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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 11:14:47 2023
Arch:   x86_64
Pid:    62475
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: -8282309.293808

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.65 MiB
  Calculator: 511.83 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: 442.70 MiB
      Arrays psit_nG: 202.25 MiB
      Eigensolver: 226.63 MiB
      Projections: 2.12 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: 471
Number of bands in calculation: 377
Number of valence electrons: 621
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Au Au     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 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 Au     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 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 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 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 11:17:00  -152.630609
iter:   2 11:17:45  -143.607449  -1.30  -1.21
iter:   3 11:18:31  -147.150001  -1.50  -1.27
iter:   4 11:19:17  -164.354256  -1.00  -1.26
iter:   5 11:20:03  -143.254613  -0.56  -1.25
iter:   6 11:20:49  -127.942274  -1.60  -1.66
iter:   7 11:21:34  -120.314726  -1.53  -1.78
iter:   8 11:22:21  -120.040455  -2.56  -1.81
iter:   9 11:23:07  -120.497640  -2.24  -1.89
iter:  10 11:23:52  -118.169538  -2.33  -1.93
iter:  11 11:24:38  -118.017932  -2.51  -2.13
iter:  12 11:25:24  -118.075994c -3.09  -2.22
iter:  13 11:26:10  -117.854853c -3.29  -2.22
iter:  14 11:26:55  -117.753684  -2.92  -2.30
iter:  15 11:27:41  -117.740227c -3.59  -2.42
iter:  16 11:28:26  -118.009663c -3.55  -2.54
iter:  17 11:29:12  -117.720737c -3.61  -2.38
iter:  18 11:29:57  -117.701770c -4.02  -2.81
iter:  19 11:30:43  -117.699239c -4.47  -3.18
iter:  20 11:31:28  -117.699454c -5.01  -3.32
iter:  21 11:32:13  -117.697505c -5.32  -3.35
iter:  22 11:32:59  -117.698046c -5.41  -3.50
iter:  23 11:33:44  -117.697325c -5.37  -3.53
iter:  24 11:34:29  -117.697162c -6.18  -3.63
iter:  25 11:35:14  -117.697150c -6.04  -3.75
iter:  26 11:35:58  -117.697143c -6.08  -3.90
iter:  27 11:36:37  -117.697282c -6.57  -4.14c
iter:  28 11:37:22  -117.697115c -6.87  -4.18c
iter:  29 11:38:07  -117.697146c -7.06  -4.23c
iter:  30 11:38:53  -117.697165c -7.09  -4.35c
iter:  31 11:39:37  -117.697149c -7.22  -4.39c
iter:  32 11:40:22  -117.697162c -7.71c -4.49c

Converged after 32 iterations.

Dipole moment: (-3.776901, -0.017586, 0.216865) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -185.364208
Potential:       +9.019994
External:        +0.000000
XC:             +63.136298
Entropy (-ST):   -2.354529
Local:           -3.311982
--------------------------
Free energy:   -118.874427
Extrapolated:  -117.697162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.29195    1.45354
  0   309     -0.24362    1.24258
  0   310     -0.21992    1.12830
  0   311     -0.19191    0.98894

  1   308     -0.22578    1.15702
  1   309     -0.20299    1.04433
  1   310     -0.19437    1.00128
  1   311     -0.18915    0.97517


Fermi level: -0.19412

No gap

Forces in eV/Ang:
  0 Pd   -0.12157   -0.00268    0.11803
  1 Pd    0.07668   -0.07791   -0.04752
  2 Pd   -0.24571   -0.17749    0.02026
  3 Au    0.01325   -0.00544   -0.12095
  4 Pd    0.00948    0.00580    0.01091
  5 Pd   -0.00512   -0.10014    0.13198
  6 Au   -0.03227   -0.22725   -0.08697
  7 Pd    0.13369   -0.13061    0.21189
  8 Pd    0.00876   -0.12885   -0.11585
  9 Pd    0.24599   -0.07612    0.18193
 10 Au   -0.17385    0.00679   -0.46978
 11 Pd    0.06620    0.07419   -0.07203
 12 Pd   -0.12330    0.17828   -0.09548
 13 Au    0.05375    0.00307   -0.14602
 14 Pd    0.03924   -0.01324   -0.02040
 15 Pd   -0.15191    0.11012    0.27739
 16 Pd    0.09799    0.18810    0.05797
 17 Pd    0.17241    0.12156    0.04081
 18 Au   -0.09565    0.16772    0.74788
 19 Pd    0.10910    0.07503    0.07894
 20 Pd    0.06142    0.00844   -1.04325
 21 Pd    0.11478    0.00590    0.09387
 22 Pd   -0.08447   -0.07889    0.17768
 23 Pd    0.24875   -0.14498   -0.20372
 24 Pd   -0.01428    0.11363   -0.19586
 25 Pd   -0.00979    0.14819    0.12976
 26 Pd    0.00876   -0.12984   -0.13918
 27 Pd    0.04042   -0.15835    0.18165
 28 Pd   -0.13110   -0.01075    0.17624
 29 Pd   -0.01361    0.00514   -0.22566
 30 Pd   -0.23209   -0.09262   -0.05857
 31 Pd    0.11918   -0.00304    0.07104
 32 Pd   -0.08446    0.08100    0.14980
 33 Pd    0.14228    0.13823   -0.31975
 34 Pd   -0.04362   -0.11244   -0.20826
 35 Au   -0.00986   -0.17919    0.16413
 36 Au    0.18460    0.17392    0.00186
 37 Pd   -0.07842    0.16202    0.30175
 38 Pd   -0.14628    0.00177    0.30903
 39 Pd   -0.03465   -0.01310    0.10206
 40 Pd   -0.10422    0.09440   -0.16276

