ang:
  0 Pd    0.08326    0.08288    0.19216
  1 Pd   -0.00136   -0.16645    0.11813
  2 Pd   -0.11797   -0.18372   -0.04512
  3 Pd   -0.11516   -0.11164   -0.31260
  4 Pd    0.00065   -0.00092   -0.00744
  5 Au   -0.17658    0.02733   -0.18478
  6 Pd   -0.11843   -0.16429    0.05408
  7 Pd   -0.12299   -0.11748    0.44432
  8 Pd    0.11657   -0.09101   -0.16959
  9 Pd   -0.00262   -0.09835    0.22277
 10 Au    0.12002   -0.13093   -0.30920
 11 Pd   -0.00347    0.17654    0.13105
 12 Pd    0.27515    0.17634    0.07724
 13 Pd    0.00092    0.11794    0.01098
 14 Pd   -0.11204    0.00626   -0.11379
 15 Pd   -0.13852   -0.04271   -0.09409
 16 Pd   -0.01048    0.17185    0.17529
 17 Au    0.00462    0.18425    0.18398
 18 Pd   -0.01879    0.08445    0.23546
 19 Pd   -0.00228    0.08807    0.21407
 20 Pd    0.00390    0.00201   -1.10603
 21 Pd   -0.08618    0.08900    0.16864
 22 Pd    0.00372   -0.16059    0.12052
 23 Pd    0.11300   -0.05532   -0.18709
 24 Pd    0.12180    0.27127   -0.17867
 25 Au    0.00247   -0.00200   -0.00828
 26 Pd    0.13875    0.14947    0.03297
 27 Pd    0.11816   -0.04326    0.19053
 28 Pd    0.11137   -0.03810    0.17224
 29 Pd   -0.11465   -0.09543   -0.14089
 30 Au   -0.00239    0.01398    0.30657
 31 Au   -0.11486   -0.12788   -0.32290
 32 Au   -0.00280    0.24933   -0.39316
 33 Pd   -0.26715    0.04932   -0.06422
 34 Pd   -0.00101   -0.25938    0.19617
 35 Pd    0.11742    0.00538   -0.11833
 36 Au    0.17207   -0.17896    0.04314
 37 Pd    0.02595    0.05084    0.31142
 38 Pd   -0.00441    0.04045    0.16654
 39 Pd    0.01640    0.08249    0.25636
 40 Pd   -0.00054   -0.04906   -0.21996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996535    0.008288   10.019216    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993520    1.988802   10.011813    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976412    1.987076   12.000936    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982140   -0.011164   11.974187    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988274   -0.000092   14.010151    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.975998    2.008180   13.992417    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976366    1.989019   16.021750    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981357   -0.011748   16.060774    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999866   -0.009101   18.004830    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993395    1.995613   18.044067    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.000211    3.997801    9.969080    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993309    6.033996   10.013105    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.015724    6.033977   12.013171    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993749    4.022689   12.006545    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977005    4.011521   13.999516    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979805    6.012071   14.001486    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987161    6.033527   16.033871    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994118    4.029320   16.034740    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986331    4.019339   18.045336    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993429    6.025149   18.043197    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994047    4.011096   19.916633    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990486    0.008900   10.016864    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983133    1.989388   10.012052    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010404    1.999915   11.986739    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994942    0.027127   11.987581    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999351   -0.000200   14.010066    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996637    2.020394   14.014191    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010920    2.001122   16.035395    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993899   -0.003810   16.033566    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.987638   -0.009543   18.007701    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982523    2.006845   18.052447    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.987617    3.998107    9.967710    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982481    6.041275    9.960684    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.972389    6.021274   11.999026    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982661    3.984957   12.025065    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010845    4.011433   13.999062    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.999968    5.998446   14.015209    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001699    6.021426   16.047484    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982321    4.014939   16.032996    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.000744    4.019144   18.047426    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982708    6.011437   17.999793    ( 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 11:31:34  -125.850233  -1.54
iter:   2 11:32:07  -178.642783  -1.02  -1.76
iter:   3 11:32:38  -124.055062  -1.57  -1.35
iter:   4 11:33:08  -119.134024  -2.10  -1.93
iter:   5 11:33:39  -118.368054  -2.71  -2.29
iter:   6 11:34:12  -118.298135  -3.57  -2.44
iter:   7 11:34:45  -118.067612c -3.00  -2.50
iter:   8 11:35:18  -118.020500c -4.00  -2.65
iter:   9 11:35:50  -117.992166c -3.70  -2.78
iter:  10 11:36:23  -117.985185c -4.02  -2.90
iter:  11 11:36:55  -117.981287c -4.40  -3.08
iter:  12 11:37:28  -117.979762c -4.86  -3.16
iter:  13 11:38:01  -118.000968c -4.83  -3.21
iter:  14 11:38:33  -117.978168c -4.73  -3.01
iter:  15 11:39:05  -117.978710c -4.71  -3.37
iter:  16 11:39:37  -117.978404c -5.54  -3.52
iter:  17 11:40:10  -117.978057c -5.41  -3.62
iter:  18 11:40:43  -117.977916c -5.38  -3.78
iter:  19 11:41:15  -117.977322c -5.90  -3.89
iter:  20 11:41:48  -117.977843c -6.26  -4.01c
iter:  21 11:42:21  -117.977463c -6.46  -4.01c
iter:  22 11:42:54  -117.977459c -6.72  -4.30c
iter:  23 11:43:27  -117.977515c -6.97  -4.39c
iter:  24 11:44:00  -117.977545c -7.11  -4.41c
iter:  25 11:44:32  -117.977585c -7.35  -4.51c
iter:  26 11:45:05  -117.977399c -7.16  -4.61c
iter:  27 11:45:38  -117.977568c -7.47c -4.23c

