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

User:   lacmarco@node496.cluster
Date:   Mon Mar 27 10:03:50 2023
Arch:   x86_64
Pid:    33674
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: -9041063.528220

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: 182.56 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    AuPd      AuPd      |  
 |    |Pd Au     Pd Au    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    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 Au     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 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     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 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 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 10:06:19  -150.641929
iter:   2 10:07:14  -151.762115  -1.25  -1.21
iter:   3 10:08:06  -146.634803  -1.59  -1.22
iter:   4 10:09:01  -138.684097  -1.41  -1.24
iter:   5 10:09:59  -125.922196  -0.80  -1.31
iter:   6 10:10:54  -122.919386  -1.34  -1.60
iter:   7 10:11:49  -120.135085  -2.10  -1.78
iter:   8 10:12:43  -118.188807  -1.99  -1.82
iter:   9 10:13:40  -118.496388  -2.45  -1.96
iter:  10 10:14:34  -117.169536  -2.48  -1.97
iter:  11 10:15:30  -117.043379  -3.00  -2.16
iter:  12 10:16:24  -116.766771  -2.68  -2.25
iter:  13 10:17:17  -116.693138  -3.31  -2.44
iter:  14 10:18:11  -116.658025c -3.47  -2.62
iter:  15 10:19:06  -116.616527c -3.67  -2.60
iter:  16 10:20:00  -116.733919c -3.74  -2.82
iter:  17 10:20:53  -116.587427c -3.84  -2.52
iter:  18 10:21:46  -116.583803c -4.47  -3.10
iter:  19 10:22:41  -116.583568c -5.05  -3.20
iter:  20 10:23:36  -116.585703c -4.93  -3.24
iter:  21 10:24:30  -116.583235c -5.01  -3.28
iter:  22 10:25:25  -116.583008c -5.66  -3.39
iter:  23 10:26:19  -116.582371c -5.56  -3.56
iter:  24 10:27:11  -116.581798c -5.83  -3.82
iter:  25 10:28:05  -116.583192c -6.28  -3.98
iter:  26 10:28:59  -116.581802c -6.42  -3.81
iter:  27 10:29:53  -116.581862c -6.81  -4.14c
iter:  28 10:30:47  -116.581891c -6.80  -4.19c
iter:  29 10:31:41  -116.581905c -6.94  -4.29c
iter:  30 10:32:36  -116.581916c -7.28  -4.39c
iter:  31 10:33:29  -116.581837c -7.32  -4.49c
iter:  32 10:34:22  -116.582238c -7.47c -4.53c

Converged after 32 iterations.

Dipole moment: (-3.858877, -0.228419, 0.032585) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -175.417487
Potential:       +7.971822
External:        +0.000000
XC:             +54.806978
Entropy (-ST):   -2.107558
Local:           -2.889772
--------------------------
Free energy:   -117.636017
Extrapolated:  -116.582238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31256    1.42399
  0   304     -0.30806    1.40535
  0   305     -0.27005    1.23549
  0   306     -0.24690    1.12358

  1   303     -0.29449    1.34713
  1   304     -0.25787    1.17722
  1   305     -0.23997    1.08934
  1   306     -0.17431    0.76574


