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

User:   lacmarco@node245.cluster
Date:   Mon Mar 27 11:15:20 2023
Arch:   x86_64
Pid:    79186
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.53 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    AuPd      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Au Pd     Au Pd    |  
 | Au |    PdPd      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 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     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 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 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 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 Au     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 11:17:52  -153.163766
iter:   2 11:18:44  -144.681692  -1.25  -1.20
iter:   3 11:19:37  -143.880853  -1.59  -1.26
iter:   4 11:20:29  -166.373859  -1.01  -1.27
iter:   5 11:21:21  -142.019981  -0.63  -1.23
iter:   6 11:22:14  -129.577508  -1.47  -1.60
iter:   7 11:23:07  -120.733591  -1.62  -1.75
iter:   8 11:23:59  -119.328984  -2.24  -1.81
iter:   9 11:24:52  -119.432999  -2.12  -1.91
iter:  10 11:25:43  -118.429094  -2.67  -1.97
iter:  11 11:26:34  -118.082791  -2.64  -2.08
iter:  12 11:27:28  -118.041809  -3.02  -2.17
iter:  13 11:28:22  -117.912960c -3.01  -2.20
iter:  14 11:29:13  -117.848155c -3.13  -2.26
iter:  15 11:30:04  -117.964046c -3.16  -2.31
iter:  16 11:30:56  -117.761949c -3.75  -2.28
iter:  17 11:31:53  -117.733558c -3.62  -2.41
iter:  18 11:32:48  -117.724268c -3.90  -2.56
iter:  19 11:33:44  -117.682115c -3.42  -2.58
iter:  20 11:34:40  -117.677647c -4.10  -2.96
iter:  21 11:35:34  -117.676042c -4.77  -3.14
iter:  22 11:36:31  -117.677747c -5.19  -3.22
iter:  23 11:37:26  -117.675833c -4.94  -3.18
iter:  24 11:38:31  -117.673284c -5.04  -3.33
iter:  25 11:39:28  -117.673755c -5.54  -3.43
iter:  26 11:40:25  -117.673382c -6.11  -3.44
iter:  27 11:41:25  -117.673566c -5.64  -3.47
iter:  28 11:42:24  -117.674387c -5.55  -3.51
iter:  29 11:43:30  -117.673599c -6.07  -3.50
iter:  30 11:44:34  -117.673924c -5.56  -3.64
iter:  31 11:45:35  -117.673730c -6.62  -3.93
iter:  32 11:46:39  -117.673899c -6.21  -4.08c
iter:  33 11:47:49  -117.673705c -6.42  -4.20c
iter:  34 11:48:48  -117.673679c -7.20  -4.62c
iter:  35 11:49:46  -117.673696c -7.89c -4.72c

Converged after 35 iterations.

Dipole moment: (-5.970867, 0.068172, 0.214461) |e|*Ang

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

Kinetic:       -193.136416
Potential:      +18.647953
External:        +0.000000
XC:             +61.010959
Entropy (-ST):   -2.300629
Local:           -3.045878
--------------------------
Free energy:   -118.824011
Extrapolated:  -117.673696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28924    1.37058
  0   307     -0.27073    1.28816
  0   308     -0.23799    1.13205
  0   309     -0.21675    1.02666

  1   306     -0.24816    1.18167
  1   307     -0.22036    1.04466
  1   308     -0.20618    0.97378
  1   309     -0.16234    0.75943


Fermi level: -0.21142

No gap

Forces in eV/Ang:
  0 Pd    0.12583    0.27658   -0.12531
  1 Pd   -0.00254   -0.13696    0.12164
  2 Pd   -0.00521   -0.00152   -0.04276
  3 Pd    0.11590    0.27995    0.08538
  4 Pd    0.12659    0.12266    0.28476
  5 Pd    0.00049   -0.10669    0.08515
  6 Pd    0.26327   -0.14186   -0.08470
  7 Pd   -0.16895   -0.00376    0.03805
  8 Pd    0.11520   -0.09139   -0.19468
  9 Pd   -0.08618    0.12509    0.11088
 10 Pd   -0.12733   -0.27068   -0.12019
 11 Au    0.18010    0.18567   -0.65395
 12 Au   -0.00629    0.00297    0.24760
 13 Au    0.17098   -0.39835    0.03348
 14 Pd    0.01483   -0.11991    0.18058
 15 Pd    0.12686    0.10670    0.31997
 16 Pd    0.09800    0.15257    0.05982
 17 Pd   -0.00281   -0.01201    0.01342
 18 Pd    0.21628    0.07108    0.21863
 19 Pd   -0.07594   -0.10290    0.09524
 20 Pd    0.00302   -0.00412   -1.09570
 21 Pd   -0.12542    0.15218    0.01011
 22 Pd    0.00478    0.13411    0.12291
 23 Pd    0.00473   -0.00120   -0.03249
 24 Au   -0.16321    0.39056    0.04975
 25 Pd   -0.13529   -0.00289    0.13087
 26 Pd   -0.00077   -0.00656   -0.04618
 27 Pd   -0.25801    0.00047   -0.22520
 28 Pd    0.15087   -0.13323   -0.18474
 29 Au   -0.12348   -0.12274    0.32719
 30 Au    0.12029   -0.05423    0.50675
 31 Pd    0.12984   -0.14812    0.00792
 32 Au   -0.18218   -0.18337   -0.65999
 33 Pd    0.00606    0.00075    0.18808
 34 Pd   -0.11741   -0.28194    0.03824
 35 Pd   -0.00572    0.01142   -0.00397
 36 Pd   -0.12144   -0.00514    0.16712
 37 Pd   -0.10376   -0.00179   -0.08421
 38 Au    0.00998    0.21611   -0.01209
 39 Pd   -0.24126    0.08846    0.23798
 40 Pd    0.08107    0.01383   -0.05700

