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

User:   lacmarco@node438.cluster
Date:   Mon Mar 27 11:14:47 2023
Arch:   x86_64
Pid:    37496
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: 184.48 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       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdAu      AuPd      |  
 |    |Pd Au     Pd Au    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    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 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 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     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 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 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 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 11:17:25  -151.535996
iter:   2 11:18:24  -148.566295  -1.27  -1.21
iter:   3 11:19:27  -148.978088  -1.62  -1.24
iter:   4 11:20:35  -143.126656  -1.39  -1.24
iter:   5 11:21:43  -131.044831  -0.75  -1.28
iter:   6 11:22:50  -126.459961  -1.12  -1.56
iter:   7 11:23:59  -120.850683  -1.90  -1.79
iter:   8 11:25:07  -118.823593  -2.26  -1.83
iter:   9 11:26:15  -118.711557  -2.16  -1.91
iter:  10 11:27:22  -118.492626  -2.17  -1.98
iter:  11 11:28:29  -117.527603  -3.18  -2.10
iter:  12 11:29:35  -117.395797  -3.39  -2.17
iter:  13 11:30:42  -117.391535c -2.90  -2.22
iter:  14 11:31:48  -117.489017c -3.05  -2.28
iter:  15 11:32:54  -117.285983c -3.63  -2.30
iter:  16 11:34:01  -117.134852  -2.81  -2.37
iter:  17 11:35:06  -117.111286c -3.38  -2.65
iter:  18 11:36:12  -117.078435c -3.67  -2.77
iter:  19 11:37:18  -117.068662c -4.27  -2.87
iter:  20 11:38:24  -117.063816c -4.43  -3.08
iter:  21 11:39:31  -117.065888c -4.95  -3.28
iter:  22 11:40:36  -117.063655c -5.17  -3.33
iter:  23 11:41:43  -117.063048c -5.63  -3.31
iter:  24 11:42:48  -117.062729c -5.16  -3.48
iter:  25 11:43:54  -117.062759c -5.59  -3.64
iter:  26 11:45:01  -117.063444c -6.11  -3.67
iter:  27 11:46:06  -117.062536c -5.89  -3.66
iter:  28 11:47:12  -117.063886c -6.15  -3.77
iter:  29 11:48:18  -117.062604c -6.02  -3.76
iter:  30 11:49:23  -117.062774c -6.37  -3.89
iter:  31 11:50:29  -117.062732c -6.57  -4.10c
iter:  32 11:51:35  -117.062490c -6.48  -4.25c
iter:  33 11:52:40  -117.062625c -7.20  -4.28c
iter:  34 11:53:44  -117.062513c -7.40c -4.49c

Converged after 34 iterations.

Dipole moment: (-3.143171, -0.086429, 0.168163) |e|*Ang

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

Kinetic:       -183.597640
Potential:      +11.908218
External:        +0.000000
XC:             +58.828176
Entropy (-ST):   -2.239544
Local:           -3.081496
--------------------------
Free energy:   -118.182285
Extrapolated:  -117.062513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28096    1.46769
  0   307     -0.23860    1.28700
  0   308     -0.19930    1.09850
  0   309     -0.18453    1.02493

  1   306     -0.22097    1.20426
  1   307     -0.20052    1.10450
  1   308     -0.18263    1.01545
  1   309     -0.17503    0.97745


Fermi level: -0.17954

No gap

Forces in eV/Ang:
  0 Pd    0.01351   -0.00920    0.23696
  1 Pd    0.00267   -0.13895    0.11642
  2 Pd   -0.11596   -0.11906   -0.12107
  3 Pd   -0.11096    0.11722   -0.09710
  4 Pd    0.14476   -0.12645   -0.33517
  5 Pd   -0.00737   -0.23441   -0.32615
  6 Au   -0.02565   -0.00704   -0.26731
  7 Pd    0.17206   -0.24737    0.04689
  8 Au    0.18946   -0.17371    0.65527
  9 Pd    0.18447   -0.13316    0.51282
 10 Pd   -0.13720    0.00959    0.10698
 11 Pd   -0.13034    0.13050   -0.02911
 12 Pd   -0.12398    0.12340   -0.07648
 13 Au   -0.15989   -0.16906   -0.18642
 14 Pd   -0.24156    0.11855   -0.20152
 15 Pd   -0.13365    0.25361    0.10763
 16 Pd   -0.02772    0.02471   -0.17224
 17 Au    0.23508    0.33457   -0.12246
 18 Au   -0.25540    0.16341    0.94016
 19 Pd    0.19441    0.14133    0.24265
 20 Pd    0.05102    0.00772   -1.01297
 21 Pd   -0.01341    0.13110    0.09640
 22 Pd    0.00003    0.01369    0.24826
 23 Pd    0.12350   -0.12488   -0.12482
 24 Pd    0.10821    0.11470   -0.11108
 25 Pd   -0.12999   -0.00507   -0.14761
 26 Pd    0.00133    0.13704   -0.46209
 27 Au    0.02840   -0.01785    0.10980
 28 Au   -0.22407   -0.33313   -0.05418
 29 Pd   -0.16255   -0.12150    0.02567
 30 Pd   -0.18214    0.10535    0.24829
 31 Pd    0.12955   -0.12373   -0.03240
 32 Pd    0.13932   -0.01147    0.09988
 33 Au    0.16938    0.16705   -0.11984
 34 Pd    0.10637   -0.11983   -0.10326
 35 Pd    0.25612   -0.00093   -0.00473
 36 Pd    0.14061   -0.14123   -0.02724
 37 Pd    0.03234    0.03065    0.07403
 38 Pd   -0.13887    0.24683    0.05959
 39 Pd    0.09421    0.12148    0.32324
 40 Pd   -0.18498   -0.13445   -0.01968