Converged after 27 iterations.

Dipole moment: (-4.178928, 0.065788, 0.219388) |e|*Ang

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

Kinetic:       -196.905653
Potential:      +21.744063
External:        +0.000000
XC:             +61.403154
Entropy (-ST):   -2.309816
Local:           -3.064224
--------------------------
Free energy:   -119.132476
Extrapolated:  -117.977568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29141    1.29781
  0   307     -0.26417    1.16928
  0   308     -0.24044    1.05224
  0   309     -0.22281    0.96414

  1   306     -0.26133    1.15547
  1   307     -0.23749    1.03754
  1   308     -0.21285    0.91456
  1   309     -0.19582    0.83081


Fermi level: -0.22998

No gap

Forces in eV/Ang:
  0 Pd    0.03285    0.03269   -0.00445
  1 Pd   -0.01327   -0.06609    0.06422
  2 Pd    0.00880    0.01848   -0.04813
  3 Pd    0.01666    0.04427    0.01294
  4 Pd    0.00404   -0.00756    0.04015
  5 Au    0.02348   -0.00663    0.03089
  6 Pd    0.00197    0.02420    0.07054
  7 Pd    0.01965    0.01949    0.06762
  8 Pd    0.01809   -0.02332    0.04036
  9 Pd   -0.01249   -0.12391    0.02498
 10 Au   -0.00252   -0.01355   -0.09568
 11 Pd   -0.01479    0.04661   -0.03187
 12 Pd   -0.06848   -0.02301   -0.09512
 13 Pd   -0.01121   -0.02110   -0.07862
 14 Pd    0.04448   -0.02378    0.04188
 15 Pd   -0.00587    0.01839    0.08993
 16 Pd    0.02981   -0.00511    0.04485
 17 Au   -0.01338   -0.03309    0.04114
 18 Pd   -0.13677    0.01806    0.03341
 19 Pd   -0.01222    0.14430    0.13714
 20 Pd   -0.00002   -0.00218   -0.56877
 21 Pd   -0.03638    0.03679    0.04277
 22 Pd    0.01691   -0.02654   -0.03286
 23 Pd   -0.02974   -0.00021   -0.01296
 24 Pd   -0.00749   -0.06988    0.03192
 25 Au   -0.00934   -0.00535    0.04985
 26 Pd    0.00299   -0.01743    0.11451
 27 Pd   -0.01887    0.00681    0.04541
 28 Pd   -0.01304    0.02608    0.01856
 29 Pd   -0.02473   -0.02604   -0.00306
 30 Au    0.01350   -0.00268    0.23892
 31 Au    0.00345   -0.00907   -0.15913
 32 Au    0.01094    0.01850   -0.07545
 33 Pd    0.07978   -0.01539   -0.06834
 34 Pd    0.01151    0.05722   -0.18134
 35 Pd   -0.03686   -0.02202    0.03796
 36 Au   -0.02918    0.06375   -0.05605
 37 Pd   -0.00090    0.02163    0.01756
 38 Pd    0.01460   -0.04126    0.15317
 39 Pd    0.13782    0.01637    0.08461
 40 Pd    0.01487   -0.02859   -0.04523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002566    0.014291   10.022920    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991801    1.976691   10.022612    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974911    1.985346   11.993806    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981702   -0.008010   11.968889    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988803   -0.001075   14.015096    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.975063    2.007943   13.992243    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973986    1.988448   16.031930    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981126   -0.011877   16.079254    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.004760   -0.014092   18.006199    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991747    1.977655   18.052197    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.002557    3.993167    9.950030    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991349    6.043852   10.011960    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.013121    6.034966   12.002780    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992342    4.022623   11.996781    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.980177    4.008633   14.002319    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.975980    6.013463   14.010843    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990723    6.036695   16.043474    