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

User:   lacmarco@node032.cluster
Date:   Mon Mar 27 10:42:10 2023
Arch:   x86_64
Pid:    91878
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: 182.13 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        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Au  |  
 |    PdAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    AuAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Au     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 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Au     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 10:44:38  -152.345059
iter:   2 10:45:27  -142.612701  -1.27  -1.20
iter:   3 10:46:15  -146.928086  -1.47  -1.27
iter:   4 10:47:03  -149.992337  -1.17  -1.26
iter:   5 10:47:53  -139.113609  -0.60  -1.28
iter:   6 10:48:43  -126.518374  -1.63  -1.62
iter:   7 10:49:31  -119.962932  -1.67  -1.75
iter:   8 10:50:20  -119.587498  -2.20  -1.81
iter:   9 10:51:10  -118.744651  -2.31  -1.92
iter:  10 10:52:00  -117.876310  -2.53  -2.02
iter:  11 10:52:48  -117.661098  -2.91  -2.15
iter:  12 10:53:36  -117.520486  -2.76  -2.21
iter:  13 10:54:26  -117.440329c -3.09  -2.28
iter:  14 10:55:16  -117.426595c -3.36  -2.33
iter:  15 10:56:04  -117.463125c -3.55  -2.45
iter:  16 10:56:53  -117.375766c -3.47  -2.39
iter:  17 10:57:43  -117.360725c -3.85  -2.57
iter:  18 10:58:33  -117.362148c -3.95  -2.67
iter:  19 10:59:22  -117.350436c -4.12  -2.74
iter:  20 11:00:10  -117.341298c -4.00  -2.86
iter:  21 11:01:00  -117.356913c -4.51  -3.01
iter:  22 11:01:50  -117.339435c -4.09  -2.99
iter:  23 11:02:38  -117.336229c -5.05  -3.23
iter:  24 11:03:26  -117.335236c -5.11  -3.48
iter:  25 11:04:17  -117.334849c -5.69  -3.66
iter:  26 11:05:07  -117.334621c -5.71  -3.90
iter:  27 11:05:56  -117.334613c -6.33  -4.07c
iter:  28 11:06:44  -117.334625c -6.50  -4.04c
iter:  29 11:07:34  -117.334641c -6.78  -4.19c
iter:  30 11:08:23  -117.334725c -7.07  -4.34c
iter:  31 11:09:07  -117.334750c -7.55c -4.47c

Converged after 31 iterations.

Dipole moment: (-3.847462, 0.214586, 0.041328) |e|*Ang

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

Kinetic:       -189.004727
Potential:      +18.702617
External:        +0.000000
XC:             +56.917730
Entropy (-ST):   -2.230707
Local:           -2.835016
--------------------------
Free energy:   -118.450104
Extrapolated:  -117.334750

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35432    1.47803
  0   304     -0.31359    1.30658
  0   305     -0.29682    1.22879
  0   306     -0.26564    1.07686

  1   303     -0.28374    1.16594
  1   304     -0.27372    1.11687
  1   305     -0.25341    1.01588
  1   306     -0.23250    0.91154


Fermi level: -0.25024

No gap

Forces in eV/Ang:
  0 Pd    0.09300   -0.10847    0.15941
  1 Pd    0.00718    0.01132    0.26120
  2 Pd    0.27892    0.00801   -0.05303
  3 Pd    0.00338    0.10228   -0.21171
  4 Au   -0.17728   -0.00152   -0.21820
  5 Pd    0.13828    0.25151   -0.13876
  6 Pd   -0.16118    0.37805    0.00289
  7 Au    0.20319    0.35561    0.01539
  8 Au   -0.35171    0.12596    0.50685
  9 Pd    0.09838    0.09303    0.13540
 10 Pd    0.21989    0.09069    0.04922
 11 Pd   -0.13580   -0.00397    0.12841
 12 Pd    0.12205    0.00578   -0.20921
 13 Pd   -0.12313   -0.12218   -0.11234
 14 Pd    0.14908    0.01351    0.12825
 15 Pd   -0.12846   -0.27891   -0.20709
 16 Pd   -0.29000   -0.36225   -0.08935
 17 Pd   -0.12392   -0.28167   -0.15975
 18 Pd   -0.20548   -0.10020   -0.01458
 19 Au   -0.06347   -0.01832    0.78782
 20 Au   -0.00366   -0.10178   -0.46094
 21 Pd   -0.07686    0.04488    0.04990
 22 Au   -0.00655   -0.18750   -0.48495
 23 Pd   -0.28374   -0.12267    0.05381
 24 Pd    0.00572   -0.04607   -0.09107
 25 Pd    0.13108    0.27061   -0.16324
 26 Pd   -0.14396    0.00134    0.16439
 27 Pd    0.15948    0.09364    0.03438
 28 Pd   -0.14445    0.11667    0.07239
 29 Pd    0.24556    0.24062    0.05285
 30 Pd   -0.08676    0.05078   -0.20653
 31 Pd   -0.21547   -0.04861   -0.04888
 32 Pd    0.14010    0.13772   -0.02243
 33 Au   -0.17825    0.18052   -0.14521
 34 Au    0.17255    0.04545    0.07191
 35 Pd   -0.14372   -0.26247    0.16751
 36 Pd    0.11308   -0.01633    0.13748
 37 Au    0.39933   -0.15591   -0.06375
 38 Pd    0.11932   -0.12841    0.19658
 39 Pd    0.19822   -0.22586    0.07875
 40 Pd    0.05708   -0.04395   -0.07717