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976052   -0.000268   10.011803    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001325    1.997656    9.995248    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.963638    1.987698   12.007473    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.994981   -0.000544   11.993353    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989158    0.000580   14.011986    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993144    1.995433   14.024093    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.984982    1.982723   16.007646    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007026   -0.013061   16.037531    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989085   -0.012885   18.010205    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.018256    1.997835   18.039983    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.970824    4.011574    9.953022    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000276    6.023761    9.992797    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975880    6.034170   11.995899    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.999032    4.011202   11.990846    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992133    4.009571   14.008855    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978466    6.027354   14.038633    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998008    6.035152   16.022139    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.010898    4.023051   16.020423    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.978644    4.027667   18.096578    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.004567    6.023845   18.029684    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999798    4.011738   19.922912    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.010582    0.000590   10.009387    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974315    1.997558   10.017768    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.023979    1.990949   11.985075    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981334    0.011363   11.985861    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998125    0.014819   14.023871    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983638    1.992464   13.996976    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003146    1.989612   16.034507    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.969652   -0.001075   16.033966    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997743    0.000514   17.999223    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.959553    1.996186   18.015932    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.011022    4.010591   10.007104    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974316    6.024442   10.014980    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013331    6.030165   11.973472    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978400    3.999651   11.984621    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.998117    3.992976   14.027308    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.001222    6.033734   14.011081    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.991262    6.032544   16.046518    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968134    4.011072   16.047245    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.995639    4.009585   18.031996    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.972339    6.025782   18.005514    ( 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 11:42:08  -125.533993  -1.51
iter:   2 11:43:25  -172.145679  -1.10  -1.79
iter:   3 11:44:45  -122.993421  -1.63  -1.37
iter:   4 11:45:31  -118.781996  -2.12  -1.95
iter:   5 11:46:19  -118.306248  -2.77  -2.29
iter:   6 11:47:05  -118.115153  -3.63  -2.38
iter:   7 11:47:52  -117.971007  -3.13  -2.55
iter:   8 11:48:39  -117.955141c -4.19  -2.76
iter:   9 11:49:26  -117.940308c -3.89  -2.85
iter:  10 11:50:13  -117.935496c -4.02  -2.97
iter:  11 11:51:01  -117.933318c -4.68  -3.14
iter:  12 11:51:48  -117.942605c -4.98  -3.20
iter:  13 11:52:33  -117.933316c -4.94  -3.09
iter:  14 11:53:21  -117.931876c -4.77  -3.25
iter:  15 11:54:07  -117.932099c -5.28  -3.51
iter:  16 11:54:54  -117.931701c -5.43  -3.65
iter:  17 11:55:41  -117.931621c -5.66  -3.70
iter:  18 11:56:28  -117.931422c -5.80  -3.81
iter:  19 11:57:15  -117.931381c -6.02  -3.64
iter:  20 11:58:02  -117.931006c -6.17  -3.85
iter:  21 11:58:49  -117.930898c -6.56  -3.99
iter:  22 11:59:36  -117.930851c -6.24  -4.04c
iter:  23 12:00:22  -117.930828c -6.72  -4.13c
iter:  24 12:01:09  -117.931180c -6.58  -4.11c
iter:  25 12:01:53  -117.930914c -7.16  -4.16c
iter:  26 12:02:40  -117.931010c -6.90  -4.36c
iter:  27 12:03:27  -117.931008c -7.06  -4.53c
iter:  28 12:04:14  -117.930967c -7.33  -4.58c
iter:  29 12:05:01  -117.930962c -7.52c -4.71c

Converged after 29 iterations.