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989560   -0.000920   10.023696    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993924    1.991552   10.011642    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976613    1.993541   11.993340    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982560    0.011722   11.995738    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002686   -0.012645   13.977378    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992920    1.982006   13.978280    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985644    2.004743   15.989611    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010862   -0.024737   16.021031    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.007155   -0.017371   18.087317    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012104    1.992131   18.073072    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.974489    4.011853   10.010698    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.980623    6.029392    9.997089    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975811    6.028683   11.997799    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.977667    3.993989   11.986805    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.964053    4.022750   13.990742    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980292    6.041704   14.021658    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985437    6.018814   15.999118    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.017165    4.044352   16.004096    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.962669    4.027236   18.115806    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013098    6.030476   18.046055    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998759    4.011667   19.925940    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.997763    0.013110   10.009640    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982765    2.006817   10.024826    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011454    1.992959   11.992965    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993583    0.011470   11.994339    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.986105   -0.000507   13.996134    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982894    2.019151   13.964686    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.001944    2.003662   16.027322    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.960355   -0.033313   16.010924    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.982848   -0.012150   18.024357    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964548    2.015982   18.046618    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.012059    3.998521    9.996760    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.996693    6.015195   10.009988    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.016042    6.033047   11.993464    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993399    3.998912   11.995122    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.024716    4.010802   14.010421    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996822    6.002219   14.008171    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002338    6.019408   16.023746    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968874    4.035578   16.022301    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008525    4.023043   18.054113    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.964264    6.002898   18.019822    ( 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 11:55:22  -136.638853  -1.28
iter:   2 11:56:28  -234.325535  -0.61  -1.58
iter:   3 11:57:35  -129.948245  -1.36  -1.18
iter:   4 11:58:41  -119.122957  -1.84  -1.79
iter:   5 11:59:47  -117.960071  -2.46  -2.15
iter:   6 12:00:53  -117.937126  -3.05  -2.32
iter:   7 12:01:59  -117.553564  -2.93  -2.31
iter:   8 12:03:05  -117.436809  -3.75  -2.50
iter:   9 12:04:11  -117.414988c -3.49  -2.69
iter:  10 12:05:18  -117.392954c -3.88  -2.80
iter:  11 12:06:23  -117.389938c -4.41  -2.97
iter:  12 12:07:31  -117.386043c -4.89  -3.04
iter:  13 12:08:37  -117.394880c -4.91  -3.07
iter:  14 12:09:43  -117.384186c -4.36  -3.07
iter:  15 12:10:50  -117.384027c -5.10  -3.35
iter:  16 12:11:56  -117.382956c -5.11  -3.47
iter:  17 12:13:02  -117.383274c -5.27  -3.71
iter:  18 12:14:08  -117.382791c -5.78  -3.74
iter:  19 12:15:15  -117.382034c -5.74  -3.89
iter:  20 12:16:22  -117.382583c -6.26  -3.90
iter:  21 12:17:27  -117.382282c -6.55  -4.05c
iter:  22 12:18:34  -117.382391c -6.66  -4.24c
iter:  23 12:19:41  -117.382440c -7.00  -4.35c
iter:  24 12:21:13  -117.382543c -6.92  -4.41c
iter:  25 12:22:22  -117.382600c -7.09  -4.53c
iter:  26 12:23:32  -117.382316c -7.18  -4.58c
iter:  27 12:24:31  -117.382509c -7.15  -4.22c
iter:  28 12:25:21  -117.382475c -7.59c -4.82c

Converged after 28 iterations.