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992518    4.029202   16.044065    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.968503    4.023515   18.054821    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991822    6.045474   18.065411    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994131    4.010863   19.819657    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.983940    0.015560   10.026056    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985368    1.982441   10.010547    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.009129    1.998659   11.980931    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996695    0.024259   11.987674    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.998217   -0.000925   14.016228    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.000100    2.021497   14.029500    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.011144    2.001028   16.045408    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994714   -0.001338   16.039756    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.981943   -0.014978   18.004181    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.984187    2.006814   18.089673    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.985504    3.994111    9.940278    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.983811    6.049170    9.942343    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.976609    6.020411   11.988899    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984103    3.986477   12.006340    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.008763    4.008750   14.001265    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.000078    6.002584   14.009033    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002162    6.025309   16.056640    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984081    4.010585   16.056193    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.018652    4.023061   18.063893    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984590    6.006707   17.989149    ( 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 11:46:32  -122.159480  -1.95
iter:   2 11:47:09  -157.833660  -1.31  -1.92
iter:   3 11:47:49  -121.825180  -1.85  -1.45
iter:   4 11:48:33  -118.455121  -2.38  -2.06
iter:   5 11:49:17  -118.150140  -3.14  -2.50
iter:   6 11:50:01  -118.167400c -3.80  -2.73
iter:   7 11:50:46  -118.062828c -3.74  -2.68
iter:   8 11:51:31  -118.061826c -4.58  -3.03
iter:   9 11:52:15  -118.053551c -4.41  -3.03
iter:  10 11:52:59  -118.051607c -4.70  -3.24
iter:  11 11:53:42  -118.050166c -4.99  -3.34
iter:  12 11:54:21  -118.054170c -5.16  -3.45
iter:  13 11:55:03  -118.049415c -5.25  -3.20
iter:  14 11:55:48  -118.049409c -5.34  -3.63
iter:  15 11:56:31  -118.049289c -5.61  -3.65
iter:  16 11:57:15  -118.049008c -6.15  -3.87
iter:  17 11:58:00  -118.048854c -5.98  -3.96
iter:  18 11:58:45  -118.049340c -6.05  -4.09c
iter:  19 11:59:27  -118.048712c -6.74  -3.98
iter:  20 12:00:13  -118.048780c -7.10  -4.28c
iter:  21 12:00:57  -118.048813c -6.65  -4.38c
iter:  22 12:01:41  -118.048832c -7.37  -4.57c
iter:  23 12:02:25  -118.048844c -7.55c -4.60c

Converged after 23 iterations.

Dipole moment: (-3.972747, -0.074831, 0.207465) |e|*Ang

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

Kinetic:       -198.095098
Potential:      +22.580924
External:        +0.000000
XC:             +61.677724
Entropy (-ST):   -2.303112
Local:           -3.060837
--------------------------
Free energy:   -119.200400
Extrapolated:  -118.048844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29976    1.29708
  0   307     -0.27538    1.18235
  0   308     -0.24948    1.05484
  0   309     -0.23107    0.96291

  1   306     -0.26630    1.13814
  1   307     -0.24490    1.03202
  1   308     -0.22303    0.92283
  1   309     -0.20444    0.83133


