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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 11:14:48 2023
Arch:   x86_64
Pid:    5347
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: 183.66 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Au   |  
 |   Au     Au Au     Au  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   Au        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 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:30  -150.562387
iter:   2 11:18:23  -149.313157  -1.31  -1.21
iter:   3 11:19:18  -153.235741  -1.53  -1.23
iter:   4 11:20:13  -136.169469  -1.50  -1.22
iter:   5 11:21:08  -129.184329  -0.63  -1.32
iter:   6 11:22:04  -123.492005  -1.50  -1.64
iter:   7 11:23:00  -119.584771  -2.08  -1.80
iter:   8 11:23:53  -117.855435  -2.16  -1.83
iter:   9 11:24:47  -120.690077  -2.29  -1.94
iter:  10 11:25:42  -117.236071  -2.26  -1.89
iter:  11 11:26:37  -117.150125  -2.86  -2.15
iter:  12 11:27:31  -117.098513c -2.84  -2.22
iter:  13 11:28:25  -117.207609c -3.28  -2.29
iter:  14 11:29:19  -117.543487  -2.88  -2.27
iter:  15 11:30:13  -116.853352  -2.95  -2.24
iter:  16 11:31:09  -116.783676  -3.57  -2.54
iter:  17 11:32:04  -116.764235c -3.71  -2.76
iter:  18 11:32:58  -116.760935c -4.23  -3.00
iter:  19 11:33:52  -116.768657c -4.33  -3.05
iter:  20 11:34:59  -116.765753c -4.78  -3.03
iter:  21 11:36:04  -116.758871c -4.67  -2.97
iter:  22 11:37:00  -116.758581c -4.98  -3.22
iter:  23 11:37:50  -116.757967c -5.37  -3.34
iter:  24 11:38:46  -116.756362c -5.38  -3.50
iter:  25 11:39:46  -116.756262c -6.27  -3.76
iter:  26 11:40:46  -116.759849c -5.86  -3.80
iter:  27 11:41:45  -116.755990c -5.79  -3.51
iter:  28 11:42:45  -116.756328c -6.21  -3.87
iter:  29 11:43:44  -116.756401c -6.59  -4.06c
iter:  30 11:44:44  -116.756537c -6.84  -4.10c
iter:  31 11:45:44  -116.756587c -7.36  -4.23c
iter:  32 11:46:39  -116.756283c -6.98  -4.28c
iter:  33 11:47:37  -116.756633c -7.08  -4.24c
iter:  34 11:48:35  -116.756397c -7.11  -4.33c
iter:  35 11:49:32  -116.756372c -7.60c -4.61c

Converged after 35 iterations.

Dipole moment: (-3.165582, 0.017507, 0.221458) |e|*Ang

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

Kinetic:       -177.384902
Potential:       +6.972928
External:        +0.000000
XC:             +57.877561
Entropy (-ST):   -2.219024
Local:           -3.112446
--------------------------
Free energy:   -117.865884
Extrapolated:  -116.756372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26330    1.40131
  0   307     -0.23436    1.27338
  0   308     -0.20002    1.10841
  0   309     -0.14311    0.82607

  1   306     -0.24981    1.34325
  1   307     -0.24477    1.32083
  1   308     -0.17038    0.96066
  1   309     -0.13918    0.80708


Fermi level: -0.17825

No gap

Forces in eV/Ang:
  0 Pd    0.08291    0.03824    0.07010
  1 Pd   -0.12419    0.00615    0.05769
  2 Pd    0.14531   -0.00437   -0.20600
  3 Pd   -0.11510    0.11033   -0.32452
  4 Pd   -0.13605    0.00565    0.15711
  5 Au   -0.35964   -0.15535    0.16187
  6 Pd   -0.01833   -0.04011    0.31707
  7 Pd    0.00848    0.00060    0.44901
  8 Pd    0.01264    0.01152   -0.25818
  9 Pd   -0.00176    0.01706    0.12637
 10 Pd    0.08184   -0.03977    0.05140
 11 Pd    0.00990   -0.00489   -0.05249
 12 Au   -0.14948   -0.00120   -0.28958
 13 Pd   -0.24416   -0.10847   -0.48833
 14 Pd   -0.11896    0.00599    0.13283
 15 Au   -0.18294    0.15325    0.32471
 16 Pd   -0.12951    0.03071    0.22899
 17 Pd   -0.11066    0.00383    0.41860
 18 Pd    0.00678   -0.00538    0.07131
 19 Pd    0.00172   -0.01030    0.09403
 20 Pd    0.00089   -0.00689   -1.15235
 21 Pd   -0.06969   -0.09215   -0.06553
 22 Au    0.17847    0.00693   -0.50710
 23 Au   -0.20513   -0.16801   -0.47364
 24 Pd    0.11596   -0.16311   -0.10732
 25 Pd    0.13849   -0.14475    0.29145
 26 Au    0.35848   -0.17917    0.19706
 27 Pd    0.02263   -0.14275    0.48890
 28 Pd   -0.00783   -0.12065    0.18382
 29 Pd   -0.01601   -0.00069   -0.23716
 30 Pd    0.00493    0.02382   -0.19937
 31 Pd   -0.08107    0.08922   -0.10412
 32 Pd   -0.00809   -0.00223   -0.02338
 33 Au    0.15621    0.16906   -0.48941
 34 Pd    0.24573    0.16786   -0.22175
 35 Au    0.16220    0.18537    0.35486
 36 Pd    0.12592    0.12552    0.29628
 37 Pd    0.12440    0.13743    0.37312
 38 Pd    0.11886    0.12352    0.46091
 39 Pd   -0.01563    0.00196    0.09347
 40 Pd    0.00279   -0.02411   -0.23390