Dipole moment: (-2.916867, 2.861172, 0.147347) |e|*Ang

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

Kinetic:       -191.472006
Potential:      +18.492524
External:        +0.000000
XC:             +59.806141
Entropy (-ST):   -2.236264
Local:           -3.091002
--------------------------
Free energy:   -118.500607
Extrapolated:  -117.382475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28867    1.46487
  0   307     -0.24016    1.25519
  0   308     -0.20455    1.08273
  0   309     -0.18935    1.00694

  1   306     -0.22910    1.20282
  1   307     -0.21102    1.11477
  1   308     -0.19657    1.04298
  1   309     -0.19060    1.01315


Fermi level: -0.18797

No gap

Forces in eV/Ang:
  0 Pd    0.00167   -0.00516    0.04147
  1 Pd   -0.00392   -0.08814   -0.00147
  2 Pd   -0.01051   -0.01587   -0.06509
  3 Pd    0.01671   -0.04024   -0.09787
  4 Pd   -0.04233   -0.00151   -0.06097
  5 Pd    0.02290    0.01533   -0.05220
  6 Au    0.01236    0.01499    0.13988
  7 Pd   -0.05531    0.01580    0.11903
  8 Au    0.00698   -0.01368    0.21247
  9 Pd    0.00392   -0.11119    0.04723
 10 Pd   -0.08526    0.00808   -0.00070
 11 Pd   -0.05262    0.05855    0.01616
 12 Pd    0.00497   -0.00454   -0.04635
 13 Au    0.06328    0.08575   -0.00001
 14 Pd    0.01916    0.01510   -0.07171
 15 Pd    0.02394    0.00259   -0.17723
 16 Pd    0.00552   -0.01176    0.13825
 17 Au   -0.11987   -0.05920    0.10323
 18 Au   -0.23158    0.00520    0.18117
 19 Pd    0.06015    0.11459    0.07326
 20 Pd    0.14101    0.03090   -0.39890
 21 Pd   -0.00544    0.06417   -0.00767
 22 Pd    0.00896    0.00152    0.04290
 23 Pd   -0.00503    0.00390   -0.04714
 24 Pd    0.00292   -0.01680   -0.01377
 25 Pd    0.00921    0.01019   -0.09012
 26 Pd   -0.01734   -0.04941   -0.04852
 27 Au   -0.01137    0.02349    0.02036
 28 Au    0.12815    0.07678    0.01663
 29 Pd   -0.05791   -0.05039    0.08965
 30 Pd   -0.01124   -0.02124    0.03737
 31 Pd    0.05835   -0.03970    0.00791
 32 Pd    0.07813   -0.00277    0.00006
 33 Au   -0.04769   -0.05540   -0.03569
 34 Pd   -0.02152    0.03482   -0.10192
 35 Pd    0.01175    0.02180   -0.14851
 36 Pd    0.00429   -0.00372   -0.11903
 37 Pd    0.00092   -0.01222   -0.02083
 38 Pd    0.05018   -0.01746    0.14024
 39 Pd    0.12632    0.03564    0.10502
 40 Pd   -0.07527   -0.01829    0.05824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989962   -0.001676   10.032200    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993495    1.978930   10.013206    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973622    1.989863   11.983742    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982900    0.008660   11.982575    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999785   -0.014715   13.965073    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995550    1.980337   13.967159    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.986739    2.006432   16.002353    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006816   -0.026544   16.035974    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.010822   -0.021604   18.122534    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.015330    1.976837   18.086388    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.962237    4.012963   10.012213    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972378    6.038349    9.998588    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974552    6.029984   11.991109    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.982849    4.001722   11.984017    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962735    4.026329   13.979150    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981158    6.045804   14.002060    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985683    6.017776   16.013086    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.006336    4.042270   16.014618    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.931142    4.030301   18.151536    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.023201    6.046299   18.058448    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.016394    4.015479   19.863069    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.996912    0.022748   10.010163    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983837    2.007203   10.033670    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.012698    1.991559   11.985459    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995549    0.011175   11.991031    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985264    0.000637   13.983144    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980840    2.015288   13.951974    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.001009    2.006206   16.031399    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.972340   -0.029106   16.012105    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.973490   -0.019995   18.035468    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.960481    2.015015   18.054801    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.020977    3.991921    9.997223    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.008125    6.014692   10.011488    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.012868    6.028916   11.987402    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992413    4.001288   11.981383    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.029950    4.013397   13.992581    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999437    5.999664   13.993521    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002931    6.018403   16.022360    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.972803    4.037179   16.039972    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.025048    4.029122   18.071511    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.952493    5.998700   18.026496    ( 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 12:29:02  -121.818211  -1.93
iter:   2 12:30:08  -156.292194  -1.30  -1.90
iter:   3 12:31:17  -121.803727  -1.95  -1.45
iter:   4 12:32:26  -117.904749  -2.36  -2.02
iter:   5 12:33:37  -117.549223  -3.12  -2.41
iter:   6 12:34:46  -117.559506  -3.64  -2.66
iter:   7 12:35:56  -117.461433c -3.74  -2.66
iter:   8 12:37:04  -117.454274c -4.38  -2.99
iter:   9 12:38:13  -117.448757c -4.20  -3.08
iter:  10 12:39:23  -117.449156c -5.03  -3.29
iter:  11 12:40:33  -117.446338c -5.12  -3.29
iter:  12 12:41:44  -117.448751c -5.22  -3.46
iter:  13 12:42:54  -117.446635c -5.24  -3.50
iter:  14 12:44:04  -117.446417c -5.78  -3.52
iter:  15 12:45:14  -117.446179c -5.79  -3.65
iter:  16 12:46:24  -117.445988c -6.09  -3.83
iter:  17 12:47:34  -117.446244c -5.85  -3.96
iter:  18 12:48:43  -117.445798c -6.54  -3.97
iter:  19 12:49:52  -117.446025c -6.72  -4.08c
iter:  20 12:51:02  -117.445813c -6.84  -4.10c
iter:  21 12:52:12  -117.445685c -6.62  -4.27c
iter:  22 12:53:22  -117.445710c -7.13  -4.31c
iter:  23 12:54:32  -117.445701c -7.23  -4.37c
iter:  24 12:55:42  -117.445918c -6.92  -4.46c
iter:  25 12:56:52  -117.445770c -7.70c -4.58c