Fermi level: -0.23850

No gap

Forces in eV/Ang:
  0 Pd   -0.01171    0.00009   -0.05042
  1 Pd   -0.00429    0.01468   -0.01247
  2 Pd   -0.01568    0.06036    0.03240
  3 Pd    0.02028   -0.01682    0.14229
  4 Pd    0.01949    0.00382    0.02115
  5 Au    0.02507   -0.01266    0.05064
  6 Pd    0.00604    0.02782    0.07033
  7 Pd    0.01990    0.03659   -0.07055
  8 Pd   -0.06014    0.00961    0.08183
  9 Pd   -0.00742   -0.13044   -0.08912
 10 Au   -0.00292    0.01005   -0.05413
 11 Pd   -0.00271   -0.00681   -0.03883
 12 Pd   -0.04872   -0.05949   -0.04841
 13 Pd    0.00832    0.00825   -0.05642
 14 Pd   -0.01379    0.01346    0.02145
 15 Pd    0.01961    0.00877    0.01530
 16 Pd    0.00563   -0.04058   -0.02592
 17 Au    0.01535   -0.02349    0.11620
 18 Pd   -0.14861    0.00077   -0.08312
 19 Pd   -0.00104    0.13840   -0.03876
 20 Pd   -0.01103   -0.01955   -0.06475
 21 Pd    0.01256    0.00041   -0.01420
 22 Pd    0.00072   -0.00923   -0.04130
 23 Pd    0.01997    0.05487    0.05187
 24 Pd   -0.02365   -0.04348    0.04505
 25 Au   -0.02296    0.00521    0.01234
 26 Pd   -0.02149    0.01455    0.01031
 27 Pd    0.00078    0.02520    0.05018
 28 Pd   -0.01325    0.04501    0.03026
 29 Pd    0.05695    0.01087    0.05270
 30 Au   -0.00080   -0.07177    0.13256
 31 Au    0.00137    0.00640   -0.07200
 32 Au    0.00247   -0.00267   -0.04166
 33 Pd    0.04774   -0.04995   -0.02814
 34 Pd   -0.00640    0.04727   -0.09358
 35 Pd    0.00907    0.00810    0.02509
 36 Au   -0.02007   -0.04218    0.01467
 37 Pd   -0.01436   -0.04082   -0.04388
 38 Pd   -0.00348   -0.02344   -0.00465
 39 Pd    0.16137    0.00155   -0.08029
 40 Pd    0.00931    0.04129    0.02685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003453    0.016646   10.019414    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.990809    1.973808   10.024966    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.971417    1.990685   11.995599    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983014   -0.010391   11.982330    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991388   -0.000857   14.018944    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976253    2.006561   13.996753    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972984    1.990195   16.043880    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982368   -0.008464   16.079463    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999610   -0.015051   18.015161    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990369    1.955747   18.045275    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.003957    3.991967    9.935361    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990473    6.047239   10.008071    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.009014    6.029476   11.994795    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993032    4.024784   11.987312    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978177    4.009639   14.004623    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.976112    6.014506   14.014248    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992241    6.034089   16.044390    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994076    4.028014   16.062803    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.945122    4.025502   18.049123    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991257    6.068888   18.068329    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992808    4.008373   19.775933    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.982998    0.018184   10.028271    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.986067    1.977945   10.006154    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.012400    2.004677   11.984128    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995363    0.020705   11.991611    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.995073   -0.000477   14.019275    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999641    2.025052   14.035040    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012444    2.003743   16.056113    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994343    0.004568   16.046806    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.986506   -0.015936   18.008517    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.984491    1.997947   18.118809    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.984020    3.992649    9.921086    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.984434    6.053279    9.928604    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.981084    6.014409   11.982152    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983662    3.990276   11.991709    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010504    4.009128   14.003828    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.999259    5.996626   14.009706    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000732    6.021683   16.056510    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984053    4.006923   16.063178    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.043628    4.025060   18.060543    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986234    6.010192   17.987649    ( 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 12:03:32  -120.339426  -2.32
iter:   2 12:04:14  -148.360201  -1.51  -2.03
iter:   3 12:05:00  -120.795343  -2.09  -1.52
iter:   4 12:05:45  -118.182051  -2.56  -2.09
iter:   5 12:06:28  -118.105584  -3.41  -2.77
iter:   6 12:07:14  -118.096308c -4.19  -2.99
iter:   7 12:07:58  -118.088156c -4.45  -3.09
iter:   8 12:08:43  -118.094791c -4.44  -3.21
iter:   9 12:09:26  -118.082883c -4.86  -3.12
iter:  10 12:10:10  -118.082691c -5.41  -3.48
iter:  11 12:10:56  -118.082167c -5.65  -3.55
iter:  12 12:11:39  -118.082029c -5.48  -3.63
iter:  13 12:12:23  -118.081708c -5.51  -3.82
iter:  14 12:13:08  -118.082258c -6.19  -3.78
iter:  15 12:13:51  -118.081649c -6.46  -3.97
iter:  16 12:14:35  -118.081409c -6.05  -3.88
iter:  17 12:15:19  -118.081621c -6.43  -4.08c
iter:  18 12:16:04  -118.081520c -6.92  -4.33c
iter:  19 12:16:47  -118.081514c -7.01  -4.36c
iter:  20 12:17:31  -118.081611c -7.12  -4.52c
iter:  21 12:18:15  -118.081493c -7.41c -4.61c

Converged after 21 iterations.