Dipole moment: (-3.912290, -0.033999, 0.208033) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -190.665578
Potential:      +13.745313
External:        +0.000000
XC:             +63.482800
Entropy (-ST):   -2.361673
Local:           -3.312660
--------------------------
Free energy:   -119.111799
Extrapolated:  -117.930962

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.29248    1.43448
  0   309     -0.24868    1.24153
  0   310     -0.21965    1.10092
  0   311     -0.19831    0.99453

  1   308     -0.22594    1.13192
  1   309     -0.20968    1.05134
  1   310     -0.19697    0.98784
  1   311     -0.18565    0.93138


Fermi level: -0.19940

No gap

Forces in eV/Ang:
  0 Pd   -0.05723    0.00805   -0.00600
  1 Pd    0.00275   -0.01809   -0.01579
  2 Pd    0.01870    0.03737   -0.03422
  3 Au    0.03219    0.00343    0.03210
  4 Pd    0.03357    0.00809   -0.00740
  5 Pd    0.01635   -0.03483   -0.00110
  6 Au    0.02090    0.12456    0.16835
  7 Pd    0.02298    0.01204    0.11878
  8 Pd    0.00847   -0.04553   -0.01082
  9 Pd    0.04412   -0.11273   -0.02183
 10 Au   -0.04150   -0.00619   -0.22794
 11 Pd   -0.00224    0.01790   -0.06988
 12 Pd    0.00861   -0.03862   -0.08476
 13 Au   -0.04889    0.00143   -0.04854
 14 Pd   -0.01081   -0.01347    0.01234
 15 Pd    0.03390    0.01613   -0.00506
 16 Pd    0.00119   -0.05688    0.11417
 17 Pd   -0.08648   -0.02314    0.16608
 18 Au   -0.25835   -0.00248    0.13575
 19 Pd    0.03733    0.12820    0.03461
 20 Pd    0.16128    0.01391   -0.45091
 21 Pd    0.04935    0.01370   -0.07278
 22 Pd   -0.01989   -0.04141   -0.03820
 23 Pd   -0.01806   -0.02142   -0.00762
 24 Pd   -0.02827   -0.02421    0.00593
 25 Pd   -0.01447   -0.00592    0.00636
 26 Pd   -0.00391   -0.01721    0.01957
 27 Pd   -0.00129   -0.01797    0.04652
 28 Pd   -0.02689   -0.01014    0.01825
 29 Pd   -0.00845    0.00652    0.03810
 30 Pd   -0.06632   -0.03722    0.01353
 31 Pd    0.05699   -0.01310   -0.01595
 32 Pd   -0.02021    0.04461    0.00409
 33 Pd    0.02862    0.00004    0.07517
 34 Pd    0.01720    0.03612    0.00884
 35 Au    0.06832    0.05983   -0.01367
 36 Au   -0.07906   -0.04075    0.02171
 37 Pd    0.03843   -0.00880   -0.00216
 38 Pd    0.04656    0.00740    0.14724
 39 Pd    0.10166   -0.00779    0.01931
 40 Pd   -0.04872    0.05839   -0.03741

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.966598    0.000673   10.013376    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003169    1.993894    9.992366    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.961130    1.988834   12.003642    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.999217   -0.000227   11.994947    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.993491    0.001693   14.011286    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995063    1.989167   14.026545    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.986930    1.993654   16.026737    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.012486   -0.014136   16.056359    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990303   -0.021037   18.006597    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.028529    1.982417   18.040854    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.962288    4.010943    9.915652    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001297    6.027427    9.982752    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974525    6.032895   11.983556    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994046    4.011439   11.981986    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991568    4.007647   14.009979    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979675    6.031506   14.043448    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000077    6.031814   16.037380    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003596    4.022576   16.041740    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.944854    4.030650   18.128013    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011318    6.041153   18.035508    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.020926    4.013622   19.846752    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.018929    0.002398   10.002238    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.970201    1.990896   10.016533    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.026626    1.985459   11.980139    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977561    0.010601   11.982753    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996145    0.016994   14.027201    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983326    1.987792   13.996664    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003779    1.984287   16.043815    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.963759   -0.002539   16.039676    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996432    0.001421   17.999505    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.946809    1.989772   18.016455    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.020400    4.008914   10.006527    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970163    6.031541   10.018422    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.019657    6.032881   11.976488    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.979669    4.001908   11.981629    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.006364    3.996852   14.028838    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.995075    6.032111   14.013799    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994471    6.034635   16.052168    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971017    4.012020   16.071494    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.007517    4.008366   18.036383    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.964277    6.034846   17.997701    ( 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 12:06:12  -123.009056  -2.01
iter:   2 12:07:00  -170.907360  -1.20  -1.87
iter:   3 12:07:48  -123.185979  -1.79  -1.38
iter:   4 12:08:35  -118.432732  -2.25  -2.00
iter:   5 12:09:23  -118.081496  -3.02  -2.49
iter:   6 12:10:12  -118.099474  -3.67  -2.74
iter:   7 12:10:59  -118.012211c -3.89  -2.69
iter:   8 12:11:47  -118.009098c -4.47  -3.01
iter:   9 12:12:36  -118.000409c -4.35  -3.04
iter:  10 12:13:23  -117.997750c -4.70  -3.28
iter:  11 12:14:12  -117.996747c -5.11  -3.41
iter:  12 12:15:00  -117.998195c -5.25  -3.50
iter:  13 12:15:48  -117.996220c -5.40  -3.32
iter:  14 12:16:36  -117.995678c -5.43  -3.66
iter:  15 12:17:25  -117.995719c -5.76  -3.67
iter:  16 12:18:13  -117.995541c -6.15  -3.80
iter:  17 12:18:59  -117.995538c -5.93  -3.93
iter:  18 12:19:46  -117.995616c -6.06  -4.05c
iter:  19 12:20:33  -117.995172c -6.47  -4.05c
iter:  20 12:21:22  -117.995235c -6.67  -3.92
iter:  21 12:22:06  -117.995144c -6.88  -4.40c
iter:  22 12:22:49  -117.995142c -7.15  -4.46c
iter:  23 12:23:34  -117.995165c -7.31  -4.46c
iter:  24 12:24:17  -117.995212c -7.41c -4.56c