Converged after 25 iterations.

Dipole moment: (-2.596731, 3.087652, 0.129101) |e|*Ang

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

Kinetic:       -193.150233
Potential:      +19.785542
External:        +0.000000
XC:             +60.133097
Entropy (-ST):   -2.231359
Local:           -3.098496
--------------------------
Free energy:   -118.561449
Extrapolated:  -117.445770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29510    1.46566
  0   307     -0.24413    1.24459
  0   308     -0.21011    1.07942
  0   309     -0.19393    0.99868

  1   306     -0.23591    1.20559
  1   307     -0.22085    1.13249
  1   308     -0.20697    1.06379
  1   309     -0.19860    1.02200


Fermi level: -0.19420

No gap

Forces in eV/Ang:
  0 Pd   -0.02192    0.00273   -0.04251
  1 Pd   -0.01505    0.00068   -0.01484
  2 Pd    0.05002    0.04830   -0.00213
  3 Pd    0.02480   -0.01150   -0.00909
  4 Pd    0.00567    0.02124    0.03940
  5 Pd   -0.01547    0.01954    0.02391
  6 Au    0.01988    0.00721    0.07413
  7 Pd   -0.05378    0.01257   -0.00322
  8 Au   -0.05517   -0.00928    0.12773
  9 Pd   -0.01276   -0.08758   -0.03973
 10 Pd    0.00243   -0.01046   -0.02060
 11 Pd   -0.01875    0.00902   -0.02698
 12 Pd    0.01731   -0.02969   -0.01581
 13 Au   -0.00404   -0.01069   -0.06887
 14 Pd    0.01567   -0.02956    0.01217
 15 Pd   -0.00066   -0.01008    0.00821
 16 Pd    0.01814    0.00207    0.08756
 17 Au   -0.04583   -0.01544    0.08676
 18 Au   -0.14603   -0.00025    0.04269
 19 Pd    0.00304    0.05918   -0.01846
 20 Pd    0.11529    0.02969   -0.05654
 21 Pd    0.02666    0.00240   -0.03168
 22 Pd    0.00907   -0.02252   -0.03630
 23 Pd   -0.03318    0.01803   -0.01064
 24 Pd   -0.04662   -0.04915   -0.02134
 25 Pd    0.01460    0.00228    0.02027
 26 Pd    0.01204    0.00360    0.05109
 27 Au   -0.01071    0.01889   -0.01542
 28 Au    0.04289    0.03206    0.03254
 29 Pd    0.04095   -0.00783    0.04047
 30 Pd   -0.02172   -0.08297    0.04145
 31 Pd    0.00774   -0.01374   -0.02747
 32 Pd    0.00953    0.02886   -0.03358
 33 Au    0.00718    0.00953   -0.09181
 34 Pd   -0.00717    0.01852   -0.01178
 35 Pd   -0.00767   -0.01432    0.02448
 36 Pd   -0.00441    0.01039    0.00327
 37 Pd   -0.00454   -0.00538   -0.06856
 38 Pd    0.02023   -0.03094   -0.00887
 39 Pd    0.11986   -0.00494   -0.05460
 40 Pd   -0.05285    0.08888    0.06290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987330   -0.001563   10.030114    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991477    1.975146   10.012302    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978671    1.994505   11.980447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985582    0.007032   11.977625    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000535   -0.013171   13.965305    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994191    1.981204   13.965751    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.989422    2.007739   16.013628    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999821   -0.026668   16.039535    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.005664   -0.024746   18.151050    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.015459    1.961131   18.087287    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.958779    4.011952   10.010511    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.967247    6.042414    9.995361    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975810    6.027152   11.987021    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.982798    4.001410   11.973551    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.963159    4.024057   13.976769    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980598    6.046852   13.998775    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987920    6.017910   16.026877    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.998990    4.041508   16.027705    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.903277    4.031880   18.170782    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.027119    6.058548   18.060437    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.035803    4.020267   19.834900    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000039    0.026140   10.006741    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985264    2.004491   10.032521    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.009406    1.992869   11.981579    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.990640    0.005410   11.986902    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.986248    0.001188   13.981729    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981873    2.015492   13.952940    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999553    2.009163   16.031014    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.979655   -0.025680   16.016280    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.975548   -0.023584   18.043550    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.955746    2.004709   18.063429    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.024863    3.987877    9.993658    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.012918    6.018197   10.008085    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.013870    6.029967   11.973530    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.991801    4.003629   11.975913    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.031602    4.012210   13.991232    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.000254    5.999624   13.990141    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002666    6.017623   16.013631    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.975651    4.034900   16.043558    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.044987    4.030637   18.070546    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.941838    6.008320   18.036103    ( 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 12:58:37  -118.567061  -2.46
iter:   2 12:59:44  -129.660836  -1.92  -2.18
iter:   3 13:00:51  -118.451399  -2.38  -1.73
iter:   4 13:01:58  -117.535845  -2.97  -2.27
iter:   5 13:03:05  -117.485852  -3.65  -2.82
iter:   6 13:04:13  -117.478203c -4.26  -3.02
iter:   7 13:05:19  -117.472624c -4.91  -3.17
iter:   8 13:06:25  -117.470523c -4.76  -3.35
iter:   9 13:07:32  -117.470106c -5.19  -3.53
iter:  10 13:08:39  -117.469721c -5.69  -3.65
iter:  11 13:09:45  -117.469971c -5.62  -3.75
iter:  12 13:10:52  -117.469542c -5.74  -3.83
iter:  13 13:11:59  -117.469886c -6.31  -3.77
iter:  14 13:13:07  -117.469535c -6.51  -4.04c
iter:  15 13:14:14  -117.469463c -6.35  -4.06c
iter:  16 13:15:22  -117.469471c -6.48  -4.23c
iter:  17 13:16:28  -117.469391c -6.94  -4.26c
iter:  18 13:17:35  -117.469390c -7.16  -4.31c
iter:  19 13:18:43  -117.469207c -6.83  -4.37c
iter:  20 13:19:49  -117.469346c -7.56c -4.57c