Dipole moment: (-3.670404, -0.403661, 0.198794) |e|*Ang

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

Kinetic:       -200.209548
Potential:      +24.306630
External:        +0.000000
XC:             +62.021145
Entropy (-ST):   -2.295511
Local:           -3.051964
--------------------------
Free energy:   -119.229249
Extrapolated:  -118.081493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30737    1.29672
  0   307     -0.28505    1.19193
  0   308     -0.25947    1.06633
  0   309     -0.24007    0.96944

  1   306     -0.27374    1.13692
  1   307     -0.25058    1.02198
  1   308     -0.23192    0.92882
  1   309     -0.21104    0.82607


Fermi level: -0.24618

No gap

Forces in eV/Ang:
  0 Pd   -0.00060   -0.00040   -0.00895
  1 Pd    0.00148    0.00442    0.00069
  2 Pd    0.00045    0.03149    0.02235
  3 Pd   -0.00283   -0.01193    0.04734
  4 Pd   -0.02996   -0.00357    0.01035
  5 Au    0.00442    0.06985    0.04619
  6 Pd   -0.01140    0.01349    0.02042
  7 Pd    0.00355    0.00380   -0.07805
  8 Pd   -0.05400   -0.00389    0.05948
  9 Pd   -0.00151   -0.05353   -0.04711
 10 Au   -0.00762    0.00422   -0.03458
 11 Pd    0.00312    0.00823   -0.02466
 12 Pd   -0.02903   -0.02744   -0.01772
 13 Pd    0.00592   -0.00730   -0.00703
 14 Pd    0.03068   -0.00500    0.01927
 15 Pd    0.01224   -0.04748    0.00155
 16 Pd   -0.00307   -0.00037   -0.03048
 17 Au    0.00342   -0.01263    0.06729
 18 Pd   -0.05924    0.00077   -0.04701
 19 Pd    0.00183    0.05163   -0.05747
 20 Pd   -0.00718   -0.02122    0.01541
 21 Pd    0.00288   -0.00153   -0.00067
 22 Pd   -0.00376   -0.00361   -0.02639
 23 Pd    0.00794    0.03868    0.02438
 24 Pd   -0.00714   -0.02765    0.03181
 25 Au    0.04162   -0.00734    0.01175
 26 Pd   -0.01475   -0.00177   -0.01408
 27 Pd    0.02228    0.00422    0.01382
 28 Pd   -0.01021    0.01244   -0.01795
 29 Pd    0.05785   -0.00212    0.05011
 30 Au   -0.00284   -0.06451    0.07515
 31 Au    0.00556    0.00036   -0.03401
 32 Au   -0.00205   -0.00299   -0.02632
 33 Pd    0.02663   -0.02634   -0.01058
 34 Pd   -0.00546    0.03049   -0.05442
 35 Pd   -0.02667   -0.00226    0.01881
 36 Au   -0.01357    0.01203    0.02289
 37 Pd   -0.00107    0.00085   -0.04041
 38 Pd   -0.00252   -0.02611   -0.05063
 39 Pd    0.06879    0.00353   -0.04638
 40 Pd    0.00142    0.06608    0.03842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.004871    0.018563   10.018280    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.990498    1.971146   10.027884    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.969567    1.996450   11.998695    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982321   -0.013280   11.992191    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987327   -0.001515   14.022519    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976343    2.017799   14.004890    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.969851    1.992078   16.052741    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982697   -0.007353   16.071333    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990255   -0.017135   18.027217    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989442    1.936933   18.037467    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.004069    3.990994    9.920792    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990429    6.051910   10.003250    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003939    6.024196   11.988297    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994051    4.024861   11.981855    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.982472    4.008779   14.008352    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.976964    6.006941   14.016373    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992644    6.034489   16.041812    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994952    4.026463   16.082160    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.925313    4.027256   18.041971    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991153    6.088134   18.063806    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.991224    4.004035   19.745826    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.981858    0.020119   10.030961    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985987    1.974153   10.000781    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.015172    2.012570   11.987464    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994606    0.015980   11.997250    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.000821   -0.001656   14.022982    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998220    2.026810   14.036703    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.017186    2.005082   16.064153    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993209    0.008663   16.047802    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996213   -0.017808   18.017025    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.984328    1.984476   18.147167    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.983596    3.991052    9.903967    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.984458    6.056431    9.915371    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986137    6.008252   11.976549    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982803    3.995430   11.976486    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.006963    4.008545   14.007459    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.997638    5.996347   14.013108    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000290    6.021438   16.052584    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983841    4.001042   16.060984    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.065532    4.027231   18.055291    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.987246    6.021379   17.990989    ( 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 12:19:20  -119.345180  -2.44
iter:   2 12:20:05  -137.844941  -1.76  -2.16
iter:   3 12:20:50  -119.455254  -2.31  -1.62
iter:   4 12:21:34  -118.126131  -2.81  -2.20
iter:   5 12:22:19  -118.111528  -3.76  -3.02
iter:   6 12:23:03  -118.104884c -4.29  -3.12
iter:   7 12:23:47  -118.103205c -4.71  -3.23
iter:   8 12:24:32  -118.100827c -4.87  -3.34
iter:   9 12:25:17  -118.100007c -5.34  -3.52
iter:  10 12:26:01  -118.103921c -5.60  -3.61
iter:  11 12:26:45  -118.099736c -5.47  -3.43
iter:  12 12:27:29  -118.099510c -5.79  -3.72
iter:  13 12:28:14  -118.099579c -5.99  -3.77
iter:  14 12:28:58  -118.099520c -6.34  -3.90
iter:  15 12:29:42  -118.099624c -6.28  -4.00
iter:  16 12:30:26  -118.099316c -6.81  -4.25c
iter:  17 12:31:10  -118.099606c -6.59  -4.06c
iter:  18 12:31:54  -118.099558c -7.20  -4.29c
iter:  19 12:32:37  -118.099514c -7.32  -4.36c
iter:  20 12:33:21  -118.099515c -7.10  -4.42c
iter:  21 12:34:06  -118.099472c -7.55c -4.58c