Fermi level: -0.22205

No gap

Forces in eV/Ang:
  0 Pd    0.00242   -0.00332    0.22189
  1 Pd   -0.00115   -0.14076    0.08331
  2 Pd   -0.22972   -0.12207   -0.26042
  3 Pd    0.00106   -0.11165   -0.25114
  4 Pd   -0.26839   -0.26456   -0.30815
  5 Au   -0.00687   -0.18128   -0.56294
  6 Au   -0.38742   -0.41626    0.09835
  7 Au    0.00542   -0.52180    0.37581
  8 Pd   -0.15407   -0.12589    0.02929
  9 Pd    0.09183   -0.19356    0.56062
 10 Pd   -0.14290    0.00442    0.11151
 11 Pd   -0.00150    0.12930    0.10050
 12 Pd   -0.11160    0.11735   -0.08543
 13 Au    0.00370    0.16114   -0.34859
 14 Pd   -0.27954    0.25425   -0.31996
 15 Pd   -0.00850    0.15376   -0.15712
 16 Pd   -0.15134    0.29686   -0.07444
 17 Au    0.22372    0.52991    0.01106
 18 Au   -0.27701    0.16224    0.94516
 19 Pd    0.10271    0.21132    0.26108
 20 Au    0.10644    0.00426   -0.45538
 21 Pd   -0.00301   -0.00353    0.22378
 22 Pd    0.00236    0.00734    0.21506
 23 Pd    0.22741   -0.12332   -0.25502
 24 Pd   -0.00110    0.00655   -0.09486
 25 Pd    0.28387   -0.27899   -0.29106
 26 Pd    0.00013   -0.12173   -0.46537
 27 Au    0.37589   -0.20035    0.28130
 28 Pd    0.00528   -0.21330    0.05569
 29 Pd    0.15035   -0.12428    0.02532
 30 Pd   -0.09442   -0.22347    0.19408
 31 Pd    0.14127    0.00541    0.10840
 32 Pd    0.00417   -0.00857    0.22780
 33 Pd    0.11211    0.11816   -0.08349
 34 Pd    0.00334   -0.01178   -0.12382
 35 Pd    0.30518    0.25310   -0.28472
 36 Pd   -0.00227    0.14197   -0.18019
 37 Pd    0.14262    0.15393    0.03700
 38 Au   -0.17159    0.33173    0.04041
 39 Pd    0.10798    0.10635    0.37662
 40 Pd   -0.09647    0.24142   -0.08480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988451   -0.000332   10.022189    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993542    1.991371   10.008331    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.965237    1.993241   11.979405    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993762   -0.011165   11.980333    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.961370   -0.026456   13.980080    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992970    1.987319   13.954600    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.949467    1.963821   16.026177    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994198   -0.052180   16.053923    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.972802   -0.012589   18.024718    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.002839    1.986092   18.077851    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.973919    4.011336   10.011151    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993507    6.029272   10.010050    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977049    6.028077   11.996905    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994026    4.027009   11.970588    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960255    4.036320   13.978899    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992806    6.031718   13.995183    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973075    6.046028   16.008899    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.016028    4.063885   16.017448    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.960509    4.027118   18.116306    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.003928    6.037474   18.047897    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.004300    4.011321   19.981699    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998803   -0.000353   10.022378    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982997    2.006181   10.021506    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.021845    1.993115   11.979945    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982651    0.000655   11.995961    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.027491   -0.027899   13.981789    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982774    1.993275   13.964358    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.036693    1.985413   16.044472    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983290   -0.021330   16.021911    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014139   -0.012428   18.024322    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.973320    1.983100   18.041198    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.013231    4.011435   10.010840    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983179    6.015485   10.022780    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010315    6.028158   11.997099    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983096    4.009716   11.993066    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.029622    4.036205   13.982423    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982535    6.030539   13.992876    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013366    6.031735   16.020042    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.965603    4.044068   16.020384    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.009902    4.021530   18.059451    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.973115    6.040484   18.013310    ( 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 10:35:44  -138.095441  -1.06
iter:   2 10:36:40  -231.020914  -0.64  -1.56
iter:   3 10:37:35  -128.030876  -1.39  -1.18
iter:   4 10:38:32  -118.755086  -1.84  -1.80
iter:   5 10:39:29  -117.585060  -2.46  -2.10
iter:   6 10:40:26  -117.843933  -2.35  -2.27
iter:   7 10:41:23  -117.129749  -3.01  -2.19
iter:   8 10:42:19  -116.973029  -3.79  -2.48
iter:   9 10:43:18  -116.941493c -3.59  -2.66
iter:  10 10:44:14  -116.923975c -3.97  -2.75
iter:  11 10:45:11  -116.923364c -4.42  -2.88
iter:  12 10:46:07  -116.930576c -4.14  -2.94
iter:  13 10:47:05  -116.912966c -4.43  -2.86
iter:  14 10:48:02  -116.911950c -4.98  -3.26
iter:  15 10:49:00  -116.910374c -4.85  -3.27
iter:  16 10:49:58  -116.910478c -5.01  -3.52
iter:  17 10:50:54  -116.909910c -5.41  -3.65
iter:  18 10:51:51  -116.910933c -5.64  -3.81
iter:  19 10:52:49  -116.909548c -6.17  -3.77
iter:  20 10:53:47  -116.910323c -6.22  -3.86
iter:  21 10:54:44  -116.910051c -6.08  -3.95
iter:  22 10:55:39  -116.910014c -6.58  -4.10c
iter:  23 10:56:39  -116.909919c -6.69  -4.13c
iter:  24 10:57:34  -116.909768c -6.53  -4.22c
iter:  25 10:58:30  -116.910833c -6.55  -4.35c
iter:  26 10:59:26  -116.909987c -7.13  -4.05c
iter:  27 11:00:23  -116.910077c -7.30  -4.60c
iter:  28 11:01:20  -116.910076c -7.23  -4.66c
iter:  29 11:02:16  -116.910067c -7.48c -4.86c

Converged after 29 iterations.