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996501    0.003824   10.007010    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.981238    2.006063   10.005769    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002740    2.005010   11.984847    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982147    0.011033   11.972996    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974604    0.000565   14.026605    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.957692    1.989913   14.027082    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986376    2.001436   16.048049    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994504    0.000060   16.061243    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989473    0.001152   17.995971    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993480    2.007153   18.034426    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996393    4.006917   10.005140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994647    6.015853    9.994751    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.973261    6.016222   11.976490    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.969240    4.000048   11.956614    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976314    4.011494   14.024178    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.975363    6.031668   14.043366    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975258    6.019413   16.039241    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982590    4.011278   16.058203    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988887    4.010357   18.028920    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993828    6.015312   18.031193    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993746    4.010206   19.912002    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.992135   -0.009215    9.993447    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.000608    2.006141    9.949290    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.978591    1.988647   11.958084    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994358   -0.016311   11.994716    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012953   -0.014475   14.040040    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.018610    1.987531   14.030601    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001366    1.991172   16.065232    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981979   -0.012065   16.034725    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997503   -0.000069   17.998073    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983255    2.007829   18.001853    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.990997    4.019817    9.989588    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981952    6.016119    9.997662    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.014724    6.033248   11.956506    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.007335    4.027681   11.983273    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.015324    4.029432   14.046381    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995354    6.028894   14.040523    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.011544    6.030085   16.053654    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994648    4.023247   16.062434    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.997541    4.011090   18.031137    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983041    6.013931   17.998399    ( 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 11:51:00  -147.020810  -1.09
iter:   2 11:51:58  -295.761084  -0.23  -1.48
iter:   3 11:52:54  -130.268948  -1.09  -1.04
iter:   4 11:53:53  -119.778612  -1.70  -1.80
iter:   5 11:54:51  -118.129019  -2.40  -2.06
iter:   6 11:55:47  -117.952883  -3.02  -2.22
iter:   7 11:56:44  -117.467729  -2.56  -2.23
iter:   8 11:57:43  -117.193785  -3.61  -2.34
iter:   9 11:58:39  -117.118002  -3.46  -2.58
iter:  10 11:59:37  -117.092808c -3.57  -2.71
iter:  11 12:00:36  -117.077804c -4.15  -2.88
iter:  12 12:01:33  -117.074680c -4.51  -3.01
iter:  13 12:02:31  -117.130204c -4.45  -3.05
iter:  14 12:03:29  -117.073970c -4.49  -2.79
iter:  15 12:04:25  -117.074718c -4.74  -3.18
iter:  16 12:05:21  -117.074547c -4.96  -3.22
iter:  17 12:06:19  -117.073255c -4.86  -3.32
iter:  18 12:07:16  -117.073290c -5.22  -3.65
iter:  19 12:08:13  -117.072533c -5.54  -3.74
iter:  20 12:09:12  -117.072601c -6.11  -3.99
iter:  21 12:10:09  -117.072158c -6.15  -4.07c
iter:  22 12:11:06  -117.073275c -6.36  -4.05c
iter:  23 12:12:04  -117.072395c -6.62  -3.99
iter:  24 12:13:01  -117.072737c -6.83  -4.20c
iter:  25 12:13:57  -117.072725c -7.34  -4.38c
iter:  26 12:14:53  -117.072589c -7.28  -4.45c
iter:  27 12:15:50  -117.072613c -7.59c -4.50c

Converged after 27 iterations.

Dipole moment: (-1.770270, 1.660080, 0.217071) |e|*Ang

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

Kinetic:       -180.683136
Potential:       +9.691675
External:        +0.000000
XC:             +58.188771
Entropy (-ST):   -2.239306
Local:           -3.150269
--------------------------
Free energy:   -118.192266
Extrapolated:  -117.072613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25915    1.36609
  0   307     -0.23077    1.23740
  0   308     -0.20194    1.09752
  0   309     -0.15319    0.85511

  1   306     -0.25155    1.33271
  1   307     -0.24730    1.31371
  1   308     -0.17701    0.97320
  1   309     -0.14479    0.81426