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000793    0.027658    9.987469    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993402    1.991752   10.012164    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987688    2.005296   12.001172    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005246    0.027995   12.013986    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000868    0.012266   14.039371    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993706    1.994779   14.019410    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.014536    1.991261   16.007872    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.976762   -0.000376   16.020147    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999729   -0.009139   18.002321    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985038    2.017956   18.032877    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.975476    3.983826    9.987981    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.011667    6.034910    9.934605    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.987580    6.016639   12.030207    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.010754    3.971060   12.008795    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989692    3.998904   14.028953    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006342    6.027012   14.042892    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998009    6.031599   16.022325    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993375    4.009694   16.017684    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.009837    4.018003   18.043652    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986063    6.006052   18.031314    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993959    4.010483   19.917666    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986562    0.015218   10.001011    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983240    2.018859   10.012291    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999577    2.005328   12.002199    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.966441    0.039056   12.010423    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985574   -0.000289   14.023982    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982685    2.004791   14.006277    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.973303    2.005495   15.993822    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.997848   -0.013323   15.997869    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.986756   -0.012274   18.054509    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.994791    2.000024   18.072465    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.012088    3.996082   10.000792    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.964543    5.998005    9.934001    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999710    6.016417   12.024255    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971020    3.982701   12.009272    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998532    4.012037   14.010498    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.970618    6.015829   14.027606    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988728    6.016163   16.007921    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.983760    4.032506   16.015134    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.974978    4.019741   18.045588    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.990869    6.017725   18.016090    ( 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 11:51:09  -126.231117  -1.47
iter:   2 11:52:06  -177.729125  -1.04  -1.77
iter:   3 11:53:02  -124.678156  -1.68  -1.34
iter:   4 11:53:59  -118.803079  -2.10  -1.88
iter:   5 11:54:53  -118.159081  -2.69  -2.29
iter:   6 11:55:49  -118.049748  -3.05  -2.49
iter:   7 11:56:47  -118.084299c -3.47  -2.57
iter:   8 11:57:44  -117.966681c -3.92  -2.55
iter:   9 11:58:41  -117.950280c -3.62  -2.81
iter:  10 11:59:37  -117.943582c -4.17  -2.95
iter:  11 12:00:35  -117.940113c -4.73  -3.06
iter:  12 12:01:33  -117.937385c -4.52  -3.15
iter:  13 12:02:32  -117.947537c -4.98  -3.33
iter:  14 12:03:33  -117.940039c -4.78  -3.15
iter:  15 12:04:33  -117.936948c -5.32  -3.34
iter:  16 12:05:32  -117.937111c -5.36  -3.57
iter:  17 12:06:30  -117.936415c -5.46  -3.75
iter:  18 12:07:29  -117.936433c -5.95  -3.89
iter:  19 12:08:26  -117.936425c -6.26  -3.98
iter:  20 12:09:23  -117.936443c -6.41  -4.07c
iter:  21 12:10:21  -117.936445c -6.45  -4.16c
iter:  22 12:11:19  -117.936501c -6.93  -4.05c
iter:  23 12:12:17  -117.936408c -7.21  -4.24c
iter:  24 12:13:15  -117.936519c -7.14  -4.34c
iter:  25 12:14:14  -117.936427c -7.08  -4.35c
iter:  26 12:15:14  -117.936421c -7.39  -4.50c
iter:  27 12:16:13  -117.936401c -7.63c -4.55c

Converged after 27 iterations.