Dipole moment: (-2.504690, 7.248814, 0.022805) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -185.389467
Potential:      +16.756556
External:        +0.000000
XC:             +55.661189
Entropy (-ST):   -2.121696
Local:           -2.877497
--------------------------
Free energy:   -117.970915
Extrapolated:  -116.910067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.30746    1.40004
  0   304     -0.30202    1.37692
  0   305     -0.26857    1.22531
  0   306     -0.24726    1.12205

  1   303     -0.29924    1.36496
  1   304     -0.26591    1.21261
  1   305     -0.23868    1.07958
  1   306     -0.17363    0.75932


Fermi level: -0.22273

No gap

Forces in eV/Ang:
  0 Pd   -0.02994   -0.02790    0.03988
  1 Pd    0.00023   -0.07729    0.03054
  2 Pd   -0.00843   -0.00256   -0.09830
  3 Pd    0.00325   -0.05735   -0.08114
  4 Pd    0.00006   -0.01849   -0.12466
  5 Au    0.01718   -0.02633    0.14245
  6 Au    0.14767    0.18322   -0.00768
  7 Au    0.04623    0.17243   -0.05360
  8 Pd   -0.11043   -0.08928    0.16850
  9 Pd   -0.00708   -0.13718    0.04076
 10 Pd   -0.10438    0.02126    0.01443
 11 Pd   -0.00031    0.09138   -0.03141
 12 Pd   -0.02972    0.01528   -0.09198
 13 Au    0.00944    0.01997   -0.07005
 14 Pd   -0.00968   -0.02210   -0.00953
 15 Pd    0.00329    0.06230   -0.16429
 16 Pd   -0.06699   -0.09781    0.04641
 17 Au   -0.12385   -0.17688    0.02788
 18 Au   -0.27375    0.02922    0.19580
 19 Pd    0.02396    0.09475    0.24347
 20 Au    0.14286    0.03056   -0.03799
 21 Pd    0.02957   -0.02829    0.04048
 22 Pd   -0.00049   -0.01030    0.00234
 23 Pd    0.00574   -0.00061   -0.08976
 24 Pd   -0.00137   -0.04157   -0.14309
 25 Pd    0.00243   -0.00104   -0.05046
 26 Pd   -0.01606    0.01345   -0.09336
 27 Au   -0.16685   -0.00103   -0.10419
 28 Pd   -0.04868   -0.08810   -0.06750
 29 Pd    0.10526   -0.08770    0.16516
 30 Pd   -0.00410   -0.07203    0.20580
 31 Pd    0.10440    0.02215    0.01329
 32 Pd    0.00164    0.01112    0.06612
 33 Pd    0.02874    0.01109   -0.08938
 34 Pd   -0.00230    0.03856   -0.08050
 35 Pd    0.02133   -0.02346   -0.12416
 36 Pd   -0.00105    0.03393   -0.13970
 37 Pd    0.07399    0.06935   -0.01224
 38 Au    0.13749   -0.01934    0.10183
 39 Pd    0.15728    0.04951    0.14650
 40 Pd   -0.04894    0.13703    0.07524

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985207   -0.003450   10.030315    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993547    1.980512   10.013090    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.960430    1.990897   11.964219    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994137   -0.019344   11.967186    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.956840   -0.032956   13.961195    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994738    1.981366   13.960715    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.959120    1.976887   16.026996    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.999362   -0.042081   16.054394    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.958082   -0.024512   18.043700    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.003614    1.967769   18.091800    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.960051    4.013744   10.014619    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993447    6.041483   10.008303    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.971901    6.031737   11.985370    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.995124    4.031924   11.957010    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.954468    4.038193   13.972445    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993024    6.041153   13.974502    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.963166    6.040314   16.012732    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.006222    4.053436   16.020693    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.925792    4.033066   18.153763    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.008293    6.051441   18.079022    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.021773    4.014746   19.969834    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.001996   -0.003516   10.030601    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982983    2.005175   10.025398    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.026318    1.990964   11.965787    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982482   -0.003795   11.978659    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.032556   -0.032729   13.971334    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981015    1.992693   13.946249    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.024741    1.981913   16.037796    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.978039   -0.034601   16.015446    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.028229   -0.024151   18.042870    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971275    1.971420   18.067058    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.027074    4.013957   10.014130    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983430    6.016560   10.033884    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015362    6.031372   11.985882    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982899    4.013748   11.982140    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.037120    4.037909   13.963988    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982381    6.036662   13.974503    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.023895    6.041946   16.019325    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.977787    4.047553   16.032239    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.028983    4.028759   18.081890    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.966115    6.059599   18.020131    ( 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 11:03:40  -127.655243  -1.74
iter:   2 11:04:36  -192.364510  -0.92  -1.70
iter:   3 11:05:32  -124.187358  -1.61  -1.30
iter:   4 11:06:27  -117.715271  -2.11  -1.93
iter:   5 11:07:25  -117.155003  -2.80  -2.35
iter:   6 11:08:23  -117.239912  -3.21  -2.55
iter:   7 11:09:21  -117.007514c -3.55  -2.48
iter:   8 11:10:16  -117.001395c -4.21  -2.84
iter:   9 11:11:11  -116.988929c -4.16  -2.87
iter:  10 11:12:07  -116.979838c -4.50  -3.03
iter:  11 11:13:05  -116.977682c -4.90  -3.15
iter:  12 11:13:59  -116.980645c -4.49  -3.25
iter:  13 11:14:51  -116.972913c -5.08  -3.05
iter:  14 11:15:42  -116.971813c -5.65  -3.56
iter:  15 11:16:49  -116.971062c -5.46  -3.57
iter:  16 11:17:54  -116.971166c -5.93  -3.82
iter:  17 11:18:57  -116.971237c -5.90  -3.89
iter:  18 11:19:59  -116.971469c -6.34  -4.10c
iter:  19 11:21:01  -116.970939c -6.41  -4.21c
iter:  20 11:22:04  -116.971668c -6.73  -4.18c
iter:  21 11:23:07  -116.971270c -6.95  -4.33c
iter:  22 11:24:09  -116.971311c -7.32  -4.51c
iter:  23 11:25:13  -116.971351c -7.47c -4.65c

Converged after 23 iterations.