Fermi level: -0.18237

No gap

Forces in eV/Ang:
  0 Pd    0.02572    0.02110   -0.09494
  1 Pd   -0.10724   -0.01261   -0.19396
  2 Pd   -0.08602   -0.01665   -0.05728
  3 Pd   -0.04502   -0.09640    0.03328
  4 Pd    0.00498   -0.09858    0.06116
  5 Au    0.11361    0.04073    0.08087
  6 Pd    0.01585    0.00993    0.19452
  7 Pd   -0.01180    0.00677    0.19920
  8 Pd   -0.01706   -0.00185   -0.01883
  9 Pd   -0.01923   -0.13169    0.09618
 10 Pd    0.01619   -0.02297   -0.16040
 11 Pd   -0.02974    0.01134   -0.13579
 12 Au    0.10298    0.03112    0.06768
 13 Pd    0.06106    0.07169    0.07692
 14 Pd   -0.00786    0.06847    0.07117
 15 Au    0.01299   -0.00939   -0.04609
 16 Pd    0.01359   -0.00462    0.13254
 17 Pd   -0.00466   -0.01090    0.12462
 18 Pd   -0.12578    0.00371    0.07695
 19 Pd   -0.01625    0.13316    0.04637
 20 Pd   -0.00498   -0.00191   -0.61324
 21 Pd    0.00198   -0.00843   -0.22900
 22 Au    0.05762   -0.00196   -0.28264
 23 Au    0.14173    0.07618    0.13850
 24 Pd    0.01235    0.12226   -0.04383
 25 Pd   -0.00652    0.02828    0.03670
 26 Au   -0.12760    0.06312   -0.04759
 27 Pd   -0.01405    0.03489    0.03743
 28 Pd    0.01817    0.00030    0.10551
 29 Pd    0.01307   -0.01315    0.04429
 30 Pd    0.02325   -0.00693    0.00389
 31 Pd   -0.00048    0.00932   -0.13077
 32 Pd    0.03909    0.00425   -0.23108
 33 Au   -0.10771   -0.06628    0.15902
 34 Pd   -0.07827   -0.13425    0.01064
 35 Au   -0.01362   -0.07820   -0.02974
 36 Pd    0.02472   -0.00247    0.07349
 37 Pd   -0.03815   -0.01263    0.15661
 38 Pd    0.02462   -0.02774    0.18044
 39 Pd    0.12738    0.01132    0.04125
 40 Pd    0.01955    0.01141    0.05151

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001724    0.007312    9.997811    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.965396    2.004756    9.984684    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996599    2.002951   11.972643    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.973809    0.002742   11.968180    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971538   -0.010786   14.037952    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.961308    1.990502   14.040856    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987734    2.001519   16.079245    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993355    0.000865   16.096521    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987821    0.001245   17.986853    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991189    1.992245   18.049035    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000477    4.003171    9.987804    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991442    6.017044    9.977500    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.981270    6.019821   11.976625    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.969820    4.005505   11.952499    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.972208    4.019643   14.036042    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.971975    6.034680   14.046692    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973372    6.019697   16.060844    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979080    4.010109   16.083964    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974393    4.010646   18.039810    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991978    6.030573   18.039123    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993188    4.009798   19.809563    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990498   -0.012668    9.964972    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.012115    2.006097    9.902719    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.989630    1.993032   11.961547    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.998907   -0.006418   11.986725    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.015904   -0.015055   14.052134    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.013332    1.990092   14.030331    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000333    1.991417   16.082704    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983889   -0.015264   16.051962    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998599   -0.001622   17.996884    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.986100    2.007659   17.996963    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988768    4.023296    9.971540    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.986297    6.016555    9.970074    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.006344    6.030046   11.961941    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.004789    4.016517   11.978570    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.018082    4.025276   14.052423    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.001613    6.031969   14.057039    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.010427    6.032295   16.081928    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.000707    4.023321   16.095841    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.011985    4.012463   18.038456    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.985396    6.014617   17.998140    ( 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 12:17:16  -138.526307  -1.50
iter:   2 12:18:06  -255.632722  -0.50  -1.56
iter:   3 12:18:59  -127.640878  -1.27  -1.12
iter:   4 12:20:00  -118.359579  -1.87  -1.86
iter:   5 12:21:00  -117.562156  -2.65  -2.28
iter:   6 12:21:59  -117.282278  -2.98  -2.44
iter:   7 12:22:59  -117.225012  -3.46  -2.61
iter:   8 12:23:58  -117.279970c -3.73  -2.78
iter:   9 12:24:55  -117.183649c -3.93  -2.62
iter:  10 12:25:53  -117.190177c -4.20  -3.02
iter:  11 12:26:47  -117.176091c -4.71  -3.00
iter:  12 12:27:45  -117.178219c -5.10  -3.20
iter:  13 12:28:43  -117.171791c -4.69  -3.20
iter:  14 12:29:39  -117.176638c -5.16  -3.39
iter:  15 12:30:38  -117.171661c -5.17  -3.44
iter:  16 12:31:35  -117.170578c -5.60  -3.37
iter:  17 12:32:33  -117.171890c -5.39  -3.52
iter:  18 12:33:30  -117.170338c -6.02  -3.86
iter:  19 12:34:26  -117.171434c -6.03  -3.78
iter:  20 12:35:25  -117.170814c -6.36  -4.07c
iter:  21 12:36:22  -117.171533c -6.56  -4.18c
iter:  22 12:37:17  -117.171106c -6.59  -4.17c
iter:  23 12:38:15  -117.171032c -7.08  -4.46c
iter:  24 12:39:12  -117.171249c -7.32  -4.55c
iter:  25 12:40:09  -117.170977c -7.14  -4.50c
iter:  26 12:41:07  -117.171160c -7.54c -4.63c

Converged after 26 iterations.