Dipole moment: (-6.961219, -3.888038, 0.217988) |e|*Ang

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

Kinetic:       -199.683658
Potential:      +24.024495
External:        +0.000000
XC:             +61.984411
Entropy (-ST):   -2.304417
Local:           -3.109441
--------------------------
Free energy:   -119.088609
Extrapolated:  -117.936401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29823    1.37084
  0   307     -0.27960    1.28788
  0   308     -0.24724    1.13363
  0   309     -0.21859    0.99116

  1   306     -0.25730    1.18268
  1   307     -0.23094    1.05286
  1   308     -0.21616    0.97904
  1   309     -0.17377    0.77121


Fermi level: -0.22035

No gap

Forces in eV/Ang:
  0 Pd    0.00683    0.02946    0.02201
  1 Pd    0.00475   -0.06740   -0.03222
  2 Pd    0.01186   -0.00928    0.05799
  3 Pd   -0.01888   -0.06496    0.02295
  4 Pd    0.00661    0.00504   -0.03868
  5 Pd    0.00536   -0.01088    0.02619
  6 Pd   -0.05609    0.06124    0.10045
  7 Pd    0.07437   -0.00286    0.18660
  8 Pd    0.04963   -0.02553   -0.05871
  9 Pd   -0.01111   -0.12031   -0.02191
 10 Pd   -0.00042   -0.02596    0.02322
 11 Au    0.01046    0.00800   -0.16237
 12 Au    0.01708    0.01133   -0.11172
 13 Au   -0.05266    0.15260   -0.09061
 14 Pd    0.04870   -0.01446    0.04823
 15 Pd   -0.00764   -0.03186    0.00831
 16 Pd    0.05130   -0.03842    0.02177
 17 Pd   -0.00908   -0.00168    0.01155
 18 Pd   -0.12628    0.00749   -0.04618
 19 Pd   -0.02366    0.12195   -0.02853
 20 Pd   -0.00023   -0.00177   -0.46802
 21 Pd   -0.01688    0.05615    0.00021
 22 Pd   -0.00308    0.05616   -0.03522
 23 Pd   -0.01076   -0.01277    0.05073
 24 Au    0.04474   -0.16483   -0.08310
 25 Pd   -0.02975    0.01452    0.07959
 26 Pd   -0.00733    0.04042    0.14018
 27 Pd    0.05854   -0.03011    0.10373
 28 Pd   -0.07809    0.09324    0.06638
 29 Au   -0.03051   -0.00874    0.09074
 30 Au    0.01468   -0.00397    0.09444
 31 Pd    0.01331   -0.05359   -0.00940
 32 Au   -0.01138    0.00305   -0.17583
 33 Pd   -0.01169    0.01331   -0.04860
 34 Pd    0.01932    0.06316    0.02146
 35 Pd   -0.00892   -0.01746    0.02920
 36 Pd   -0.00201    0.04796   -0.06414
 37 Pd   -0.05352    0.04532    0.10028
 38 Au    0.00803   -0.14619    0.22716
 39 Pd    0.11154    0.00395   -0.04383
 40 Pd    0.02195    0.02064   -0.03153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003682    0.035589    9.987740    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993879    1.982054   10.010716    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988895    2.004256   12.006780    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005158    0.025666   12.017948    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003747    0.014907   14.039996    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994300    1.991772   14.023723    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.012893    1.995535   16.017406    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982009   -0.000753   16.041186    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007115   -0.013485   17.992588    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982355    2.006941   18.032372    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.973261    3.976377    9.988470    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.015878    6.038947    9.905719    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.989339    6.017928   12.022217    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.007913    3.980948   11.999464    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.995267    3.995280   14.037301    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007669    6.025349   14.049252    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.005285    6.030000   16.025723    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992335    4.009305   16.019174    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.999723    4.020032   18.042332    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.982184    6.017625   18.029819    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993985    4.010219   19.847854    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.982581    0.023947   10.001206    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982984    2.027281   10.010537    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998482    2.003912   12.007189    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.968548    0.027699   12.002189    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980018    0.001249   14.034909    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981871    2.009096   14.020808    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.975305    2.002212   16.001319    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.991885   -0.005405   16.001974    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.981318   -0.015320   18.069999    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.998444    1.998666   18.091419    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.015754    3.987702    9.999900    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.960196    5.995214    9.903542    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998536    6.017884   12.022149    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971131    3.984800   12.012269    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997459    4.010323   14.013621    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968329    6.020981   14.023445    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.981112    6.021085   16.017444    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.984807    4.020213   16.039751    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.983056    4.021679   18.044852    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.994649    6.020216   18.011672    ( 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 12:17:38  -123.818924  -2.10
iter:   2 12:18:36  -169.995772  -1.14  -1.84
iter:   3 12:19:31  -123.873120  -1.77  -1.38
iter:   4 12:20:27  -118.884276  -2.29  -1.96
iter:   5 12:21:25  -118.132899  -2.88  -2.39
iter:   6 12:22:21  -118.119052  -3.65  -2.72
iter:   7 12:23:19  -118.016275c -3.64  -2.71
iter:   8 12:24:16  -118.008949c -4.41  -3.03
iter:   9 12:25:13  -118.012443c -4.37  -3.07
iter:  10 12:26:11  -117.999666c -4.44  -3.14
iter:  11 12:27:08  -117.999942c -5.01  -3.37
iter:  12 12:28:05  -118.003115c -5.17  -3.41
iter:  13 12:29:01  -117.998125c -5.16  -3.24
iter:  14 12:29:59  -117.997479c -5.48  -3.62
iter:  15 12:30:57  -117.997944c -5.76  -3.79
iter:  16 12:31:53  -117.997612c -5.99  -3.67
iter:  17 12:32:50  -117.997426c -5.96  -3.82
iter:  18 12:33:46  -117.997466c -6.19  -4.07c
iter:  19 12:34:43  -117.997243c -6.83  -4.23c
iter:  20 12:35:40  -117.997318c -6.76  -4.19c
iter:  21 12:36:40  -117.997248c -7.14  -4.49c
iter:  22 12:37:39  -117.997251c -7.26  -4.59c
iter:  23 12:38:36  -117.997261c -7.61c -4.67c