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997510   -0.010847   10.015941    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994375    2.006579   10.026120    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.016101    2.006249   12.000144    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993994    0.010228   11.984277    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.970482   -0.000152   13.989075    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007485    2.030598   13.997018    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972091    2.043252   16.016631    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.013975    0.035561   16.017881    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.953038    0.012596   18.072475    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.003494    2.014751   18.035329    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.010198    4.019964   10.004922    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.980076    6.015945   10.012841    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000414    6.016920   11.984526    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981344    3.998677   11.994214    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003117    4.012246   14.023720    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980811    5.988451   13.990186    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.959209    5.980117   16.007407    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981265    3.982727   16.000367    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967661    4.000875   18.020332    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.987310    6.014510   18.100572    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993290    4.000716   19.981143    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991418    0.004488   10.004990    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982106    1.986698    9.951505    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.970730    1.993180   12.010828    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983334   -0.004607   11.996340    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012212    0.027061   13.994571    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968365    2.005581   14.027334    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.015052    2.014812   16.019781    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.968316    0.011667   16.023581    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.023660    0.024062   18.027074    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.974086    2.010525   18.001137    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.977557    4.006033    9.995112    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.996772    6.030114    9.997757    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.981279    6.034394   11.990927    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.000017    4.015439   12.012639    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984732    3.984648   14.027646    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994070    6.014709   14.024643    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.039037    6.000751   16.009967    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994694    3.998054   16.036000    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.018926    3.988309   18.029664    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.988470    6.011948   18.014072    ( 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 11:10:31  -121.938361  -1.48
iter:   2 11:11:20  -140.438294  -1.51  -1.91
iter:   3 11:12:10  -119.691866  -2.01  -1.57
iter:   4 11:13:00  -117.968700  -2.42  -2.07
iter:   5 11:13:48  -117.713588  -3.05  -2.36
iter:   6 11:14:29  -117.604665  -2.91  -2.53
iter:   7 11:15:06  -117.620407c -3.61  -2.69
iter:   8 11:15:59  -117.553836c -3.75  -2.65
iter:   9 11:16:59  -117.550248c -4.37  -2.94
iter:  10 11:17:56  -117.547149c -4.68  -3.01
iter:  11 11:18:53  -117.545638c -4.64  -3.09
iter:  12 11:19:50  -117.542751c -4.64  -3.18
iter:  13 11:20:48  -117.542834c -5.24  -3.37
iter:  14 11:21:45  -117.542658c -5.26  -3.46
iter:  15 11:22:42  -117.543305c -5.32  -3.61
iter:  16 11:23:40  -117.542162c -5.42  -3.50
iter:  17 11:24:37  -117.541848c -5.88  -3.77
iter:  18 11:25:31  -117.541822c -6.21  -3.89
iter:  19 11:26:25  -117.541737c -6.40  -3.96
iter:  20 11:27:19  -117.541760c -6.45  -4.03c
iter:  21 11:28:12  -117.541727c -6.66  -4.11c
iter:  22 11:29:06  -117.541704c -6.92  -4.23c
iter:  23 11:30:01  -117.541774c -6.98  -4.25c
iter:  24 11:30:55  -117.541740c -7.14  -4.29c
iter:  25 11:31:50  -117.541770c -7.18  -4.44c
iter:  26 11:32:46  -117.541756c -7.20  -4.45c
iter:  27 11:33:41  -117.541765c -7.38  -4.59c
iter:  28 11:34:36  -117.541753c -7.91c -4.59c

Converged after 28 iterations.