Dipole moment: (-1.290773, 2.323194, 0.207591) |e|*Ang

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

Kinetic:       -185.950635
Potential:      +14.117067
External:        +0.000000
XC:             +58.886393
Entropy (-ST):   -2.236561
Local:           -3.105704
--------------------------
Free energy:   -118.289441
Extrapolated:  -117.171160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26719    1.36858
  0   307     -0.23826    1.23752
  0   308     -0.20309    1.06622
  0   309     -0.16384    0.87075

  1   306     -0.25318    1.30658
  1   307     -0.24059    1.24849
  1   308     -0.18539    0.97780
  1   309     -0.15353    0.82046


Fermi level: -0.18983

No gap

Forces in eV/Ang:
  0 Pd   -0.00349   -0.02466   -0.10803
  1 Pd    0.01656   -0.00971   -0.06907
  2 Pd   -0.01950    0.01751    0.03974
  3 Pd    0.07107    0.05094    0.03926
  4 Pd    0.02092    0.05113    0.06612
  5 Au    0.01005    0.00627    0.01912
  6 Pd    0.00320    0.01806   -0.05367
  7 Pd    0.00217   -0.00176   -0.03849
  8 Pd   -0.05418   -0.01550    0.14813
  9 Pd    0.00967   -0.19936    0.01205
 10 Pd   -0.00369    0.03170   -0.09468
 11 Pd   -0.01022    0.00414   -0.10667
 12 Au   -0.06290   -0.04874   -0.00789
 13 Pd    0.04296   -0.02724    0.06280
 14 Pd    0.00670   -0.01943    0.05293
 15 Au    0.07572   -0.03650    0.07693
 16 Pd    0.06952   -0.02721    0.02773
 17 Pd    0.02746    0.01460    0.04040
 18 Pd   -0.17805    0.01572    0.02500
 19 Pd   -0.02007    0.18317   -0.00941
 20 Pd   -0.00089    0.01137   -0.06359
 21 Pd    0.00837    0.02235   -0.07007
 22 Au   -0.03664   -0.00103   -0.15758
 23 Au    0.00155   -0.01717   -0.05946
 24 Pd   -0.04843    0.01642   -0.07739
 25 Pd   -0.03038    0.00644    0.02023
 26 Au    0.00266    0.02981    0.07079
 27 Pd   -0.00518    0.04795   -0.03912
 28 Pd   -0.00497    0.05910   -0.01117
 29 Pd    0.05281    0.01272    0.16235
 30 Pd   -0.00939   -0.04865    0.12595
 31 Pd    0.01061   -0.01862   -0.06267
 32 Pd    0.01808   -0.00144   -0.05833
 33 Au    0.04256    0.00097    0.04841
 34 Pd   -0.02507   -0.00545   -0.04946
 35 Au   -0.02556    0.01663    0.05766
 36 Pd   -0.04944   -0.04497    0.00119
 37 Pd   -0.05976   -0.06673   -0.04140
 38 Pd   -0.03562   -0.04304   -0.04057
 39 Pd    0.18531   -0.00473   -0.02766
 40 Pd    0.01508    0.04488    0.17911