Dipole moment: (-1.892440, 9.872855, 0.012777) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -189.556335
Potential:      +20.229516
External:        +0.000000
XC:             +56.318128
Entropy (-ST):   -2.124172
Local:           -2.900574
--------------------------
Free energy:   -118.033437
Extrapolated:  -116.971351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.30821    1.38702
  0   304     -0.30282    1.36385
  0   305     -0.26880    1.20813
  0   306     -0.25248    1.12892

  1   303     -0.30354    1.36700
  1   304     -0.27187    1.22279
  1   305     -0.24244    1.07928
  1   306     -0.18726    0.80601


Fermi level: -0.22655

No gap

Forces in eV/Ang:
  0 Pd   -0.02457   -0.01645   -0.06228
  1 Pd    0.00133   -0.02927   -0.00220
  2 Pd    0.07800    0.03396    0.01700
  3 Pd    0.00922    0.04585    0.02379
  4 Pd    0.02822    0.05274   -0.00145
  5 Au   -0.00896    0.01462   -0.04704
  6 Au   -0.01436    0.01644    0.06550
  7 Au   -0.06420   -0.02498    0.01606
  8 Pd   -0.04630   -0.02224    0.03644
  9 Pd   -0.01697   -0.06260    0.01280
 10 Pd   -0.03945    0.01820   -0.03077
 11 Pd   -0.00016    0.02543   -0.07856
 12 Pd    0.02608   -0.05327   -0.04644
 13 Au   -0.01459   -0.05202   -0.00386
 14 Pd    0.03472   -0.02437   -0.03623
 15 Pd    0.00194   -0.02182    0.00717
 16 Pd    0.10178   -0.02358    0.04596
 17 Au   -0.01569    0.03872    0.11656
 18 Au   -0.09339    0.02260    0.14212
 19 Pd   -0.00398    0.05317    0.02804
 20 Au    0.07723   -0.00390    0.01763
 21 Pd    0.02532   -0.01662   -0.05784
 22 Pd   -0.00251   -0.01356   -0.08053
 23 Pd   -0.07605    0.01420    0.00428
 24 Pd   -0.01010    0.01405   -0.05423
 25 Pd   -0.02665    0.04374   -0.05295
 26 Pd    0.00673    0.01076    0.02936
 27 Au    0.04129    0.07653    0.02359
 28 Pd    0.04944    0.12868   -0.05864
 29 Pd    0.03372   -0.00191    0.09621
 30 Pd   -0.02828   -0.07447    0.03397
 31 Pd    0.04186    0.01736   -0.03898
 32 Pd   -0.00010    0.01064   -0.05904
 33 Pd   -0.02348   -0.02621   -0.04756
 34 Pd    0.01605    0.00685   -0.00630
 35 Pd   -0.01806   -0.01682    0.01124
 36 Pd    0.00291   -0.04767   -0.05374
 37 Pd   -0.09104   -0.08685   -0.02183
 38 Au   -0.03245   -0.10348    0.02832
 39 Pd    0.11584    0.01281   -0.02189
 40 Pd   -0.03475    0.06333    0.10556