Converged after 20 iterations.

Dipole moment: (-2.355128, 3.330174, 0.119580) |e|*Ang

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

Kinetic:       -195.183271
Potential:      +21.419921
External:        +0.000000
XC:             +60.512854
Entropy (-ST):   -2.227411
Local:           -3.105144
--------------------------
Free energy:   -118.583051
Extrapolated:  -117.469346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29954    1.46218
  0   307     -0.25006    1.24742
  0   308     -0.21442    1.07436
  0   309     -0.19837    0.99423

  1   306     -0.24260    1.21209
  1   307     -0.22651    1.13413
  1   308     -0.21348    1.06966
  1   309     -0.20374    1.02108


Fermi level: -0.19953

No gap

Forces in eV/Ang:
  0 Pd   -0.01644    0.01205   -0.03289
  1 Pd   -0.00940    0.00422   -0.04091
  2 Pd   -0.00671   -0.00720    0.01565
  3 Pd    0.00148   -0.00271    0.01669
  4 Pd   -0.00680    0.01289    0.02095
  5 Pd   -0.01041    0.02779    0.03877
  6 Au    0.00151   -0.00072    0.05525
  7 Pd   -0.01254    0.01278   -0.01990
  8 Au   -0.05770   -0.00264    0.06200
  9 Pd   -0.01188   -0.01511   -0.04102
 10 Pd    0.00719   -0.00871   -0.04469
 11 Pd   -0.00667   -0.00100   -0.04487
 12 Pd    0.01365   -0.00283    0.01107
 13 Au    0.02023    0.01248   -0.01724
 14 Pd    0.02637   -0.00809    0.03969
 15 Pd   -0.00060   -0.04199    0.02273
 16 Pd   -0.01333    0.00065    0.04379
 17 Au   -0.00871    0.00169    0.07157
 18 Au   -0.02520   -0.00291    0.02568
 19 Pd   -0.00600    0.00061   -0.04388
 20 Pd    0.05178    0.01146    0.00305
 21 Pd    0.01354    0.00205   -0.05243
 22 Pd    0.01133   -0.01856   -0.02876
 23 Pd   -0.00007    0.01028    0.01222
 24 Pd    0.00927    0.01519    0.01205
 25 Pd    0.01213    0.00068    0.02792
 26 Pd    0.02209   -0.00819    0.02510
 27 Au   -0.01181   -0.02078   -0.00573
 28 Au    0.00034    0.00512    0.01586
 29 Pd    0.04298    0.01172   -0.01997
 30 Pd   -0.02290   -0.07916    0.02123
 31 Pd    0.00034   -0.00570   -0.04251
 32 Pd    0.00202    0.01283   -0.05610
 33 Au   -0.01744   -0.01972   -0.01822
 34 Pd   -0.00839   -0.00668    0.01451
 35 Pd   -0.04151    0.00382    0.01778
 36 Pd    0.00928    0.01494    0.02658
 37 Pd    0.00261    0.01220   -0.03112
 38 Pd    0.02193   -0.00316   -0.02974
 39 Pd    0.05915   -0.01508   -0.09995
 40 Pd   -0.03550    0.08585    0.02386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983816    0.000242   10.025647    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.989175    1.972507   10.005985    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979041    1.994548   11.980183    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986720    0.005787   11.976468    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999656   -0.011034   13.966550    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992357    1.985257   13.969282    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990803    2.008339   16.027773    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994912   -0.025374   16.039786    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.995456   -0.027210   18.177365    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.014378    1.950488   18.083796    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.956779    4.010358   10.003272    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.962950    6.045190    9.987265    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978057    6.025971   11.986173    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.986297    4.003907   11.966105    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.966849    4.022556   13.980211    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980168    6.041681   13.998751    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986712    6.017974   16.040542    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993799    4.041776   16.045060    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.884065    4.032706   18.188363    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.029312    6.065661   18.056358    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.053746    4.024415   19.814769    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.003239    0.029212    9.997485    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.987717    2.000617   10.029127    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.008466    1.994594   11.980808    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.990581    0.005662   11.986553    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.988193    