Converged after 24 iterations.

Dipole moment: (-3.892582, 0.155071, 0.196714) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -191.896081
Potential:      +14.663685
External:        +0.000000
XC:             +63.713680
Entropy (-ST):   -2.357350
Local:           -3.297822
--------------------------
Free energy:   -119.173886
Extrapolated:  -117.995212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.29819    1.42731
  0   309     -0.25457    1.23406
  0   310     -0.22528    1.09177
  0   311     -0.20717    1.00150

  1   308     -0.23024    1.11634
  1   309     -0.21691    1.05018
  1   310     -0.20234    0.97736
  1   311     -0.18785    0.90517


Fermi level: -0.20687

No gap

Forces in eV/Ang:
  0 Pd   -0.00637    0.01419   -0.01840
  1 Pd   -0.01395   -0.00794   -0.01391
  2 Pd    0.03170    0.05555   -0.04559
  3 Au    0.00319   -0.02415   -0.02415
  4 Pd   -0.00557   -0.00546    0.05234
  5 Pd    0.01007    0.04366    0.02806
  6 Au    0.00253    0.04187    0.06769
  7 Pd   -0.03791    0.01894   -0.02106
  8 Pd   -0.02409   -0.00261    0.03783
  9 Pd   -0.01810   -0.09033   -0.04499
 10 Au   -0.01898   -0.01108   -0.10864
 11 Pd    0.00792    0.01115   -0.03144
 12 Pd    0.02225   -0.05360   -0.02569
 13 Au   -0.02956    0.00936   -0.02943
 14 Pd   -0.00341    0.00477    0.02620
 15 Pd    0.01216   -0.03441    0.00130
 16 Pd   -0.00790   -0.05384    0.01841
 17 Pd   -0.03193   -0.00673    0.10116
 18 Au   -0.18727   -0.00339    0.03545
 19 Pd    0.00085    0.08650   -0.01972
 20 Pd    0.13050    0.01052   -0.09295
 21 Pd   -0.00667   -0.00737   -0.06832
 22 Pd    0.00748   -0.00361   -0.05497
 23 Pd   -0.04226    0.03794    0.03417
 24 Pd    0.00718   -0.02397    0.06425
 25 Pd   -0.00544   -0.01182    0.00955
 26 Pd    0.02317    0.00924    0.06159
 27 Pd   -0.00650    0.05870   -0.05316
 28 Pd    0.05647    0.02231   -0.05308
 29 Pd    0.02391   -0.01026    0.11237
 30 Pd   -0.02697   -0.06241    0.06654
 31 Pd    0.02043    0.00062   -0.01170
 32 Pd   -0.00984    0.01066   -0.04074
 33 Pd   -0.05174   -0.01862    0.03592
 34 Pd    0.05813    0.00591   -0.00885
 35 Au   -0.03954   -0.01577    0.03021
 36 Au    0.04524   -0.01205    0.03977
 37 Pd   -0.01053   -0.05309   -0.04235
 38 Pd    0.01275   -0.00651   -0.00498
 39 Pd    0.15663    0.00543   -0.07598
 40 Pd   -0.04239    0.07195    0.04922