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.981348   -0.006347   10.026275    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993700    1.973329   10.014559    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.967318    1.993760   11.960694    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995321   -0.016938   11.965116    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.957978   -0.029606   13.954246    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994250    1.980703   13.955816    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.959557    1.981890   16.035059    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993613   -0.043066   16.057343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.947673   -0.031186   18.054013    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.002135    1.954235   18.099123    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.950731    4.016619   10.012453    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993406    6.048625    9.998940    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972991    6.027053   11.976130    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993800    4.027893   11.951369    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.955929    4.036618   13.965408    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993296    6.042024   13.968357    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971374    6.036525   16.019064    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.001857    4.055914   16.035196    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.903284    4.037972   18.184446    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.009481    6.062547   18.092811    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.036505    4.015397   19.966947    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.005924   -0.006447   10.027109    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982695    2.003310   10.017889    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.019543    1.991607   11.961136    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981261   -0.003573   11.966664    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.031808   -0.029923   13.961169    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981231    1.993443   13.942705    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.026649    1.989122   16.039101    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982084   -0.024517   16.006767    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.036977   -0.028412   18.059929    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.967125    1.958554   18.079688    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.036659    4.016775   10.010954    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983508    6.018108   10.031179    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014542    6.029668   11.976620    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984696    4.015791   11.977628    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.038190    4.037148   13.958705    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982662    6.033469   13.962009    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.017101    6.035563   16.016673    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.977488    4.037562   16.039377    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.048682    4.032803   18.087449    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.959638    6.073589   18.034261    ( 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 11:26:44  -119.939754  -2.25
iter:   2 11:27:46  -146.572619  -1.48  -1.98
iter:   3 11:28:49  -119.690475  -2.10  -1.52
iter:   4 11:29:51  -117.164191  -2.56  -2.12
iter:   5 11:30:54  -117.031265  -3.34  -2.63
iter:   6 11:31:56  -117.051756c -3.70  -2.87
iter:   7 11:32:58  -117.002033c -4.44  -2.79
iter:   8 11:33:59  -117.001826c -4.55  -3.17
iter:   9 11:35:01  -116.999068c -4.74  -3.24
iter:  10 11:36:04  -116.997342c -5.33  -3.42
iter:  11 11:37:07  -116.996831c -5.52  -3.52
iter:  12 11:38:09  -116.995053c -5.35  -3.64
iter:  13 11:39:12  -116.997446c -5.90  -3.75
iter:  14 11:40:14  -116.995107c -6.10  -3.75
iter:  15 11:41:16  -116.995256c -5.95  -3.88
iter:  16 11:42:18  -116.995561c -6.41  -4.09c
iter:  17 11:43:21  -116.995427c -6.55  -4.13c
iter:  18 11:44:23  -116.995346c -6.49  -4.19c
iter:  19 11:45:24  -116.994943c -6.76  -4.43c
iter:  20 11:46:26  -116.995256c -7.35  -4.52c
iter:  21 11:47:28  -116.995067c -7.49c -4.63c

Converged after 21 iterations.

Dipole moment: (-1.662582, 9.803857, 0.005608) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -193.228308
Potential:      +23.254086
External:        +0.000000
XC:             +56.954766
Entropy (-ST):   -2.122810
Local:           -2.914206
--------------------------
Free energy:   -118.056472
Extrapolated:  -116.995067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31292    1.38755
  0   304     -0.30697    1.36197
  0   305     -0.27182    1.20064
  0   306     -0.25703    1.12872

  1   303     -0.30782    1.36564
  1   304     -0.27854    1.23265
  1   305     -0.24777    1.08295
  1   306     -0.19512    0.82182