Converged after 21 iterations.

Dipole moment: (-3.293527, -0.200547, 0.192029) |e|*Ang

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

Kinetic:       -202.452509
Potential:      +26.186168
External:        +0.000000
XC:             +62.362403
Entropy (-ST):   -2.287467
Local:           -3.051801
--------------------------
Free energy:   -119.243205
Extrapolated:  -118.099472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31495    1.30217
  0   307     -0.29254    1.19727
  0   308     -0.26809    1.07749
  0   309     -0.24819    0.97811

  1   306     -0.28163    1.14433
  1   307     -0.25481    1.01123
  1   308     -0.23944    0.93450
  1   309     -0.21626    0.82046


Fermi level: -0.25256

No gap

Forces in eV/Ang:
  0 Pd   -0.00575    0.00072    0.02454
  1 Pd    0.00309    0.00722    0.01367
  2 Pd    0.00340    0.00290    0.00375
  3 Pd    0.00073    0.00726    0.03629
  4 Pd    0.01283    0.01694   -0.01926
  5 Au    0.01201   -0.01724    0.00910
  6 Pd   -0.02697   -0.01768   -0.00098
  7 Pd   -0.00519   -0.00283   -0.05037
  8 Pd   -0.01284   -0.00516    0.00854
  9 Pd    0.00478   -0.00423   -0.00062
 10 Au    0.00370   -0.00078   -0.00249
 11 Pd    0.00480   -0.00273    0.00462
 12 Pd   -0.00096   -0.01195    0.00698
 13 Pd   -0.00236    0.00466   -0.02096
 14 Pd   -0.01864    0.01775   -0.00153
 15 Pd    0.00650   -0.01541   -0.01787
 16 Pd   -0.00908    0.01131   -0.01048
 17 Au    0.00275    0.00874    0.04412
 18 Pd   -0.00273   -0.00006    0.00134
 19 Pd    0.00434   -0.02585   -0.02998
 20 Pd    0.00105   -0.00790    0.01952
 21 Pd    0.00456   -0.00055    0.02059
 22 Pd   -0.00201   -0.00694    0.00579
 23 Pd   -0.00641   -0.00225    0.00546
 24 Pd    0.00536    0.00431   -0.02078
 25 Au   -0.02918    0.02613   -0.03201
 26 Pd    0.00206    0.01653   -0.03775
 27 Pd    0.02194   -0.01693    0.00104
 28 Pd    0.00963    0.01223   -0.00554
 29 Pd    0.01616   -0.00637    0.01806
 30 Au   -0.00003   -0.01760    0.01251
 31 Au   -0.00447   -0.00048    0.00180
 32 Au   -0.00345    0.00663   -0.00787
 33 Pd   -0.00525   -0.00366    0.00040
 34 Pd    0.00521    0.01345    0.01113
 35 Pd    0.00835    0.01046    0.00270
 36 Au    0.01174   -0.03738   -0.00932
 37 Pd    0.00351    0.00642   -0.00201
 38 Pd    0.00033   -0.00185   -0.03304
 39 Pd    0.00006    0.00318    0.00045
 40 Pd   -0.00389    0.02797    0.01438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.004511    0.018958   10.020761    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.990762    1.971440   10.029939    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.969817    1.997660   11.999373    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982389   -0.012654   11.997550    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988110    0.000213   14.021009    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.977814    2.017533   14.007185    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.966521    1.990546   16.053939    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982281   -0.007439   16.064672    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987591   -0.018027   18.029968    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989812    1.933723   18.036374    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.004402    3.990799    9.918457    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990912    6.052317   10.002950    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002798    6.022054   11.987883    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993888    4.025215   11.978647    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.981300    4.010493   