Converged after 23 iterations.

Dipole moment: (-7.093504, -4.229669, 0.211807) |e|*Ang

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

Kinetic:       -201.431070
Potential:      +25.417107
External:        +0.000000
XC:             +62.232408
Entropy (-ST):   -2.301183
Local:           -3.065114
--------------------------
Free energy:   -119.147852
Extrapolated:  -117.997261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30115    1.35891
  0   307     -0.27984    1.26274
  0   308     -0.25412    1.13953
  0   309     -0.22012    0.97049

  1   306     -0.26447    1.18987
  1   307     -0.23476    1.04366
  1   308     -0.21934    0.96656
  1   309     -0.18051    0.77624


Fermi level: -0.22603

No gap

Forces in eV/Ang:
  0 Pd   -0.00359    0.00595    0.01087
  1 Pd    0.00315   -0.01889   -0.00331
  2 Pd   -0.01157    0.00067    0.05874
  3 Pd   -0.00733   -0.07443    0.00748
  4 Pd   -0.00677   -0.01181    0.01068
  5 Pd    0.00632    0.01229    0.01802
  6 Pd   -0.02483    0.00044    0.05714
  7 Pd    0.02847    0.02368    0.03370
  8 Pd   -0.02339   -0.00521   -0.00251
  9 Pd   -0.00017   -0.11547   -0.06923
 10 Pd    0.00335   -0.00361    0.01730
 11 Au    0.00367    0.00202   -0.07798
 12 Au    0.01218   -0.01062   -0.10162
 13 Au   -0.02160    0.08419   -0.05404
 14 Pd   -0.00810    0.03034    0.01445
 15 Pd   -0.01844   -0.00596   -0.01353
 16 Pd   -0.03626   -0.02074   -0.04609
 17 Pd    0.02192   -0.02151    0.05425
 18 Pd   -0.12238    0.00791   -0.07747
 19 Pd   -0.01327    0.09988   -0.05153
 20 Pd   -0.00514    0.00097   -0.14809
 21 Pd    0.00461    0.03038    0.00360
 22 Pd   -0.00163    0.01034    0.00746
 23 Pd    0.01025   -0.00996    0.06266
 24 Au    0.00913   -0.04983   -0.03152
 25 Pd    0.00964    0.00567    0.01284
 26 Pd   -0.00304   -0.01310    0.02079
 27 Pd    0.02720   -0.01179    0.10823
 28 Pd   -0.03333    0.03235    0.06465
 29 Au    0.04493    0.01516    0.09865
 30 Au   -0.00472   -0.06974    0.10128
 31 Pd   -0.00543   -0.02863    0.00228
 32 Au   -0.00186    0.00321   -0.08442
 33 Pd   -0.01480    0.00665   -0.07282
 34 Pd    0.02234    0.06173    0.02350
 35 Pd    0.01147    0.00651    0.04408
 36 Pd    0.01216   -0.02538    0.05190
 37 Pd    0.03716   -0.00701    0.04485
 38 Au   -0.02398    0.00203    0.02095
 39 Pd    0.12329    0.00022   -0.09865
 40 Pd    0.00972    0.05965   -0.01503