0.001643   13.983639    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.985454    2.014049   13.954853    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.997079    2.007384   16.030667    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.983698   -0.023577   16.020438    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.981589   -0.024356   18.045050    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.949518    1.988429   18.071550    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.027772    3.984372    9.985661    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.016772    6.021483    9.998394    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.011444    6.027083   11.964300    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.990314    4.003605   11.974131    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.026889    4.012659   13.991229    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.002578    6.001372   13.991068    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003096    6.019137   16.005324    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980431    4.034130   16.042653    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.064217    4.029853   18.057362    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.930365    6.024676   18.044378    ( 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 13:21:29  -118.443784  -2.56
iter:   2 13:22:36  -131.546322  -1.86  -2.20
iter:   3 13:23:44  -118.714292  -2.36  -1.68
iter:   4 13:24:51  -117.607610  -2.93  -2.27
iter:   5 13:26:45  -117.496064  -3.58  -2.73
iter:   6 13:27:54  -117.507228c -4.55  -3.09
iter:   7 13:29:02  -117.491336c -4.74  -3.05
iter:   8 13:30:08  -117.484574c -4.71  -3.27
iter:   9 13:31:16  -117.484064c -5.14  -3.52
iter:  10 13:32:23  -117.484182c -5.76  -3.61
iter:  11 13:33:31  -117.483803c -6.02  -3.72
iter:  12 13:34:38  -117.484135c -5.53  -3.73
iter:  13 13:35:45  -117.484055c -6.10  -3.97
iter:  14 13:36:51  -117.484048c -6.54  -4.10c
iter:  15 13:37:58  -117.483742c -6.31  -4.13c
iter:  16 13:39:02  -117.483597c -6.77  -4.43c
iter:  17 13:40:05  -117.483807c -7.10  -4.41c
iter:  18 13:41:10  -117.483689c -7.30  -4.42c
iter:  19 13:42:17  -117.483700c -7.56c -4.66c

Converged after 19 iterations.

Dipole moment: (-2.132580, 3.023859, 0.111587) |e|*Ang

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

Kinetic:       -197.715285
Potential:      +23.512679
External:        +0.000000
XC:             +60.936280
Entropy (-ST):   -2.224374
Local:           -3.105187
--------------------------
Free energy:   -118.595887
Extrapolated:  -117.483700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30424    1.45978
  0   307     -0.25733    1.25661
  0   308     -0.21921    1.07171
  0   309     -0.20337    0.99268

  1   306     -0.24868    1.21578
  1   307     -0.23016    1.12595
  1   308     -0.21880    1.06969
  1   309     -0.20851    1.01834


Fermi level: -0.20484

No gap

Forces in eV/Ang:
  0 Pd   -0.00124    0.00679   -0.01757
  1 Pd   -0.00426    0.00939   -0.02037
  2 Pd    0.00837    0.00770    0.01031
  3 Pd    0.00412    0.00832    0.01766
  4 Pd    0.01350   -0.00518    0.02786
  5 Pd   -0.01284    0.01764    0.02136
  6 Au   -0.01823   -0.01094    0.02566
  7 Pd   -0.00968   -0.01080   -0.01083
  8 Au   -0.01580   -0.00307    0.01584
  9 Pd   -0.00812    0.01351    0.00206
 10 Pd    0.01111   -0.00702   -0.01966
 11 Pd    0.00031   -0.00063   -0.03483
 12 Pd   -0.00541   -0.00129    0.00341
 13 Au   -0.01766   -0.02032   -0.01219
 14 Pd    0.01779    0.00078    0.02914
 15 Pd   -0.01064   -0.01520    0.03948
 16 Pd   -0.01580    0.01354    0.01199
 17 Au    0.01107    0.00680    0.02635
 18 Au    0.01215    0.00166    0.01638
 19 Pd   -0.00631   -0.00010   -0.02617
 20 Pd    0.02358   -0.00481    0.01454
 21 Pd    0.00327   -0.00740   -0.01942
 22 Pd    0.00412   -0.00315   -0.01977
 23 Pd    0.00264   -0.00803    0.00841
 24 Pd   -0.00518   -0.00425    0.00764
 25 Pd   -0.00663   -0.01083   -0.00501
 26 Pd    0.00698    0.01341    0.02479
 27 Au    0.00855   -0.01086   -0.02139
 28 Au   -0.00041   -0.00431   -0.01919
 29 Pd   -0.00639    0.01317   -0.02081
 30 Pd   -0.00806   -0.02894    0.02013
 31 Pd    0.00073   -0.00287   -0.03524
 32 Pd   -0.00922    0.00189   -0.02010
 33 Au    0.01960    0.01968    0.00663
 34 Pd    0.00689    0.00127    0.01721
 35 Pd   -0.01452   -0.00020    0.02990
 36 Pd    0.00389   -0.00162    0.00765
 37 Pd    0.00324    0.01076   -0.00415
 38 Pd    0.00993    0.00409   -0.01542
 39 Pd    0.00462   -0.01217   -0.06012
 40 Pd   -0.00257    0.02137    0.01217