14.008887    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977840    6.004220   14.015029    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991794    6.035734   16.040354    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.995303    4.027014   16.089539    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.922065    4.027496   18.041190    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991580    6.088164   18.060207    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.991130    4.002575   19.742828    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.982117    0.020385   10.033644    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985802    1.972899   10.000539    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.014658    2.013390   11.988529    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995025    0.015454   11.995920    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.998483    0.001007   14.020145    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998195    2.028683   14.033107    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.020134    2.003419   16.065324    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994008    0.010604   16.047204    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999277   -0.018811   18.020216    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.984345    1.980731   18.152861    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.983136    3.990819    9.901592    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.984113    6.057496    9.912736    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986624    6.006985   11.975682    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983298    3.997908   11.975012    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.007147    4.009517   14.008427    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.998521    5.992627   14.012350    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000621    6.022224   16.051717    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983901    3.999884   16.057396    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.068768    4.027881   18.054822    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986992    6.025927   17.993014    ( 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 12:35:11  -118.110168  -3.64
iter:   2 12:35:55  -118.197501  -4.14  -3.34
iter:   3 12:36:39  -118.103821c -4.46  -2.67
iter:   4 12:37:23  -118.102335c -5.36  -3.64
iter:   5 12:38:06  -118.102168c -5.68  -3.75
iter:   6 12:38:51  -118.101779c -5.76  -3.81
iter:   7 12:39:35  -118.101917c -5.96  -3.88
iter:   8 12:40:19  -118.101783c -6.44  -4.11c
iter:   9 12:41:03  -118.102125c -6.43  -4.09c
iter:  10 12:41:51  -118.101967c -6.80  -4.33c
iter:  11 12:42:35  -118.101986c -7.05  -4.43c
iter:  12 12:43:19  -118.102002c -7.27  -4.54c
iter:  13 12:44:03  -118.101906c -7.27  -4.61c
iter:  14 12:44:47  -118.101940c -7.47c -4.74c

Converged after 14 iterations.

Dipole moment: (-3.209632, -0.438406, 0.190696) |e|*Ang

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

Kinetic:       -202.827784
Potential:      +26.526561
External:        +0.000000
XC:             +62.402759
Entropy (-ST):   -2.286515
Local:           -3.060219
--------------------------
Free energy:   -119.245197
Extrapolated:  -118.101940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31658    1.30539
  0   307     -0.29425    1.20104
  0   308     -0.26948    1.07978
  0   309     -0.24948    0.97996

  1   306     -0.28313    1.14712
  1   307     -0.25530    1.00905
  1   308     -0.24075    0.93641
  1   309     -0.21690    0.81907