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003464    0.005715    9.982661    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.961672    2.003246    9.970417    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993368    2.004363   11.972237    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.978902    0.006961   11.969199    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972173   -0.008177   14.050305    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.961224    1.990394   14.048420    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988409    2.003417   16.084566    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993315    0.000908   16.105765    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980982   -0.000485   17.999884    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991619    1.964177   18.055783    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001835    4.005510    9.971612    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989315    6.017868    9.959227    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.975289    6.015146   11.973812    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.973466    4.003235   11.955435    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970953    4.019883   14.046830    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978689    6.032298   14.058974    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980167    6.016765   16.072276    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980522    4.011504   16.099428    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948907    4.012559   18.046585    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989046    6.056878   18.041067    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992918    4.010974   19.762957    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990524   -0.011692    9.947502    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.012491    2.006008    9.866407    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.991841    1.991231   11.952430    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995337   -0.002519   11.974399    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014131   -0.015429   14.060172    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.014403    1.993221   14.039936    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999552    1.996224   16.086675    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983835   -0.010048   16.057148    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005082   -0.000597   18.014170    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985893    2.002004   18.009055    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988804    4.022751    9.957890    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.989717    6.016503    9.954546    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.009847    6.030299   11.966097    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.002668    4.013558   11.969800    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.016978    4.027199   14.063457    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998515    6.028421   14.064212    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003833    6.025982   16.088176    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.999137    4.019066   16.104346    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.038257    4.012337   18.038046    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.987923    6.019981   18.017718    ( 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 12:42:33  -122.248681  -2.01
iter:   2 12:43:30  -167.569116  -1.26  -1.89
iter:   3 12:44:28  -121.481551  -1.91  -1.39
iter:   4 12:45:25  -117.403548  -2.31  -2.00
iter:   5 12:46:23  -117.289069  -3.31  -2.57
iter:   6 12:47:22  -117.327855c -3.65  -2.70
iter:   7 12:48:18  -117.236705c -4.00  -2.63
iter:   8 12:49:16  -117.230192c -4.22  -2.94
iter:   9 12:50:14  -117.221610c -4.41  -3.03
iter:  10 12:51:10  -117.216317c -4.69  -3.20
iter:  11 12:52:09  -117.214394c -5.36  -3.37
iter:  12 12:53:06  -117.218198c -5.38  -3.48
iter:  13 12:54:04  -117.212655c -5.22  -3.41
iter:  14 12:55:02  -117.213707c -5.78  -3.60
iter:  15 12:55:59  -117.212275c -6.11  -3.82
iter:  16 12:56:57  -117.212413c -6.05  -3.71
iter:  17 12:57:54  -117.212960c -5.93  -3.95
iter:  18 12:58:50  -117.212716c -6.71  -4.22c
iter:  19 12:59:50  -117.213045c -6.83  -4.32c
iter:  20 13:00:47  -117.212638c -6.70  -4.28c
iter:  21 13:01:43  -117.212940c -7.35  -4.57c
iter:  22 13:02:42  -117.212653c -7.28  -4.52c
iter:  23 13:03:39  -117.212679c -7.56c -4.66c

Converged after 23 iterations.

Dipole moment: (-1.041952, 1.657434, 0.197860) |e|*Ang

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

Kinetic:       -190.956552
Potential:      +18.246265
External:        +0.000000
XC:             +59.737039
Entropy (-ST):   -2.228980
Local:           -3.124941
--------------------------
Free energy:   -118.327169
Extrapolated:  -117.212679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27624    1.36606
  0   307     -0.25006    1.24773
  0   308     -0.20958    1.05055
  0   309     -0.17137    0.86045

  1   306     -0.25754    1.28249
  1   307     -0.24019    1.20086
  1   308     -0.19670    0.98615
  1   309     -0.16523    0.83048