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005500    0.042368    9.988239    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994527    1.974053   10.010956    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987431    2.003968   12.017741    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005190    0.015919   12.021492    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005061    0.015288   14.044961    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995529    1.991503   14.029075    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.011135    1.995650   16.029093    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.986663    0.002849   16.054622    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007294   -0.016871   17.986575    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.980434    1.985834   18.022318    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971633    3.970209    9.990130    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.019912    6.042715    9.875805    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.991857    6.016733   12.005726    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.005252    3.993741   11.987800    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.996159    3.997529   14.044566    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006559    6.024928   14.052813    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003185    6.027732   16.020239    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995426    4.005602   16.028520    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.978812    4.022791   18.031813    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.977847    6.036681   18.022063    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993206    4.010234   19.787160    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.980534    0.033591   10.001958    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982683    2.033422   10.012400    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999769    2.001794   12.018660    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.969035    0.019773   11.994694    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.978095    0.002682   14.042325    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981081    2.008501   14.028918    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.977628    1.999141   16.018925    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.986004    0.001221   16.011821    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.985197   -0.015314   18.094865    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.000300    1.986463   18.119876    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.017603    3.978508   10.000023    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.956379    5.992759    9.871961    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.995811    6.019487   12.011762    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973487    3.992414   12.017516    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998838    4.010862   14.021751    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968145    6.018749   14.031996    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.983169    6.021736   16.027170    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.981465    4.018369   16.051918    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.003106    4.023361   18.031371    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.998438    6.030792   18.007059    ( 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 12:40:00  -123.069644  -2.08
iter:   2 12:40:59  -163.953750  -1.22  -1.87
iter:   3 12:41:58  -122.882364  -1.86  -1.41
iter:   4 12:42:58  -118.536776  -2.34  -2.01
iter:   5 12:44:01  -118.103425  -3.01  -2.48
iter:   6 12:45:03  -118.114798  -3.79  -2.81
iter:   7 12:46:07  -118.049816c -4.03  -2.78
iter:   8 12:47:10  -118.038271c -4.12  -3.04
iter:   9 12:48:13  -118.036740c -4.56  -3.13
iter:  10 12:49:15  -118.033468c -4.86  -3.22
iter:  11 12:50:16  -118.032763c -5.19  -3.36
iter:  12 12:51:17  -118.042416c -4.76  -3.45
iter:  13 12:52:25  -118.031456c -5.27  -3.11
iter:  14 12:53:32  -118.030608c -5.75  -3.68
iter:  15 12:54:33  -118.030969c -5.67  -3.74
iter:  16 12:55:31  -118.030869c -6.09  -3.73
iter:  17 12:56:30  -118.030664c -5.90  -3.82
iter:  18 12:57:26  -118.030655c -6.46  -4.26c
iter:  19 12:58:21  -118.030601c -6.88  -4.40c
iter:  20 12:59:17  -118.030670c -6.99  -4.51c
iter:  21 13:00:13  -118.030558c -7.26  -4.56c
iter:  22 13:01:09  -118.030606c -7.59c -4.62c

Converged after 22 iterations.

Dipole moment: (-6.930436, -4.570512, 0.202858) |e|*Ang

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

Kinetic:       -202.526268
Potential:      +26.251335
External:        +0.000000
XC:             +62.450472
Entropy (-ST):   -2.295279
Local:           -3.058506
--------------------------
Free energy:   -119.178245
Extrapolated:  -118.030606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30597    1.34425
  0   307     -0.28400    1.24402
  0   308     -0.26370    1.14646
  0   309     -0.22462    0.95220

  1   306     -0.27420    1.19742
  1   307     -0.23943    1.02618
  1   308     -0.22352    0.94669
  1   309     -0.18849    0.77538


Fermi level: -0.23419

No gap

Forces in eV/Ang:
  0 Pd   -0.01338   -0.00766    0.00128
  1 Pd   -0.00104    0.01836    0.03675
  2 Pd    0.00876    0.00581    0.03391
  3 Pd   -0.00988   -0.02933   -0.00530
  4 Pd   -0.02927   -0.02847   -0.00372
  5 Pd    0.00546    0.03957    0.00103
  6 Pd   -0.05181   -0.00075   -0.00647
  7 Pd    0.02610   -0.01485   -0.07284
  8 Pd   -0.05575   -0.00767    0.04302
  9 Pd    0.00311   -0.03710   -0.02280
 10 Pd    0.00115    0.00334   -0.00554
 11 Au    0.00072    0.00049   -0.02399
 12 Au   -0.03144    0.01361   -0.03480
 13 Au    0.01818   -0.01174    0.02008
 14 Pd    0.00046    0.01813   -0.01371
 15 Pd    0.00162   -0.00853   -0.00818
 16 Pd   -0.02148    0.01071   -0.03621
 17 Pd    0.00523    0.00192    0.04514
 18 Pd   -0.05755    0.00047   -0.05834
 19 Pd    0.00002    0.03101   -0.05761
 20 Pd   -0.00155   -0.00588    0.02776
 21 Pd    0.01937    0.00776   -0.00478
 22 Pd    0.00067   -0.01507    0.03242
 23 Pd   -0.01099    0.02267    0.03884
 24 Au    0.01021   -0.03620    0.02262
 25 Pd    0.03503   -0.02117   -0.00990
 26 Pd   -0.00012   -0.02246   -0.00264
 27 Pd    0.04301   -0.01765    0.04554
 28 Pd   -0.01555    0.01833    0.02502
 29 Au    0.04831   -0.00256    0.07584
 30 Au    0.00110   -0.03964    0.06138
 31 Pd   -0.00771   -0.01035    0.00739
 32 Au    0.00088    0.00686   -0.00248
 33 Pd    0.01883   -0.00587   -0.03809
 34 Pd   -0.00168    0.04677    0.00653
 35 Pd   -0.02101    0.00846    0.00136
 36 Pd    0.00896    0.01882   -0.00962
 37 Pd    0.01405    0.03751    0.00301
 38 Au    0.00229   -0.04037   -0.07089
 39 Pd    0.05924   -0.00441   -0.03881
 40 Pd    0.00646    0.05798    0.02628