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.982632    0.001583   10.022212    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.987871    1.972416   10.001594    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.980633    1.995909   11.980942    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.987878    0.006269   11.977715    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001105   -0.011121   13.970420    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990182    1.988840   13.972711    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988884    2.007153   16.036345    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991541   -0.026440   16.039300    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.990501   -0.028497   18.188989    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013001    1.948054   18.083517    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.957116    4.008983    9.998709    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.961317    6.046378    9.980409    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977980    6.025251   11.985880    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.985062    4.002180   11.961914    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970359    4.022206   13.984486    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978716    6.038420   14.002912    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984451    6.019801   16.047276    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992821    4.042317   16.054376    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.877837    4.033250   18.197082    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.029563    6.068882   18.052318    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.063487    4.025261   19.807804    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.004648    0.029512    9.992314    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.989020    1.999076   10.025715    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.008309    1.994031   11.981244    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.989472    0.004573   11.987154    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.987882    0.000353   13.982787    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.987233    2.015272   13.958607    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.997502    2.005832   16.027694    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.985927   -0.022916   16.019178    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.981965   -0.023258   18.043652    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.946556    1.979696   18.077062    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.029163    3.982640    9.978698    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.017189    6.022765    9.993074    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.013361    6.028863   11.961818    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.990730    4.004178   11.975107    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.023930    4.012771   13.994404    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.003720    6.001556   13.991399    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003623    6.020843   16.002010    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983453    4.034195   16.041383    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.071582    4.028286   18.046443    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.926116    6.032102   18.049069    ( 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 13:46:05  -117.895827  -3.05
iter:   2 13:47:14  -125.417776  -2.20  -2.37
iter:   3 13:48:22  -117.965160  -2.71  -1.81
iter:   4 13:49:30  -117.526495  -3.37  -2.47
iter:   5 13:50:38  -117.491218  -4.03  -2.96
iter:   6 13:51:47  -117.491719c -4.91  -3.37
iter:   7 13:52:55  -117.489303c -5.22  -3.45
iter:   8 13:54:04  -117.487876c -5.27  -3.64
iter:   9 13:55:12  -117.487972c -5.90  -3.76
iter:  10 13:56:20  -117.487774c -6.27  -3.92
iter:  11 13:57:28  -117.487873c -6.37  -3.94
iter:  12 13:58:35  -117.487960c -6.13  -4.11c
iter:  13 13:59:43  -117.487900c -6.73  -4.21c
iter:  14 14:00:50  -117.487951c -7.02  -4.33c
iter:  15 14:01:58  -117.487699c -6.74  -4.29c
iter:  16 14:03:02  -117.487772c -7.36  -4.45c
iter:  17 14:03:57  -117.487724c -7.65c -4.66c

Converged after 17 iterations.

Dipole moment: (-2.011523, 3.069225, 0.109397) |e|*Ang

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

Kinetic:       -199.169530
Potential:      +24.726303
External:        +0.000000
XC:             +61.175830
Entropy (-ST):   -2.223105
Local:           -3.108775
--------------------------
Free energy:   -118.599277
Extrapolated:  -117.487724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30643    1.45861
  0   307     -0.26086    1.26147
  0   308     -0.22193    1.07289
  0   309     -0.20584    0.99261

  1   306     -0.25131    1.21648
  1   307     -0.23159    1.12074
  1   308     -0.22012    1.06390
  1   309     -0.21045    1.01564