Fermi level: -0.19947

No gap

Forces in eV/Ang:
  0 Pd   -0.00070   -0.01815   -0.03143
  1 Pd    0.01963    0.00172   -0.01081
  2 Pd   -0.02201    0.00664   -0.00540
  3 Pd    0.01126   -0.00705    0.01201
  4 Pd    0.00842   -0.00809   -0.01816
  5 Au    0.01937    0.02020   -0.02021
  6 Pd    0.01125    0.00823   -0.01079
  7 Pd    0.01520    0.01807   -0.07770
  8 Pd   -0.06461    0.00142    0.11557
  9 Pd    0.00464   -0.08637   -0.01944
 10 Pd    0.00394    0.01153   -0.02963
 11 Pd    0.01065    0.00146    0.00295
 12 Au    0.01149    0.00775    0.01972
 13 Pd    0.01525   -0.00508    0.01331
 14 Pd    0.01879    0.00208    0.00395
 15 Au   -0.02032   -0.00772   -0.02065
 16 Pd   -0.01479   -0.00141   -0.00432
 17 Pd    0.00166   -0.02361    0.10093
 18 Pd   -0.07723   -0.00524   -0.00349
 19 Pd    0.00026    0.07764    0.00504
 20 Pd    0.01304    0.01231    0.04918
 21 Pd    0.00040   -0.00365   -0.01410
 22 Au   -0.01965    0.00440   -0.05248
 23 Au    0.01598    0.00683   -0.04021
 24 Pd   -0.00748    0.01945   -0.03613
 25 Pd    0.00424    0.02787   -0.01121
 26 Au   -0.02616    0.00366   -0.02401
 27 Pd   -0.00876   -0.00936   -0.00776
 28 Pd   -0.02339   -0.01329    0.00916
 29 Pd    0.06481    0.00205    0.09376
 30 Pd   -0.00593   -0.06005    0.10711
 31 Pd    0.00081   -0.00153   -0.01070
 32 Pd   -0.01167   -0.00160   -0.01096
 33 Au    0.01293    0.00499   -0.04643
 34 Pd   -0.02268   -0.02857   -0.04315
 35 Au   -0.00829   -0.03588   -0.02531
 36 Pd   -0.00473   -0.00215   -0.01178
 37 Pd    0.02997    0.01454    0.01365
 38 Pd   -0.01279    0.01206   -0.06917
 39 Pd    0.07306   -0.00414   -0.00941
 40 Pd   -0.00658    0.05831    0.09430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.004469    0.003183    9.973642    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.961710    2.002981    9.963372    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989214    2.005456   11.969851    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980802    0.006565   11.970026    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972946   -0.009633   14.052395    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.963475    1.992894   14.049200    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.990227    2.004978   16.087962    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995319    0.003491   16.101586    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.970132   -0.000711   18.017922    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992161    1.943544   18.056458    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003276    4.007296    9.961789    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989956    6.018385    9.953156    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.975731    6.015314   11.975221    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976085    4.002213   11.956675    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.972603    4.020989   14.051562    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976963    6.031193   14.060312    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.979472    6.015888   16.077117    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980584    4.008509   16.120641    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.930231    4.012353   18.049020    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988146    6.075887   18.043189    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994600    4.012933   19.745826    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990295   -0.012443    9.938237    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.011287    2.006603    9.844338    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.995218    1.991758   11.943827    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994016    0.001763   11.965221    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014802   -0.012024   14.062431    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.011320    1.994416   14.039519    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998089    1.995925   16.089235    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.980747   -0.011052   16.061721    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.015809   -0.000187   18.031076    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985289    1.992254   18.026181    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988557    4.022894    9.950968    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.989381    6.016304    9.946390    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.012109    6.031109   11.960268    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.999246    4.008159   11.960652    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.016125    4.022746   14.064132    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997875    6.027727   14.066578    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.006394    6.026815   16.095041    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997752    4.019874   16.101005    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.056539    4.011861   18.037496    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.987898    6.029462   18.035392    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:05:05  -118.209417  -2.40
iter:   2 13:06:03  -128.104621  -2.05  -2.23
iter:   3 13:07:00  -117.693706  -2.45  -1.75
iter:   4 13:07:57  -117.247488  -3.11  -2.44
iter:   5 13:08:57  -117.250256  -3.90  -2.98
iter:   6 13:09:54  -117.237735c -4.33  -3.01
iter:   7 13:10:51  -117.233369c -4.91  -3.11
iter:   8 13:11:51  -117.230368c -4.70  -3.32
iter:   9 13:12:48  -117.230464c -5.13  -3.53
iter:  10 13:13:47  -117.229088c -5.57  -3.61
iter:  11 13:14:47  -117.229935c -5.63  -3.64
iter:  12 13:15:46  -117.229920c -5.91  -3.85
iter:  13 13:16:36  -117.228813c -6.29  -4.07c
iter:  14 13:17:32  -117.229256c -6.41  -3.86
iter:  15 13:18:30  -117.229183c -6.39  -4.19c
iter:  16 13:19:29  -117.229570c -6.71  -4.36c
iter:  17 13:20:28  -117.229304c -7.30  -4.43c
iter:  18 13:21:26  -117.229474c -7.21  -4.55c
iter:  19 13:22:26  -117.229591c -7.45c -4.67c

Converged after 19 iterations.

Dipole moment: (-0.847051, 1.456425, 0.190909) |e|*Ang

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

Kinetic:       -194.779221
Potential:      +21.423578
External:        +0.000000
XC:             +60.377978
Entropy (-ST):   -2.223244
Local:           -3.140305
--------------------------
Free energy:   -118.341213
Extrapolated:  -117.229591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28290    1.36596
  0   307     -0.25767    1.25204
  0   308     -0.21525    1.04547
  0   309     -0.17452    0.84318

  1   306     -0.26500    1.28604
  1   307     -0.24260    1.18027
  1   308     -0.20572    0.99783
  1   309     -0.17450    0.84306


Fermi level: -0.20615

No gap

Forces in eV/Ang:
  0 Pd    0.00218   -0.01201    0.00579
  1 Pd    0.01260    0.00104    0.02062
  2 Pd    0.00360    0.00092   -0.02047
  3 Pd    0.00041    0.00688   -0.00863
  4 Pd   -0.01741    0.01897   -0.02516
  5 Au   -0.00629    0.02000   -0.03209
  6 Pd   -0.03223   -0.02767    0.00229
  7 Pd   -0.00295   -0.00899   -0.02595
  8 Pd   -0.02283    0.00533    0.04066
  9 Pd    0.00281   -0.00260    0.02412
 10 Pd    0.00794    0.01279    0.01331
 11 Pd    0.00321   -0.00290    0.03037
 12 Au   -0.01364   -0.00539   -0.01448
 13 Pd   -0.00607    0.00044   -0.01357
 14 Pd    0.00846   -0.01170   -0.01597
 15 Au    0.02596   -0.02810    0.00207
 16 Pd   -0.02040    0.02581    0.01270
 17 Pd    0.01273    0.00852    0.05308
 18 Pd   -0.00573   -0.00583    0.02109
 19 Pd    0.00193    0.01310    0.01498
 20 Pd    0.01083   -0.00136    0.02962
 21 Pd   -0.00661   -0.00171   -0.00009
 22 Au   -0.00233   -0.00013   -0.01166
 23 Au   -0.00928   -0.00842   -0.03092
 24 Pd    0.01115   -0.00426   -0.01362
 25 Pd    0.00533   -0.00470   -0.03978
 26 Au    0.01412   -0.01956   -0.01669
 27 Pd    0.02425   -0.02200    0.02283
 28 Pd    0.00885    0.00650    0.00093
 29 Pd    0.02281    0.00329    0.04375
 30 Pd   -0.00332   -0.02249    0.03977
 31 Pd   -0.00958    0.00345   -0.00812
 32 Pd    0.00284   -0.00255    0.01442
 33 Au    0.00681    0.00083   -0.01001
 34 Pd    0.01265    0.01006   -0.02248
 35 Au   -0.02646    0.02090   -0.02158
 36 Pd   -0.01279    0.00529   -0.04319
 37 Pd    0.01024    0.01619   -0.00414
 38 Pd   -0.00513    0.00009   -0.02235
 39 Pd    0.00374   -0.00718    0.02408
 40 Pd   -0.00297    0.01893    0.04307