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.004674    0.044125    9.988393    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994587    1.973357   10.015681    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988378    2.004522   12.025055    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004060    0.010128   12.022153    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002094    0.012190   14.045962    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996563    1.996021   14.030975    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.004242    1.995925   16.031818    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991432    0.001671   16.050760    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001225   -0.019211   17.989388    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979995    1.975383   18.017315    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971014    3.968096    9.989693    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.021590    6.044291    9.862066    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988577    6.018377   11.997070    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.006870    3.995698   11.986786    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.997098    3.999753   14.045588    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006838    6.023672   14.053674    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000978    6.028605   16.014911    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996628    4.004993   16.036496    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.966003    4.023771   18.022193    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.976363    6.046006   18.012961    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992848    4.009449   19.767992    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.981945    0.037883   10.001544    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982679    2.033983   10.016883    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998512    2.004069   12.026652    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.970506    0.012537   11.995050    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981336    0.000461   14.044119    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980797    2.006009   14.032015    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.983565    1.995829   16.029163    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982213    0.005783   16.017409    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.991410   -0.016153   18.112154    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.001421    1.978547   18.136715    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.017609    3.974027   10.000897    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.954933    5.992557    9.860421    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997503    6.019256   12.004631    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973651    3.999951   12.019883    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996309    4.011867   14.024039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968832    6.021294   14.032295    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.984368    6.027267   16.030686    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.981180    4.011583   16.048404    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.015671    4.023495   18.023709    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.000627    6.040795   18.008834    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:02:36  -118.340355  -2.76
iter:   2 13:03:33  -122.897080  -2.47  -2.48
iter:   3 13:04:31  -118.107179  -2.90  -1.89
iter:   4 13:05:27  -118.066570  -3.64  -2.84
iter:   5 13:06:21  -118.048536c -4.55  -3.02
iter:   6 13:07:20  -118.043705c -4.70  -3.28
iter:   7 13:08:18  -118.042150c -4.91  -3.43
iter:   8 13:09:11  -118.041726c -5.26  -3.59
iter:   9 13:10:09  -118.042390c -5.74  -3.57
iter:  10 13:11:06  -118.041481c -5.68  -3.65
iter:  11 13:12:00  -118.041450c -5.86  -3.93
iter:  12 13:12:59  -118.041443c -6.29  -4.05c
iter:  13 13:13:57  -118.041375c -6.58  -4.09c
iter:  14 13:14:54  -118.041440c -6.52  -4.19c
iter:  15 13:15:50  -118.041172c -6.87  -4.33c
iter:  16 13:16:47  -118.041306c -6.76  -4.12c
iter:  17 13:17:43  -118.041289c -7.20  -4.50c
iter:  18 13:18:37  -118.041287c -7.36  -4.55c
iter:  19 13:19:34  -118.041278c -7.75c -4.66c

Converged after 19 iterations.

Dipole moment: (-6.677259, -4.013703, 0.199920) |e|*Ang

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

Kinetic:       -203.596572
Potential:      +27.160939
External:        +0.000000
XC:             +62.590474
Entropy (-ST):   -2.291015
Local:           -3.050610
--------------------------
Free energy:   -119.186785
Extrapolated:  -118.041278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30931    1.34245
  0   307     -0.28769    1.24373
  0   308     -0.26777    1.14805
  0   309     -0.22728    0.94675

  1   306     -0.27786    1.19697
  1   307     -0.24110    1.01578
  1   308     -0.22556    0.93816
  1   309     -0.19131    0.77098