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.961006    0.003021   10.012593    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002660    1.990558    9.988817    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.962077    1.995262   11.995948    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.001312   -0.003661   11.990669    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.994313    0.001360   14.018713    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.997132    1.992149   14.032929    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.987618    2.000987   16.042226    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010426   -0.013240   16.062291    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987352   -0.025711   18.009494    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.032270    1.963127   18.036703    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.954613    4.009199    9.881624    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003538    6.031151    9.973889    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975882    6.026709   11.974454    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.988634    4.012907   11.973001    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991317    4.007513   14.013925    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980155    6.029228   14.048424    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000758    6.024979   16.046029    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.998355    4.022798   16.064266    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.904919    4.033082   18.152511    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.015027    6.060540   18.035588    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.047848    4.015895   19.794974    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.022176    0.002035    9.990923    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.968893    1.987157   10.010156    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.024238    1.987387   11.981061    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977115    0.008146   11.988742    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994557    0.017708   14.031197    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.986657    1.986036   14.003884    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003514    1.989118   16.041441    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.968374    0.000047   16.035991    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999270    0.000316   18.013293    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.935856    1.977484   18.025583    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.027968    4.008381   10.005431    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.966343    6.036473   10.015426    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.016001    6.032692   11.979154    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.988013    4.002296   11.976975    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.003441    3.993934   14.035567    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.001511    6.031748   14.020511    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.993201    6.029520   16.051413    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.972232    4.011434   16.082733    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.033892    4.008575   18.028101    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.954170    6.049459   18.000244    ( 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 12:25:17  -121.241385  -2.19
iter:   2 12:26:01  -159.265883  -1.36  -1.96
iter:   3 12:26:47  -122.061625  -1.98  -1.44
iter:   4 12:27:31  -118.231828  -2.40  -2.03
iter:   5 12:28:15  -118.064317  -3.22  -2.63
iter:   6 12:28:58  -118.047601c -3.99  -2.90
iter:   7 12:29:42  -118.041728c -4.27  -3.03
iter:   8 12:30:27  -118.037420c -4.70  -3.08
iter:   9 12:31:11  -118.036389c -4.71  -3.12
iter:  10 12:31:53  -118.030220c -4.63  -3.22
iter:  11 12:32:33  -118.030266c -5.37  -3.54
iter:  12 12:33:15  -118.029354c -5.48  -3.60
iter:  13 12:33:58  -118.029231c -5.44  -3.58
iter:  14 12:34:41  -118.029227c -6.02  -3.83
iter:  15 12:35:24  -118.029147c -6.16  -3.92
iter:  16 12:36:09  -118.028868c -6.03  -3.69
iter:  17 12:36:56  -118.028837c -6.35  -4.17c
iter:  18 12:37:39  -118.028897c -6.86  -4.38c
iter:  19 12:38:22  -118.028873c -7.10  -4.51c
iter:  20 12:39:04  -118.028955c -7.33  -4.61c
iter:  21 12:39:47  -118.028934c -7.36  -4.64c
iter:  22 12:40:31  -118.028898c -7.71c -4.78c

Converged after 22 iterations.

Dipole moment: (-3.667891, 0.418491, 0.185348) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -194.278509
Potential:      +16.593052
External:        +0.000000
XC:             +64.131672
Entropy (-ST):   -2.348278
Local:           -3.300974
--------------------------
Free energy:   -119.203037
Extrapolated:  -118.028898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30532    1.42043
  0   309     -0.26010    1.21855
  0   310     -0.23579    1.10023
  0   311     -0.21620    1.00259

  1   308     -0.23719    1.10716
  1   309     -0.22563    1.04971
  1   310     -0.20874    0.96533
  1   311     -0.19188    0.88157


Fermi level: -0.21568

No gap

Forces in eV/Ang:
  0 Pd    0.00592    0.00429   -0.01217
  1 Pd   -0.01050    0.00954   -0.01205
  2 Pd    0.03192    0.01716   -0.00650
  3 Au   -0.02902    0.00556    0.01358
  4 Pd    0.03253    0.01572    0.00365
  5 Pd   -0.04170    0.02908   -0.00349
  6 Au   -0.00602    0.01808    0.02701
  7 Pd   -0.01273    0.00999   -0.07375
  8 Pd   -0.04214    0.01451    0.04888
  9 Pd   -0.02932   -0.01348   -0.02850
 10 Au    0.01065    0.00281   -0.02953
 11 Pd   -0.00233   -0.01341   -0.02115
 12 Pd    0.01838   -0.02843   -0.00215
 13 Au   -0.01532    0.00381   -0.02131
 14 Pd    0.01828   -0.01143    0.02035
 15 Pd   -0.00886   -0.03701   -0.01274
 16 Pd   -0.00779   -0.03687    0.02073
 17 Pd   -0.03088   -0.00261    0.08278
 18 Au   -0.02232   -0.00021    0.02456
 19 Pd   -0.02318    0.01106   -0.03309
 20 Pd    0.04761    0.00132    0.04146
 21 Pd   -0.01247   -0.00020   -0.01589
 22 Pd    0.00019   -0.00403   -0.02361
 23 Pd   -0.01420    0.02856    0.02774
 24 Pd    0.00609   -0.00040    0.04285
 25 Pd   -0.00225   -0.02245   -0.00388
 26 Pd    0.02600    0.03638    0.01296
 27 Pd    0.00482   -0.00681   -0.01596
 28 Pd    0.01227    0.01624   -0.01777
 29 Pd    0.02649   -0.00628    0.04145
 30 Pd   -0.00126   -0.07092    0.05492
 31 Pd   -0.00637    0.00271    0.00013
 32 Pd   -0.00155    0.00013   -0.02854
 33 Pd   -0.01453   -0.03665    0.03680
 34 Pd    0.01408    0.00419    0.01745
 35 Au   -0.01287    0.01885   -0.02787
 36 Au    0.00151   -0.04220   -0.00877
 37 Pd    0.00008    0.01152   -0.03920
 38 Pd    0.01854   -0.00466   -0.08603
 39 Pd    0.10111    0.00230   -0.07656
 40 Pd   -0.02504    0.07390    0.05331