Fermi level: -0.23114

No gap

Forces in eV/Ang:
  0 Pd   -0.00447    0.00195   -0.06685
  1 Pd   -0.00047   -0.00516   -0.04543
  2 Pd    0.00414    0.00681   -0.00121
  3 Pd   -0.00820   -0.00090    0.00373
  4 Pd    0.00816    0.01555    0.02389
  5 Au   -0.00278    0.03778    0.04868
  6 Au    0.00939    0.00932    0.06715
  7 Au    0.00992   -0.00211    0.01776
  8 Pd   -0.01426    0.00511    0.00744
  9 Pd   -0.01082   -0.00273    0.00472
 10 Pd    0.00328   -0.00140   -0.05706
 11 Pd    0.00037   -0.01053   -0.05495
 12 Pd    0.04735   -0.00719   -0.01050
 13 Au    0.01164    0.00798   -0.03908
 14 Pd    0.02728   -0.00998    0.03295
 15 Pd   -0.00236   -0.04140    0.03459
 16 Pd   -0.01077   -0.02595    0.02973
 17 Au   -0.00916    0.00620    0.10266
 18 Au   -0.01280    0.01226    0.09384
 19 Pd   -0.00387    0.00834    0.00592
 20 Au    0.05181   -0.01567   -0.01059
 21 Pd    0.00423    0.00032   -0.07885
 22 Pd    0.00094   -0.00368   -0.05904
 23 Pd   -0.00484    0.02387   -0.00390
 24 Pd    0.01156    0.03845    0.01094
 25 Pd   -0.01291    0.01716    0.01563
 26 Pd    0.01497    0.01058    0.01151
 27 Au   -0.02676   -0.00901    0.04397
 28 Pd    0.00485    0.01770   -0.03570
 29 Pd   -0.02331    0.02864   -0.00415
 30 Pd   -0.01455   -0.05335    0.02012
 31 Pd   -0.00267    0.00095   -0.04712
 32 Pd    0.00003    0.00579   -0.09455
 33 Pd   -0.04696   -0.02612   -0.01704
 34 Pd   -0.00383   -0.04290    0.00666
 35 Pd   -0.03759   -0.01159    0.04254
 36 Pd    0.01472   -0.02398    0.05022
 37 Pd   -0.01106   -0.01343   -0.00654
 38 Au    0.02093    0.03285   -0.00384
 39 Pd    0.03768    0.00114   -0.01415
 40 Pd   -0.01822    0.01493    0.00824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.978940   -0.007509   10.016603    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993698    1.968757   10.009539    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.970022    1.995518   11.957634    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994727   -0.016908   11.963476    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.958956   -0.026943   13.952833    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993840    1.984854   13.960618    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.961627    1.986038   16.047340    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993141   -0.043131   16.061136    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.940260   -0.034272   18.060788    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.000228    1.946786   18.104211    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.946175    4.017783   10.004347    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993433    6.051200    9.987807    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979224    6.024642   11.970005    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994935    4.027906   11.942506    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.959471    4.034978   13.966279    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993102    6.037767   13.968616    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972190    6.031223   16.025833    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.998164    4.057088   16.054929    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.889437    4.042169   18.212976    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.009882    6.069409   18.101973    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.050860    4.013867   19.963068    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.008322   -0.007845   10.016060    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982708    2.001997   10.007512    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.016759    1.994787   11.957367    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982310    0.001259   11.961797    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.030405   -0.027117   13.958151    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983161    1.995030   13.940956    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.022968    1.990327   16.045057    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983858   -0.019493   15.998030    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.038656   -0.027383   18.067770    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.963307    1.945179   18.089782    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.041399    4.018241   10.003761    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983568    6.019582   10.018602    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.008458    6.025861   11.969640    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984877    4.011216   11.975690    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.034433    4.035597   13.960494    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984725    6.029636   13.962052    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013974    6.032258   16.014710    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.981160    4.038521   16.042761    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.063249    4.035257   18.089975    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.953969    6.082948   18.041490    ( 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 11:49:01  -117.718443  -2.54
iter:   2 11:50:05  -118.495025  -2.36  -2.26
iter:   3 11:51:08  -118.370887  -2.68  -2.16
iter:   4 11:52:11  -117.024937  -3.37  -2.19
iter:   5 11:53:15  -117.015262  -4.28  -3.11
iter:   6 11:54:18  -117.011058c -4.49  -3.19
iter:   7 11:55:21  -117.008008c -4.86  -3.33
iter:   8 11:56:25  -117.008975c -5.26  -3.43
iter:   9 11:57:28  -117.007643c -5.63  -3.60
iter:  10 11:58:32  -117.009097c -5.86  -3.66
iter:  11 11:59:36  -117.007878c -5.59  -3.69
iter:  12 12:00:41  -117.007985c -6.23  -3.88
iter:  13 12:01:45  -117.008303c -6.17  -4.07c
iter:  14 12:02:49  -117.007752c -6.48  -4.14c
iter:  15 12:03:54  -117.008118c -6.83  -4.26c
iter:  16 12:05:02  -117.007723c -6.66  -4.27c
iter:  17 12:06:10  -117.007828c -7.45c -4.53c

Converged after 17 iterations.

Dipole moment: (-1.614613, 9.303428, 0.003672) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -197.080999
Potential:      +26.449911
External:        +0.000000
XC:             +57.611242
Entropy (-ST):   -2.121235
Local:           -2.927364
--------------------------
Free energy:   -118.068445
Extrapolated:  -117.007828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31744    1.38897
  0   304     -0.31243    1.36750
  0   305     -0.27636    1.20234
  0   306     -0.26040    1.12473

  1   303     -0.31208    1.36598
  1   304     -0.28480    1.24243
  1   305     -0.25380    1.09210
  1   306     -0.19509    0.80151