Fermi level: -0.25349

No gap

Forces in eV/Ang:
  0 Pd    0.00504   -0.00178    0.01546
  1 Pd    0.00165   -0.00373    0.00242
  2 Pd    0.00237    0.00946    0.00451
  3 Pd   -0.00776   -0.00690   -0.00254
  4 Pd   -0.00978   -0.00136   -0.01269
  5 Au   -0.00803    0.03266    0.01473
  6 Pd   -0.00688   -0.00284    0.00197
  7 Pd   -0.00317   -0.00421    0.00532
  8 Pd   -0.00021   -0.00389   -0.00058
  9 Pd    0.00247   -0.01543   -0.00533
 10 Au   -0.00249   -0.00095   -0.00591
 11 Pd    0.00114    0.00847    0.00273
 12 Pd    0.00802    0.00067    0.00178
 13 Pd   -0.00090   -0.00182    0.00605
 14 Pd    0.01641   -0.00928    0.00699
 15 Pd    0.00215   -0.01855   -0.00330
 16 Pd   -0.01033    0.00992   -0.00098
 17 Au   -0.00227   -0.01194   -0.00150
 18 Pd   -0.01525   -0.00349    0.00286
 19 Pd    0.00082   -0.00264   -0.01751
 20 Pd    0.00009   -0.00664    0.00822
 21 Pd   -0.00415   -0.00030    0.01155
 22 Pd   -0.00241    0.00211    0.00261
 23 Pd    0.00398    0.01215   -0.00151
 24 Pd    0.00101   -0.00082    0.00269
 25 Au    0.02002   -0.00950   -0.01198
 26 Pd   -0.00228    0.00447   -0.02295
 27 Pd    0.01262   -0.00693    0.00733
 28 Pd   -0.00494   -0.00493   -0.01332
 29 Pd    0.00421   -0.00417    0.00359
 30 Au   -0.00073   -0.00322    0.00938
 31 Au    0.00320   -0.00182    0.00066
 32 Au   -0.00207    0.00206   -0.01124
 33 Pd   -0.00337    0.00065    0.00475
 34 Pd   -0.00251   -0.00402   -0.00336
 35 Pd   -0.00745   -0.00243    0.00542
 36 Au   -0.00876    0.01908   -0.00329
 37 Pd    0.01554    0.01583   -0.00528
 38 Pd   -0.00229    0.00092    0.01025
 39 Pd    0.01562   -0.00335    0.00121
 40 Pd   -0.00177    0.01302    0.00129

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.907    15.907   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.919    77.919   1.4% ||
Hamiltonian:                                10.847     0.052   0.0% |
 Atomic:                                     1.735     0.990   0.0% |
  XC Correction:                             0.745     0.745   0.0% |
 Calculate atomic Hamiltonians:              5.800     5.800   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 3.217     3.217   0.1% |
LCAO initialization:                        59.039     0.330   0.0% |
 LCAO eigensolver:                           5.621     0.002   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.251     0.251   0.0% |
  Potential matrix:                          5.275     5.275   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              51.920    51.920   0.9% |
 Set positions (LCAO WFS):                   1.169     0.218   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.664     0.664   0.0% |
  ST tci:                                    0.219     0.219   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.444     0.444   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                5365.985   224.987   4.0% |-|
 Davidson:                                4478.573   919.969  16.5% |------|
  Apply H:                                 416.610   404.948   7.3% |--|
   HMM T:                                   11.662    11.662   0.2% |
  Subspace diag:                           774.934     0.034   0.0% |
   calc_h_matrix:                          560.486   146.418   2.6% ||
    Apply H:                               414.068   402.537   7.2% |--|
     HMM T:                                 11.531    11.531   0.2% |
   diagonalize:                             12.302    12.302   0.2% |
   rotate_psi:                             202.112   202.112   3.6% ||
  calc. matrices:                         1680.185   857.381  15.4% |-----|
   Apply H:                                822.805   799.800  14.4% |-----|
    HMM T:                                  23.005    23.005   0.4% |
  diagonalize:                             295.886   295.886   5.3% |-|
  rotate_psi:                              390.989   390.989   7.0% |--|
 Density:                                  394.890     0.006   0.0% |
  Atomic density matrices:                   1.133     1.133   0.0% |
  Mix:                                     158.977   158.977   2.9% ||
  Multipole moments:                         0.095     0.095   0.0% |
  Pseudo density:                          234.678   234.673   4.2% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              250.421     1.150   0.0% |
  Atomic:                                   54.696    38.398   0.7% |
   XC Correction:                           16.299    16.299   0.3% |
  Calculate atomic Hamiltonians:           122.936   122.936   2.2% ||
  Communicate:                               0.025     0.025   0.0% |
  Poisson:                                   0.865     0.865   0.0% |
  XC 3D grid:                               70.749    70.749   1.3% ||
 Orthonormalize:                            17.115     0.002   0.0% |
  calc_s_matrix:                             3.141     3.141   0.1% |
  inverse-cholesky:                          0.184     0.184   0.0% |
  projections:                               9.243     9.243   0.2% |
  rotate_psi_s:                              4.544     4.544   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.047    30.047   0.5% |
-------------------------------------------------------------------
Total:                                              5560.224 100.0%

Memory usage: 1.05 GiB
Date: Mon Mar 27 12:45:01 2023