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005089    0.001084    9.971435    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.962866    2.002952    9.963188    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988254    2.005814   11.966586    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981358    0.007116   11.969409    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971008   -0.007806   14.050258    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.963732    1.996204   14.045782    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986632    2.001937   16.089752    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995351    0.002959   16.098174    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.964468   -0.000158   18.027681    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992590    1.937076   18.060195    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004680    4.009345    9.960098    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990325    6.018205    9.954537    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.974308    6.014610   11.973960    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976355    4.002253   11.955814    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974031    4.019997   14.051180    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.980232    6.027190   14.061016    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977069    6.018834   16.080597    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982298    4.008924   16.132990    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.923926    4.011649   18.052729    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988026    6.083260   18.045762    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.996328    4.013242   19.742411    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989442   -0.012785    9.934736    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.010855    2.006708    9.835801    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.995463    1.991081   11.938312    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994998    0.002825   11.960867    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.015486   -0.011704   14.058180    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.011856    1.992611   14.037397    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000752    1.993418   16.092776    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981236   -0.010215   16.063348    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.021419    0.000315   18.041334    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984802    1.986953   18.035641    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987318    4.023340    9.947473    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.989927    6.015949    9.945028    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.013170    6.031103   11.958589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.999624    4.007569   11.955545    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.012414    4.024109   14.061681    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996026    6.028053   14.062012    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.007853    6.028731   16.096676    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996765    4.019768   16.098142    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.062540    4.010875   18.040519    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.987671    6.034254   18.045843    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:23:45  -117.879366  -2.92
iter:   2 13:24:40  -129.814850  -1.99  -2.26
iter:   3 13:25:35  -118.059910  -2.50  -1.72
iter:   4 13:26:34  -117.290746  -3.09  -2.33
iter:   5 13:27:32  -117.238911  -3.87  -2.92
iter:   6 13:28:28  -117.244287c -4.75  -3.18
iter:   7 13:29:20  -117.235590c -5.22  -3.30
iter:   8 13:30:12  -117.234146c -5.13  -3.53
iter:   9 13:31:03  -117.233747c -5.50  -3.68
iter:  10 13:32:02  -117.233948c -6.10  -3.82
iter:  11 13:33:02  -117.234413c -6.05  -3.90
iter:  12 13:33:58  -117.233232c -6.33  -4.06c
iter:  13 13:34:56  -117.234876c -6.26  -3.89
iter:  14 13:35:52  -117.234306c -6.87  -4.05c
iter:  15 13:36:49  -117.234092c -6.74  -4.31c
iter:  16 13:37:44  -117.233976c -7.17  -4.54c
iter:  17 13:38:43  -117.233954c -7.45c -4.71c

Converged after 17 iterations.

Dipole moment: (-0.744014, 1.329955, 0.188848) |e|*Ang

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

Kinetic:       -196.527652
Potential:      +22.866302
External:        +0.000000
XC:             +60.681348
Entropy (-ST):   -2.222079
Local:           -3.142912
--------------------------
Free energy:   -118.344994
Extrapolated:  -117.233954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28576    1.36669
  0   307     -0.26042    1.25232
  0   308     -0.21807    1.04608
  0   309     -0.17577    0.83611

  1   306     -0.26930    1.29336
  1   307     -0.24489    1.17830
  1   308     -0.20994    1.00548
  1   309     -0.17877    0.85076