Fermi level: -0.23533

No gap

Forces in eV/Ang:
  0 Pd    0.00568    0.00920   -0.03842
  1 Pd   -0.00129    0.00669   -0.04920
  2 Pd   -0.00062   -0.00380   -0.01389
  3 Pd    0.00009    0.00374   -0.00422
  4 Pd    0.01488   -0.00838    0.03424
  5 Au   -0.00772    0.02877    0.03226
  6 Au   -0.00841    0.00089    0.04203
  7 Au   -0.00233   -0.01933   -0.00305
  8 Pd    0.01396    0.00947   -0.01919
  9 Pd   -0.01051    0.02318    0.01506
 10 Pd    0.01886   -0.00999   -0.04516
 11 Pd   -0.00126   -0.01504   -0.04170
 12 Pd   -0.01551    0.01372    0.00488
 13 Au   -0.00176   -0.00636   -0.02924
 14 Pd    0.02461   -0.00340    0.03111
 15 Pd   -0.00830   -0.02579    0.04708
 16 Pd   -0.02062    0.01679    0.01938
 17 Au   -0.00262   -0.00153    0.06528
 18 Au    0.00327    0.00282    0.04247
 19 Pd   -0.00291   -0.00917   -0.01049
 20 Au    0.03505   -0.01888   -0.00681
 21 Pd   -0.00451    0.00906   -0.03714
 22 Pd    0.00151    0.00071   -0.03373
 23 Pd    0.00801   -0.00495   -0.00821
 24 Pd   -0.00215   -0.02133    0.02126
 25 Pd   -0.00573   -0.00803    0.01494
 26 Pd    0.00390    0.01500    0.03559
 27 Au    0.00685   -0.00524    0.02324
 28 Pd   -0.01262   -0.02157    0.00002
 29 Pd   -0.04312    0.01919   -0.04217
 30 Pd    0.00080   -0.00535   -0.01510
 31 Pd   -0.01490   -0.00902   -0.04624
 32 Pd    0.00160    0.00162   -0.03255
 33 Pd    0.02338    0.01400    0.00844
 34 Pd   -0.00260    0.00614   -0.00267
 35 Pd   -0.02285   -0.00713    0.04409
 36 Pd    0.00170    0.00418    0.01130
 37 Pd    0.01796    0.02581    0.00847
 38 Au    0.01475    0.01159    0.00205
 39 Pd    0.00369   -0.00546   -0.01509
 40 Pd   -0.00678   -0.00904   -0.03811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.978411   -0.007020   10.007497    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993543    1.967358   10.001324    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.972036    1.996085   11.954515    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994736   -0.015902   11.962340    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.961771   -0.026516   13.956425    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992578    1.990194   13.966409    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.961566    1.988619   16.058013    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.991803   -0.045427   16.061911    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.938534   -0.034774   18.061714    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997871    1.945897   18.108363    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.946147    4.017180    9.995178    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993261    6.050840    9.977123    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979242    6.024986   11.967514    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994831    4.026251   11.935271    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.964474    4.033503   13.970132    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991941    6.032870   13.974457    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970971    6.031058   16.031613    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.995781    4.057043   16.072154    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.882569    4.044405   18.231174    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.009672    6.071678   18.105116    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.062198    4.010878   19.960987    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.009020   -0.007451   10.006795    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982875    2.001407    9.998324    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.015766    1.995290   11.954646    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982147   -0.000211   11.961552    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.028774   -0.026665   13.958077    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984319    1.997835   13.945314    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.022689    1.991263   16.049985    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983247   -0.019220   15.994010    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.034349   -0.024925   18.066853    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.961732    1.938669   18.092460    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.042072    4.017854    9.994570    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983816    6.020498   10.009625    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.009618    6.026268   11.967379    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984839    4.011002   11.974177    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.029965    4.033755   13.966650    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985631    6.028425   13.961929    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014346    6.033716   16.014851    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.984463    4.038564   16.045113    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.071048    4.035745   18.089098    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.950429    6.086398   18.040620    ( 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 12:07:42  -118.186831  -2.77
iter:   2 12:08:45  -134.951800  -1.74  -2.13
iter:   3 12:09:48  -118.679564  -2.29  -1.62
iter:   4 12:10:52  -117.235198  -2.85  -2.23
iter:   5 12:11:57  -117.039784  -3.56  -2.64
iter:   6 12:13:00  -117.037940c -4.43  -3.07
iter:   7 12:14:03  -117.019978c -4.59  -3.11
iter:   8 12:15:06  -117.014214c -4.86  -3.40
iter:   9 12:16:09  -117.014166c -5.38  -3.49
iter:  10 12:17:12  -117.013904c -5.68  -3.67
iter:  11 12:18:15  -117.013808c -6.05  -3.77
iter:  12 12:19:18  -117.015057c -5.91  -3.86
iter:  13 12:20:22  -117.014403c -6.51  -3.97
iter:  14 12:21:25  -117.014804c -6.67  -4.14c
iter:  15 12:22:28  -117.014128c -6.40  -4.05c
iter:  16 12:23:31  -117.014169c -7.14  -4.34c
iter:  17 12:24:34  -117.014062c -7.26  -4.40c
iter:  18 12:25:41  -117.013827c -7.09  -4.51c
iter:  19 12:26:47  -117.013949c -7.83c -4.69c

Converged after 19 iterations.

Dipole moment: (-1.616307, 9.248499, 0.002204) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -199.280196
Potential:      +28.240399
External:        +0.000000
XC:             +58.006931
Entropy (-ST):   -2.120992
Local:           -2.920587
--------------------------
Free energy:   -118.074446
Extrapolated:  -117.013949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31950    1.39071
  0   304     -0.31525    1.37255
  0   305     -0.27892    1.20674
  0   306     -0.26118    1.12044

  1   303     -0.31502    1.37156
  1   304     -0.28755    1.24763
  1   305     -0.25715    1.10056
  1   306     -0.19016    0.77012