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.959104    0.004257   10.011313    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001558    1.990401    9.985878    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.965541    1.998655   11.992888    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.998357   -0.003733   11.991208    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999370    0.003534   14.020984    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992166    1.995853   14.034703    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.987051    2.005513   16.051225    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009194   -0.012221   16.056328    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981083   -0.026126   18.016063    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.031061    1.954835   18.032542    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.952755    4.009116    9.864076    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004095    6.030856    9.967640    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978145    6.021841   11.970412    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.984939    4.013813   11.966563    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993807    4.005701   14.017679    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978674    6.024449   14.049332    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000407    6.018643   16.052630    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992775    4.022867   16.083178    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.888536    4.034511   18.167431    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013829    6.068710   18.031971    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.063126    4.016840   19.776949    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.022490    0.002117    9.985638    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.967910    1.984780   10.005894    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.022843    1.990687   11.983859    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977412    0.007807   11.995025    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.993639    0.015564   14.032414    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.990985    1.989628   14.006891    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004302    1.988312   16.040235    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970133    0.002694   16.033849    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.003369   -0.000696   18.021515    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.930976    1.963953   18.035086    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.030275    4.008444   10.005368    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.964507    6.038664   10.011685    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014250    6.028427   11.983984    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.991925    4.002794   11.977197    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.001762    3.995539   14.034147    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.003311    6.026386   14.021233    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.992949    6.030590   16.047510    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.974819    4.010759   16.077264    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.055039    4.008773   18.016505    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.947174    6.064225   18.006753    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:41:39  -118.655683  -2.68
iter:   2 12:42:24  -130.788969  -2.04  -2.31
iter:   3 12:43:08  -118.660426  -2.54  -1.71
iter:   4 12:43:50  -118.052471  -3.14  -2.35
iter:   5 12:44:32  -118.048472  -3.99  -3.17
iter:   6 12:45:16  -118.044808c -4.77  -3.24
iter:   7 12:45:59  -118.044189c -5.02  -3.39
iter:   8 12:46:41  -118.042024c -5.07  -3.49
iter:   9 12:47:24  -118.042944c -5.60  -3.70
iter:  10 12:48:07  -118.042072c -5.91  -3.69
iter:  11 12:48:50  -118.041849c -5.86  -3.85
iter:  12 12:49:33  -118.041954c -6.02  -3.94
iter:  13 12:50:17  -118.041711c -6.51  -4.13c
iter:  14 12:50:59  -118.041821c -6.52  -4.06c
iter:  15 12:51:47  -118.041719c -6.85  -4.33c
iter:  16 12:52:33  -118.041888c -7.01  -4.34c
iter:  17 12:53:19  -118.041870c -7.12  -4.36c
iter:  18 12:54:06  -118.041759c -7.32  -4.45c
iter:  19 12:54:49  -118.041777c -7.71c -4.71c

Converged after 19 iterations.

Dipole moment: (-3.455784, 0.269201, 0.179201) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -195.942209
Potential:      +17.954542
External:        +0.000000
XC:             +64.419862
Entropy (-ST):   -2.341930
Local:           -3.303008
--------------------------
Free energy:   -119.212742
Extrapolated:  -118.041777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30968    1.41928
  0   309     -0.26294    1.20993
  0   310     -0.24296    1.11275
  0   311     -0.22089    1.00284

  1   308     -0.24152    1.10563
  1   309     -0.23111    1.05389
  1   310     -0.21221    0.95946
  1   311     -0.19487    0.87345