Fermi level: -0.23794

No gap

Forces in eV/Ang:
  0 Pd   -0.00805   -0.00276   -0.00758
  1 Pd   -0.00392    0.01672    0.03260
  2 Pd   -0.00557    0.00119    0.00768
  3 Pd    0.00363   -0.00343   -0.00023
  4 Pd   -0.00340   -0.00473   -0.00299
  5 Pd    0.00109   -0.00198    0.02395
  6 Pd   -0.00208   -0.02905   -0.02544
  7 Pd   -0.00796    0.01379   -0.05281
  8 Pd   -0.01403   -0.00283    0.02244
  9 Pd   -0.00491   -0.00371   -0.00942
 10 Pd    0.00611    0.00675   -0.00285
 11 Au   -0.00119   -0.00538    0.00788
 12 Au    0.01483   -0.01574   -0.00744
 13 Au   -0.00716    0.01362    0.01719
 14 Pd    0.00185    0.01673   -0.02257
 15 Pd    0.00344   -0.00976   -0.02318
 16 Pd   -0.02704    0.01699   -0.01101
 17 Pd    0.00273   -0.00281    0.01732
 18 Pd    0.00532    0.00381   -0.01042
 19 Pd    0.00152   -0.01725   -0.01914
 20 Pd   -0.00566    0.00404    0.02624
 21 Pd    0.01426    0.00305    0.00277
 22 Pd    0.00221   -0.01998    0.04700
 23 Pd    0.01609   -0.01068    0.01080
 24 Au   -0.01323    0.02955    0.01219
 25 Pd    0.01294   -0.00357   -0.03220
 26 Pd   -0.00593   -0.01362   -0.04207
 27 Pd    0.00576   -0.01655   -0.00483
 28 Pd    0.00414   -0.00623   -0.00046
 29 Au    0.00580   -0.00656    0.04865
 30 Au    0.00553   -0.00283    0.04162
 31 Pd   -0.00531    0.00191   -0.00179
 32 Au   -0.00152    0.00198    0.00638
 33 Pd   -0.00304   -0.00672   -0.01397
 34 Pd   -0.00454   -0.00038    0.00082
 35 Pd   -0.00131    0.01726    0.01134
 36 Pd   -0.00694   -0.00287    0.00627
 37 Pd    0.03374    0.00870   -0.01251
 38 Au   -0.01166    0.02240   -0.06121
 39 Pd    0.00983    0.00572    0.00512
 40 Pd    0.00360   -0.00200    0.00490

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003489    0.044017    9.987753    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994156    1.974995   10.020148    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988057    2.004715   12.027553    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004050    0.008221   12.022274    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001032    0.010966   14.045212    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996902    1.996690   14.034151    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.002090    1.993110   16.029819    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991971    0.002914   16.044743    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.998653   -0.020055   17.992444    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979353    1.972523   18.015291    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971720    3.968603    9.989456    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.021645    6.043822    9.860274    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.989701    6.016989   11.993989    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.005956    3.998649   11.988266    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.997839    4.002049   14.043186    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007209    6.021989   14.050911    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997762    6.030475   16.012845    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997026    4.004652   16.039929    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.963622    4.024348   18.018886    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.976240    6.046246   18.008847    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992133    4.009751   19.766157    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.983909    0.039149   10.001756    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982921    2.031911   10.022914    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000018    2.003252   12.029578    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.969663    0.013330   11.996137    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.983421   -0.000343   14.041004    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980014    2.004234   14.028536    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985953    1.993086   16.031018    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981445    0.006544   16.018776    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.993064   -0.017094   18.121091    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.002286    1.976994   18.144553    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.016960    3.973308   10.000785    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.954594    5.992947    9.858854    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997486    6.018471   12.001408    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973285    4.001822   12.020435    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995532    4.013940   14.025797    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968212    6.021911   14.032244    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988153    6.029735   16.030426    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.979917    4.011669   16.041847    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.019708    4.024121   18.022725    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.001496    6.042404   18.009709    ( 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 13:20:57  -118.179564  -3.44
iter:   2 13:21:53  -121.202979  -2.71  -2.61
iter:   3 13:22:50  -118.077998  -3.14  -1.98
iter:   4 13:23:45  -118.046289  -4.08  -2.99
iter:   5 13:24:42  -118.045559c -5.07  -3.53
iter:   6 13:25:39  -118.044558c -5.40  -3.60
iter:   7 13:26:35  -118.044423c -5.60  -3.77
iter:   8 13:27:30  -118.044549c -5.99  -3.88
iter:   9 13:28:30  -118.044428c -6.53  -4.09c
iter:  10 13:29:27  -118.044557c -6.51  -4.08c
iter:  11 13:30:22  -118.044363c -6.60  -4.24c
iter:  12 13:31:18  -118.044473c -6.86  -4.31c
iter:  13 13:32:14  -118.044364c -7.23  -4.35c
iter:  14 13:33:09  -118.044302c -7.10  -4.49c
iter:  15 13:34:15  -118.044393c -7.63c -4.74c

Converged after 15 iterations.

Dipole moment: (-6.571841, -3.935334, 0.197362) |e|*Ang

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

Kinetic:       -203.830719
Potential:      +27.354389
External:        +0.000000
XC:             +62.633218
Entropy (-ST):   -2.290012
Local:           -3.056274
--------------------------
Free energy:   -119.189399
Extrapolated:  -118.044393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31113    1.34525
  0   307     -0.28972    1.24771
  0   308     -0.26896    1.14807
  0   309     -0.22885    0.94866

  1   306     -0.27850    1.19438
  1   307     -0.24156    1.01217
  1   308     -0.22672    0.93803
  1   309     -0.19164    0.76691