Fermi level: -0.23697

No gap

Forces in eV/Ang:
  0 Pd    0.00565    0.00530   -0.00415
  1 Pd    0.00113    0.00333   -0.03080
  2 Pd   -0.02042   -0.01283   -0.01298
  3 Pd   -0.00062   -0.00956   -0.01390
  4 Pd    0.00411   -0.00288    0.00901
  5 Au   -0.00203    0.00394    0.00675
  6 Au   -0.00644   -0.01228    0.01201
  7 Au   -0.00206    0.00553   -0.00461
  8 Pd    0.01220    0.00308   -0.00251
  9 Pd   -0.00348    0.00505    0.02039
 10 Pd    0.01038   -0.00482   -0.01711
 11 Pd    0.00087   -0.00665   -0.00066
 12 Pd   -0.00003    0.00692   -0.00523
 13 Au    0.00720    0.01746   -0.01502
 14 Pd    0.00308    0.00970    0.01165
 15 Pd   -0.00230   -0.01938    0.00434
 16 Pd   -0.01983    0.00906    0.00864
 17 Au    0.00230    0.00446    0.02811
 18 Au    0.00013    0.00449    0.02601
 19 Pd   -0.00035   -0.01151    0.00905
 20 Au    0.02481   -0.00764    0.00646
 21 Pd   -0.00575    0.00562   -0.00272
 22 Pd    0.00196   -0.00084    0.00580
 23 Pd    0.01836   -0.00585   -0.00829
 24 Pd    0.00759    0.00793    0.00332
 25 Pd   -0.00771   -0.00092    0.00638
 26 Pd    0.00542    0.00235   -0.00156
 27 Au   -0.00026   -0.01179    0.00286
 28 Pd   -0.00833   -0.01670    0.01500
 29 Pd   -0.02916    0.00596   -0.02697
 30 Pd    0.00507    0.00717    0.00119
 31 Pd   -0.01011   -0.00479   -0.01670
 32 Pd    0.00245   -0.00257   -0.00352
 33 Pd   -0.00217   -0.00266   -0.00163
 34 Pd   -0.00221   -0.00202   -0.01126
 35 Pd   -0.00588    0.00802    0.00764
 36 Pd    0.00214   -0.00410    0.00986
 37 Pd    0.01476    0.00992    0.00794
 38 Au    0.00914    0.01742   -0.00241
 39 Pd   -0.00326   -0.00221    0.00807
 40 Pd   -0.00112   -0.00122   -0.02336

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.105    21.105   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    108.082   108.082   1.3% ||
Hamiltonian:                                14.752     0.077   0.0% |
 Atomic:                                     2.520     1.465   0.0% |
  XC Correction:                             1.056     1.056   0.0% |
 Calculate atomic Hamiltonians:              8.197     8.197   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 3.892     3.892   0.0% |
LCAO initialization:                        81.765     0.452   0.0% |
 LCAO eigensolver:                           7.234     0.002   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.056     0.056   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.337     0.337   0.0% |
  Potential matrix:                          6.737     6.737   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              71.979    71.979   0.8% |
 Set positions (LCAO WFS):                   2.099     0.445   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.136     1.136   0.0% |
  ST tci:                                    0.393     0.393   0.0% |
  mktci:                                     0.122     0.122   0.0% |
PWDescriptor:                                0.546     0.546   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                8328.694   334.302   3.9% |-|
 Davidson:                                7098.019  1517.809  17.7% |------|
  Apply H:                                 607.595   595.581   6.9% |--|
   HMM T:                                   12.014    12.014   0.1% |
  Subspace diag:                          1191.044     0.041   0.0% |
   calc_h_matrix:                          830.560   221.345   2.6% ||
    Apply H:                               609.215   596.676   6.9% |--|
     HMM T:                                 12.538    12.538   0.1% |
   diagonalize:                             23.160    23.160   0.3% |
   rotate_psi:                             337.283   337.283   3.9% |-|
  calc. matrices:                         2555.385  1393.203  16.2% |-----|
   Apply H:                               1162.182  1138.719  13.2% |----|
    HMM T:                                  23.463    23.463   0.3% |
  diagonalize:                             511.398   511.398   5.9% |-|
  rotate_psi:                              714.788   714.788   8.3% |--|
 Density:                                  540.952     0.008   0.0% |
  Atomic density matrices:                   1.733     1.733   0.0% |
  Mix:                                     192.096   192.096   2.2% ||
  Multipole moments:                         0.140     0.140   0.0% |
  Pseudo density:                          346.975   346.967   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              328.161     1.673   0.0% |
  Atomic:                                   72.004    49.587   0.6% |
   XC Correction:                           22.417    22.417   0.3% |
  Calculate atomic Hamiltonians:           169.247   169.247   2.0% ||
  Communicate:                               1.153     1.153   0.0% |
  Poisson:                                   1.353     1.353   0.0% |
  XC 3D grid:                               82.731    82.731   1.0% |
 Orthonormalize:                            27.260     0.003   0.0% |
  calc_s_matrix:                             4.688     4.688   0.1% |
  inverse-cholesky:                          0.438     0.438   0.0% |
  projections:                              14.659    14.659   0.2% |
  rotate_psi_s:                              7.472     7.472   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      40.057    40.057   0.5% |
-------------------------------------------------------------------
Total:                                              8595.041 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 12:27:05 2023