Fermi level: -0.20885

No gap

Forces in eV/Ang:
  0 Pd    0.00422   -0.00258    0.00203
  1 Pd    0.00000    0.00073    0.00594
  2 Pd    0.00611    0.00129   -0.02311
  3 Pd   -0.00988   -0.00285   -0.00400
  4 Pd    0.01136   -0.00644   -0.02285
  5 Au   -0.00899    0.00520    0.00698
  6 Pd   -0.00164   -0.00825    0.00361
  7 Pd   -0.00367    0.00442   -0.00110
  8 Pd    0.00745    0.00588    0.01644
  9 Pd   -0.00357    0.00731    0.01327
 10 Pd    0.00682    0.00155    0.00276
 11 Pd    0.00199   -0.00068    0.01495
 12 Au    0.00573    0.00195    0.00452
 13 Pd   -0.00897    0.00025   -0.01843
 14 Pd    0.00048   -0.00240   -0.00093
 15 Au   -0.01920    0.00163    0.00898
 16 Pd   -0.01295    0.00908   -0.00458
 17 Pd   -0.00241   -0.00299    0.01688
 18 Pd    0.00969   -0.00528    0.01228
 19 Pd    0.00282   -0.00517    0.01672
 20 Pd    0.00444    0.00119    0.02085
 21 Pd   -0.00463   -0.00665   -0.00311
 22 Au    0.00655    0.00020    0.00230
 23 Au    0.00478    0.00220   -0.01058
 24 Pd    0.00537   -0.00189   -0.01472
 25 Pd    0.00003    0.00085   -0.02311
 26 Au   -0.00741    0.00879   -0.01913
 27 Pd    0.00727   -0.01126    0.00080
 28 Pd   -0.00224   -0.00886   -0.01144
 29 Pd   -0.00475   -0.00304    0.01547
 30 Pd    0.00051    0.00618    0.01993
 31 Pd   -0.00774    0.00546   -0.01014
 32 Pd   -0.00083   -0.00065    0.00052
 33 Au    0.00431    0.00322   -0.01654
 34 Pd    0.00311   -0.00320   -0.00705
 35 Au    0.00876   -0.01109    0.00073
 36 Pd    0.00019    0.00210   -0.01828
 37 Pd    0.01740    0.01428    0.00416
 38 Pd   -0.00204    0.00521    0.00100
 39 Pd   -0.00316   -0.00009    0.02008
 40 Pd   -0.00619   -0.00744    0.01216

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.705    23.704   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    109.597   109.597   1.3% ||
Hamiltonian:                                16.468     0.084   0.0% |
 Atomic:                                     4.521     3.648   0.0% |
  XC Correction:                             0.873     0.873   0.0% |
 Calculate atomic Hamiltonians:              7.788     7.788   0.1% |
 Communicate:                                0.053     0.053   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 3.969     3.969   0.0% |
LCAO initialization:                       100.495     0.643   0.0% |
 LCAO eigensolver:                          10.110     0.015   0.0% |
  Calculate projections:                     0.054     0.054   0.0% |
  DenseAtomicCorrection:                     0.047     0.047   0.0% |
  Distribute overlap matrix:                 0.026     0.026   0.0% |
  Orbital Layouts:                           0.606     0.606   0.0% |
  Potential matrix:                          9.277     9.277   0.1% |
  Sum over cells:                            0.085     0.085   0.0% |
 LCAO to grid:                              87.531    87.531   1.0% |
 Set positions (LCAO WFS):                   2.211     0.557   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.165     1.165   0.0% |
  ST tci:                                    0.416     0.416   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.691     0.691   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                                8362.294   912.736  10.5% |---|
 Davidson:                                6411.891  1142.817  13.2% |----|
  Apply H:                                 642.571   627.684   7.3% |--|
   HMM T:                                   14.887    14.887   0.2% |
  Subspace diag:                          1110.001     0.057   0.0% |
   calc_h_matrix:                          830.197   162.198   1.9% ||
    Apply H:                               667.999   651.903   7.5% |--|
     HMM T:                                 16.096    16.096   0.2% |
   diagonalize:                             18.906    18.906   0.2% |
   rotate_psi:                             260.841   260.841   3.0% ||
  calc. matrices:                         2265.665   933.110  10.8% |---|
   Apply H:                               1332.555  1301.097  15.0% |-----|
    HMM T:                                  31.458    31.458   0.4% |
  diagonalize:                             783.972   783.972   9.1% |---|
  rotate_psi:                              466.864   466.864   5.4% |-|
 Density:                                  628.168     0.011   0.0% |
  Atomic density matrices:                   2.188     2.188   0.0% |
  Mix:                                     236.041   236.041   2.7% ||
  Multipole moments:                         0.137     0.137   0.0% |
  Pseudo density:                          389.791   389.781   4.5% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              390.008     2.238   0.0% |
  Atomic:                                  114.192    93.495   1.1% |
   XC Correction:                           20.697    20.697   0.2% |
  Calculate atomic Hamiltonians:           184.036   184.036   2.1% ||
  Communicate:                               0.080     0.080   0.0% |
  Poisson:                                   1.372     1.372   0.0% |
  XC 3D grid:                               88.091    88.091   1.0% |
 Orthonormalize:                            19.490     0.004   0.0% |
  calc_s_matrix:                             2.684     2.684   0.0% |
  inverse-cholesky:                          0.497     0.497   0.0% |
  projections:                              11.207    11.207   0.1% |
  rotate_psi_s:                              5.098     5.098   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      39.258    39.258   0.5% |
-------------------------------------------------------------------
Total:                                              8652.565 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:39:01 2023