Fermi level: -0.22032

No gap

Forces in eV/Ang:
  0 Pd    0.00727   -0.00285    0.00184
  1 Pd   -0.00036    0.00342   -0.00558
  2 Pd    0.00038    0.00420   -0.00766
  3 Au    0.00617   -0.00255   -0.00339
  4 Pd   -0.00994   -0.01161    0.00140
  5 Pd   -0.00556    0.03338   -0.00087
  6 Au   -0.02011   -0.01226    0.01960
  7 Pd   -0.01056    0.00029   -0.02893
  8 Pd   -0.01676    0.01433    0.02701
  9 Pd   -0.01066    0.01112    0.00231
 10 Au    0.00361    0.00269    0.01159
 11 Pd    0.00309   -0.00187   -0.00042
 12 Pd   -0.00156   -0.00076    0.00640
 13 Au   -0.00344   -0.00392   -0.00898
 14 Pd    0.02578   -0.00081    0.00579
 15 Pd   -0.01839   -0.03172   -0.00500
 16 Pd   -0.02567    0.00982    0.00917
 17 Pd    0.01534   -0.00400    0.01869
 18 Au    0.00388    0.00197    0.01869
 19 Pd   -0.01099   -0.00847   -0.01564
 20 Pd    0.03027   -0.00188    0.04339
 21 Pd   -0.01954   -0.00265    0.03675
 22 Pd    0.00014    0.00069    0.00881
 23 Pd   -0.00651   -0.00239    0.01370
 24 Pd    0.00450    0.00326    0.01427
 25 Pd    0.00178   -0.00127   -0.02285
 26 Pd    0.00933    0.01523   -0.01023
 27 Pd    0.00192   -0.00945   -0.01520
 28 Pd    0.01217   -0.00714   -0.02918
 29 Pd   -0.02162   -0.00393    0.00085
 30 Pd    0.02173   -0.02187    0.02837
 31 Pd   -0.00803    0.00232    0.00419
 32 Pd   -0.00090   -0.00121    0.00015
 33 Pd   -0.00970    0.00367   -0.00509
 34 Pd    0.01118   -0.00806   -0.00866
 35 Au   -0.04269   -0.01025    0.00216
 36 Au    0.02826    0.00710   -0.01062
 37 Pd    0.00479    0.01856   -0.01484
 38 Pd    0.02376   -0.00016   -0.03616
 39 Pd    0.02658    0.00294   -0.02653
 40 Pd    0.00201    0.01648    0.02484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.959435    0.004160   10.011262    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001316    1.990734    9.984619    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.966333    1.999956   11.991271    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.998716   -0.004031   11.991067    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999206    0.002541   14.021506    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990665    2.000449   14.034867    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.984590    2.005400   16.055950    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007766   -0.011928   16.052199    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977958   -0.024616   18.020502    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.029683    1.954276   18.031961    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.952733    4.009406    9.861518    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004544    6.030630    9.966198    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978418    6.020690   11.970136    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.983646    4.013498   11.964150    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.997347    4.005221   14.019105    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.976341    6.019777   14.048796    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997194    6.018439   16.055404    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993250    4.022264   16.089514    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.885057    4.034958   18.172782    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.012407    6.069640   18.029553    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.070187    4.016834   19.777355    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.020349    0.001868    9.988872    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.967682    1.984280   10.006022    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.021679    1.990912   11.986034    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977893    0.008022   11.997938    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.993634    0.014969   14.029834    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.992870    1.992083   14.006272    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004665    1.986950   16.038343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971827    0.002245   16.029961    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001420   -0.001326   18.023263    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.932535    1.958747   18.040298    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.029917    4.008682   10.005788    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.964005    6.039078   10.011032    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012862    6.028087   11.984611    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.994053    4.002079   11.976269    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.996561    3.994881   14.034048    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.006681    6.026082   14.020142    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.993678    6.032994   16.044936    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.978413    4.010653   16.072434    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.062456    4.009135   18.011280    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.945999    6.069082   18.010809    ( 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 12:55:53  -118.212736  -3.40
iter:   2 12:56:36  -123.243478  -2.53  -2.56
iter:   3 12:57:16  -118.149126  -2.97  -1.89
iter:   4 12:58:00  -118.053379  -3.85  -2.73
iter:   5 12:58:47  -118.045871c -4.57  -3.31
iter:   6 12:59:33  -118.045823c -5.36  -3.67
iter:   7 13:00:16  -118.045253c -5.53  -3.80
iter:   8 13:01:00  -118.045120c -5.92  -3.99
iter:   9 13:01:45  -118.045595c -6.33  -4.09c
iter:  10 13:02:27  -118.045056c -6.46  -4.03c
iter:  11 13:03:11  -118.045163c -6.52  -4.29c
iter:  12 13:03:51  -118.044995c -6.89  -4.37c
iter:  13 13:04:31  -118.045158c -7.25  -4.45c
iter:  14 13:05:15  -118.045084c -7.25  -4.47c
iter:  15 13:05:58  -118.045038c -7.40c -4.75c

Converged after 15 iterations.

Dipole moment: (-3.357390, 0.330557, 0.178980) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -196.659716
Potential:      +18.569488
External:        +0.000000
XC:             +64.516978
Entropy (-ST):   -2.340455
Local:           -3.301560
--------------------------
Free energy:   -119.215265
Extrapolated:  -118.045038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.31107    1.41973
  0   309     -0.26387    1.20825
  0   310     -0.24528    1.11787
  0   311     -0.22225    1.00325

  1   308     -0.24288    1.10599
  1   309     -0.23296    1.05675
  1   310     -0.21310    0.95756
  1   311     -0.19598    0.87263