Fermi level: -0.20732

No gap

Forces in eV/Ang:
  0 Pd    0.00480    0.00276   -0.00059
  1 Pd    0.00288    0.00032   -0.01130
  2 Pd   -0.01043   -0.00958    0.00617
  3 Pd   -0.00775    0.00148    0.00217
  4 Pd    0.00887   -0.00298    0.00087
  5 Pd   -0.00638    0.00186    0.01344
  6 Au   -0.00570   -0.00263    0.01132
  7 Pd   -0.00028    0.00232    0.00061
  8 Au    0.00560   -0.00229    0.00347
  9 Pd   -0.00135    0.00645    0.00796
 10 Pd    0.00070   -0.00075   -0.01027
 11 Pd    0.00651   -0.00145   -0.00723
 12 Pd    0.00249    0.00459   -0.00378
 13 Au    0.00950    0.00878   -0.00425
 14 Pd    0.00396    0.00622    0.01730
 15 Pd   -0.00434   -0.00908    0.01067
 16 Pd   -0.00953    0.00128    0.00223
 17 Au    0.00014   -0.00146    0.00233
 18 Au    0.01662    0.00466    0.00966
 19 Pd   -0.00654   -0.00345    0.00261
 20 Pd    0.01542   -0.00047    0.01121
 21 Pd   -0.00462   -0.00314   -0.00561
 22 Pd    0.00146    0.00353   -0.00287
 23 Pd    0.00618    0.00172    0.00024
 24 Pd    0.01768    0.01515    0.00410
 25 Pd   -0.01231   -0.00074   -0.00107
 26 Pd    0.00616    0.00936   -0.00433
 27 Au    0.00395   -0.01532   -0.00951
 28 Au   -0.01502   -0.01173   -0.01279
 29 Pd   -0.01869    0.01162   -0.01768
 30 Pd   -0.00404   -0.00196    0.01206
 31 Pd   -0.00058    0.00290   -0.00665
 32 Pd   -0.00422   -0.00593   -0.00592
 33 Au   -0.01170   -0.01478    0.00381
 34 Pd    0.00309   -0.00586    0.00403
 35 Pd   -0.00527    0.00739    0.00331
 36 Pd    0.00647   -0.00977    0.00518
 37 Pd    0.01071    0.00960    0.00797
 38 Pd    0.00379    0.01011    0.00301
 39 Pd   -0.01261   -0.00580   -0.01764
 40 Pd    0.00599   -0.00490    0.00138

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    25.138    25.138   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    113.872   113.872   1.1% |
Hamiltonian:                                16.983     0.100   0.0% |
 Atomic:                                     2.694     1.368   0.0% |
  XC Correction:                             1.326     1.326   0.0% |
 Calculate atomic Hamiltonians:              9.313     9.313   0.1% |
 Communicate:                                0.050     0.050   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 4.756     4.756   0.0% |
LCAO initialization:                        83.196     0.410   0.0% |
 LCAO eigensolver:                           7.075     0.002   0.0% |
  Calculate projections:                     0.070     0.070   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.385     0.385   0.0% |
  Potential matrix:                          6.533     6.533   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              73.974    73.974   0.7% |
 Set positions (LCAO WFS):                   1.738     0.416   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.875     0.875   0.0% |
  ST tci:                                    0.342     0.342   0.0% |
  mktci:                                     0.102     0.102   0.0% |
PWDescriptor:                                0.703     0.703   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                9682.663   204.909   2.0% ||
 Davidson:                                8386.661  1757.900  17.3% |------|
  Apply H:                                 667.022   654.217   6.4% |--|
   HMM T:                                   12.805    12.805   0.1% |
  Subspace diag:                          1403.917     0.045   0.0% |
   calc_h_matrix:                          972.939   264.279   2.6% ||
    Apply H:                               708.660   694.321   6.8% |--|
     HMM T:                                 14.339    14.339   0.1% |
   diagonalize:                             29.957    29.957   0.3% |
   rotate_psi:                             400.976   400.976   3.9% |-|
  calc. matrices:                         2971.244  1650.629  16.2% |-----|
   Apply H:                               1320.615  1294.773  12.7% |----|
    HMM T:                                  25.841    25.841   0.3% |
  diagonalize:                             779.703   779.703   7.7% |--|
  rotate_psi:                              806.875   806.875   7.9% |--|
 Density:                                  608.017     0.009   0.0% |
  Atomic density matrices:                   2.113     2.113   0.0% |
  Mix:                                     235.653   235.653   2.3% ||
  Multipole moments:                         0.176     0.176   0.0% |
  Pseudo density:                          370.065   370.057   3.6% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              393.400     2.063   0.0% |
  Atomic:                                   85.517    58.304   0.6% |
   XC Correction:                           27.213    27.213   0.3% |
  Calculate atomic Hamiltonians:           202.712   202.712   2.0% ||
  Communicate:                               0.923     0.923   0.0% |
  Poisson:                                   1.634     1.634   0.0% |
  XC 3D grid:                              100.551   100.551   1.0% |
 Orthonormalize:                            89.676     0.003   0.0% |
  calc_s_matrix:                             5.322     5.322   0.1% |
  inverse-cholesky:                         58.823    58.823   0.6% |
  projections:                              17.244    17.244   0.2% |
  rotate_psi_s:                              8.283     8.283   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     243.265   243.265   2.4% ||
-------------------------------------------------------------------
Total:                                             10165.861 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 14:04:13 2023