Fermi level: -0.23913

No gap

Forces in eV/Ang:
  0 Pd   -0.00293   -0.00076    0.00032
  1 Pd   -0.00120    0.00791    0.02877
  2 Pd    0.00683    0.00196    0.00143
  3 Pd    0.00270    0.00804   -0.00290
  4 Pd   -0.00028   -0.00743   -0.01136
  5 Pd    0.00457    0.00240    0.00115
  6 Pd   -0.01047   -0.00636   -0.00693
  7 Pd    0.00013   -0.00834   -0.00176
  8 Pd    0.00422    0.00080    0.00965
  9 Pd   -0.00144    0.00189    0.00009
 10 Pd   -0.00275   -0.00109   -0.00318
 11 Au    0.00328    0.00252    0.00611
 12 Au   -0.00804    0.00879   -0.00070
 13 Au    0.01259   -0.01890    0.01043
 14 Pd   -0.00338    0.00061    0.00223
 15 Pd    0.00634    0.00527    0.00871
 16 Pd   -0.00491    0.00990   -0.00311
 17 Pd    0.00153    0.00060    0.00073
 18 Pd    0.00310   -0.00604   -0.00662
 19 Pd    0.00565   -0.00740   -0.01359
 20 Pd   -0.00334    0.00059    0.00422
 21 Pd    0.00125    0.00008    0.00276
 22 Pd    0.00366   -0.00195    0.02694
 23 Pd   -0.01458    0.01212    0.00261
 24 Au    0.00620   -0.00445    0.00203
 25 Pd   -0.00327   -0.00613   -0.01294
 26 Pd   -0.00014    0.00422   -0.01304
 27 Pd    0.00740   -0.01012    0.00401
 28 Pd   -0.00038    0.00294    0.00703
 29 Au   -0.01099   -0.00471    0.02322
 30 Au    0.00475    0.01373    0.01725
 31 Pd   -0.00050   -0.00216    0.00265
 32 Au   -0.00066    0.00060    0.00967
 33 Pd    0.00340   -0.00066   -0.00802
 34 Pd   -0.00525   -0.00192   -0.00368
 35 Pd   -0.00499    0.00124    0.00066
 36 Pd    0.00014    0.00414   -0.01274
 37 Pd    0.00360    0.01363   -0.00031
 38 Au    0.00392    0.00102   -0.00965
 39 Pd    0.00208   -0.00120    0.01104
 40 Pd   -0.00050   -0.01408    0.00263

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.153    21.153   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    105.643   105.643   1.3% ||
Hamiltonian:                                14.988     0.105   0.0% |
 Atomic:                                     3.067     1.899   0.0% |
  XC Correction:                             1.168     1.168   0.0% |
 Calculate atomic Hamiltonians:              7.528     7.528   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 4.234     4.234   0.1% |
LCAO initialization:                        82.897     0.499   0.0% |
 LCAO eigensolver:                           8.264     0.002   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.383     0.383   0.0% |
  Potential matrix:                          7.748     7.748   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              72.245    72.245   0.9% |
 Set positions (LCAO WFS):                   1.889     0.387   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.081     1.081   0.0% |
  ST tci:                                    0.327     0.327   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.606     0.606   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                8086.093   341.384   4.1% |-|
 Davidson:                                6834.293  1417.433  17.0% |------|
  Apply H:                                 627.652   612.852   7.3% |--|
   HMM T:                                   14.800    14.800   0.2% |
  Subspace diag:                          1155.010     0.045   0.0% |
   calc_h_matrix:                          819.724   194.144   2.3% ||
    Apply H:                               625.580   609.249   7.3% |--|
     HMM T:                                 16.331    16.331   0.2% |
   diagonalize:                             23.082    23.082   0.3% |
   rotate_psi:                             312.160   312.160   3.7% ||
  calc. matrices:                         2426.904  1178.943  14.1% |-----|
   Apply H:                               1247.961  1217.671  14.6% |-----|
    HMM T:                                  30.290    30.290   0.4% |
  diagonalize:                             643.587   643.587   7.7% |--|
  rotate_psi:                              563.706   563.706   6.7% |--|
 Density:                                  557.246     0.009   0.0% |
  Atomic density matrices:                   2.125     2.125   0.0% |
  Mix:                                     202.010   202.010   2.4% ||
  Multipole moments:                         0.159     0.159   0.0% |
  Pseudo density:                          352.943   352.935   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              328.864     2.008   0.0% |
  Atomic:                                   62.789    36.293   0.4% |
   XC Correction:                           26.496    26.496   0.3% |
  Calculate atomic Hamiltonians:           164.917   164.917   2.0% ||
  Communicate:                               0.383     0.383   0.0% |
  Poisson:                                   1.231     1.231   0.0% |
  XC 3D grid:                               97.536    97.536   1.2% |
 Orthonormalize:                            24.306     0.003   0.0% |
  calc_s_matrix:                             3.875     3.875   0.0% |
  inverse-cholesky:                          0.378     0.378   0.0% |
  projections:                              13.550    13.550   0.2% |
  rotate_psi_s:                              6.500     6.500   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      41.056    41.056   0.5% |
-------------------------------------------------------------------
Total:                                              8352.477 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:34:33 2023