Fermi level: -0.22160

No gap

Forces in eV/Ang:
  0 Pd    0.00245   -0.00406   -0.00115
  1 Pd    0.00160    0.00108   -0.01036
  2 Pd   -0.00046   -0.00681   -0.00311
  3 Au   -0.01107    0.00117    0.00701
  4 Pd    0.00474    0.00762   -0.00457
  5 Pd   -0.01589   -0.00385    0.00445
  6 Au   -0.00242   -0.01380   -0.00380
  7 Pd   -0.01416    0.00074   -0.01000
  8 Pd   -0.00128    0.00526    0.01669
  9 Pd   -0.00125    0.01188    0.01074
 10 Au    0.00100    0.00385    0.00731
 11 Pd   -0.00098   -0.00180   -0.00530
 12 Pd   -0.00070    0.00381   -0.00482
 13 Au   -0.00058   -0.00133   -0.01413
 14 Pd    0.01050   -0.00256    0.00162
 15 Pd   -0.01543   -0.00479    0.00325
 16 Pd   -0.00334    0.01234    0.00650
 17 Pd    0.00288   -0.00056    0.00256
 18 Au    0.01913    0.00453    0.02191
 19 Pd   -0.00712   -0.01365   -0.00127
 20 Pd    0.02193    0.00135    0.00811
 21 Pd   -0.00448    0.00077    0.02178
 22 Pd   -0.00357   -0.00250    0.00790
 23 Pd    0.00303    0.00245   -0.00175
 24 Pd    0.00525    0.00467   -0.00784
 25 Pd   -0.00086    0.00302   -0.01279
 26 Pd    0.00365    0.00719   -0.01213
 27 Pd    0.01352   -0.01261   -0.00115
 28 Pd   -0.00505    0.00179   -0.00673
 29 Pd   -0.01685    0.00187   -0.01254
 30 Pd    0.00507   -0.00818    0.00892
 31 Pd   -0.00297   -0.00077   -0.00170
 32 Pd   -0.00056    0.00156    0.00362
 33 Pd    0.00599   -0.00568   -0.00439
 34 Pd   -0.00542    0.00005   -0.00254
 35 Au    0.00129    0.00543    0.00321
 36 Au   -0.00097   -0.01113   -0.01834
 37 Pd    0.00856    0.00885   -0.00852
 38 Pd    0.00407    0.00095   -0.00709
 39 Pd    0.00377    0.00062   -0.00318
 40 Pd    0.00054    0.00180    0.00972

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.741    20.741   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.518    89.518   1.3% ||
Hamiltonian:                                13.134     0.074   0.0% |
 Atomic:                                     2.616     1.690   0.0% |
  XC Correction:                             0.926     0.926   0.0% |
 Calculate atomic Hamiltonians:              6.817     6.817   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 3.563     3.563   0.1% |
LCAO initialization:                        74.984     0.390   0.0% |
 LCAO eigensolver:                           6.331     0.002   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.610     0.610   0.0% |
  Potential matrix:                          5.566     5.566   0.1% |
  Sum over cells:                            0.060     0.060   0.0% |
 LCAO to grid:                              66.852    66.852   1.0% |
 Set positions (LCAO WFS):                   1.410     0.325   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.773     0.773   0.0% |
  ST tci:                                    0.242     0.242   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.505     0.505   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                                6450.318   236.228   3.5% ||
 Davidson:                                5425.747  1074.148  16.1% |-----|
  Apply H:                                 542.602   528.167   7.9% |--|
   HMM T:                                   14.435    14.435   0.2% |
  Subspace diag:                           931.527     0.043   0.0% |
   calc_h_matrix:                          679.230   148.157   2.2% ||
    Apply H:                               531.073   516.541   7.7% |--|
     HMM T:                                 14.532    14.532   0.2% |
   diagonalize:                             15.726    15.726   0.2% |
   rotate_psi:                             236.527   236.527   3.5% ||
  calc. matrices:                         1988.093   911.006  13.6% |----|
   Apply H:                               1077.086  1048.179  15.7% |-----|
    HMM T:                                  28.907    28.907   0.4% |
  diagonalize:                             453.280   453.280   6.8% |--|
  rotate_psi:                              436.097   436.097   6.5% |--|
 Density:                                  492.124     0.008   0.0% |
  Atomic density matrices:                   1.822     1.822   0.0% |
  Mix:                                     193.983   193.983   2.9% ||
  Multipole moments:                         0.112     0.112   0.0% |
  Pseudo density:                          296.199   296.191   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              275.542     1.720   0.0% |
  Atomic:                                   43.280    23.404   0.4% |
   XC Correction:                           19.876    19.876   0.3% |
  Calculate atomic Hamiltonians:           154.649   154.649   2.3% ||
  Communicate:                               0.108     0.108   0.0% |
  Poisson:                                   1.111     1.111   0.0% |
  XC 3D grid:                               74.674    74.674   1.1% |
 Orthonormalize:                            20.676     0.003   0.0% |
  calc_s_matrix:                             3.275     3.275   0.0% |
  inverse-cholesky:                          0.433     0.433   0.0% |
  projections:                              11.457    11.457   0.2% |
  rotate_psi_s:                              5.508     5.508   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.985    35.985   0.5% |
-------------------------------------------------------------------
Total:                                              6685.232 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 13:06:12 2023