Dipole moment: (-3.287554, -4.784260, 0.046690) |e|*Ang

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

Kinetic:       -195.008676
Potential:      +23.851535
External:        +0.000000
XC:             +57.602459
Entropy (-ST):   -2.233247
Local:           -2.870448
--------------------------
Free energy:   -118.658377
Extrapolated:  -117.541753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35622    1.47862
  0   304     -0.32191    1.33602
  0   305     -0.29142    1.19464
  0   306     -0.26723    1.07604

  1   303     -0.29051    1.19025
  1   304     -0.27253    1.10238
  1   305     -0.25362    1.00816
  1   306     -0.22852    0.88318


Fermi level: -0.25199

No gap

Forces in eV/Ang:
  0 Pd    0.04146   -0.02048    0.02412
  1 Pd    0.00325    0.00892    0.02052
  2 Pd   -0.07805    0.02899   -0.04584
  3 Pd   -0.03856    0.00137    0.02888
  4 Au    0.08089    0.04030    0.07838
  5 Pd   -0.05142   -0.04102   -0.02354
  6 Pd    0.00754   -0.08810    0.00072
  7 Au   -0.10300   -0.12160    0.10394
  8 Au   -0.06369    0.04952    0.12530
  9 Pd    0.01490   -0.07517    0.01852
 10 Pd    0.05505   -0.00769   -0.03866
 11 Pd   -0.06251   -0.00985   -0.02987
 12 Pd    0.01743   -0.00996   -0.02542
 13 Pd    0.01762    0.01803   -0.04605
 14 Pd   -0.02630   -0.04127   -0.07590
 15 Pd    0.01034    0.03302    0.04378
 16 Pd    0.12591    0.09881    0.11903
 17 Pd    0.04360    0.06785    0.15259
 18 Pd   -0.11966   -0.04587    0.04460
 19 Au    0.00189    0.28070    0.04063
 20 Au   -0.01498   -0.17430   -0.09959
 21 Pd   -0.03253    0.05253   -0.06048
 22 Au    0.00405   -0.01455   -0.18147
 23 Pd    0.10137    0.06010   -0.09643
 24 Pd   -0.00209    0.06314   -0.09798
 25 Pd   -0.01568   -0.01301   -0.03366
 26 Pd    0.01105    0.05624   -0.06239
 27 Pd    0.02621    0.06345    0.04056
 28 Pd    0.07523    0.04784    0.01581
 29 Pd    0.08517    0.06722    0.02336
 30 Pd   -0.04131    0.02586    0.00367
 31 Pd   -0.04022   -0.04966    0.03792
 32 Pd    0.04715    0.03472   -0.01049
 33 Au    0.03525   -0.08732    0.03538
 34 Au   -0.05028   -0.08585   -0.05126
 35 Pd    0.03978    0.00550   -0.05552
 36 Pd   -0.02502   -0.06022   -0.08999
 37 Au   -0.21140   -0.01882    0.07258
 38 Pd   -0.01064   -0.06104    0.03015
 39 Pd    0.11219   -0.06158   -0.00288
 40 Pd    0.03589   -0.01628    0.03480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002765   -0.014242   10.020343    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994786    2.007599   10.031469    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.012004    2.009196   11.994969    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990254    0.011669   11.984407    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.976155    0.003783   13.993979    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004205    2.029784   13.992936    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970773    2.039435   16.016738    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.006464    0.028171   16.028276    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.942299    0.019064   18.091241    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006212    2.008564   18.038876    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.018408    4.020368   10.001757    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972209    6.014928   10.011550    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003682    6.016017   11.979361    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981500    3.998886   11.988261    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002440    4.008369   14.017910    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980185    5.988129   13.991838    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.967860    5.985187   16.017945    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983960    3.985788   16.013298    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.953297    3.995095   18.024522    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.986684    6.041818   18.114618    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.991774    3.982315   19.965486    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987244    0.010215    9.999693    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982421    1.982876    9.927508    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.977053    1.997511   12.002054    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983202    0.001000   11.985564    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012347    0.029240   13.989184    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967611    2.011117   14.023311    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.019659    2.022233   16.024199    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973854    0.017851   16.026056    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.035152    0.033729   18.030041    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.968925    2.013711   17.998859    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.970859    4.000540    9.998208    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.003187    6.035279    9.996441    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.982462    6.028132   11.992544    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997287    4.007596   12.008527    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986800    3.981836   14.024337    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993059    6.008592   14.017569    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.023394    5.996913   16.016274    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995173    3.990426   16.041468    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.032465    3.979382   18.030387    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.992720    6.009789   18.016501    ( 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 11:36:00  -118.119262  -2.52
iter:   2 11:36:55  -118.612765  -2.58  -2.34
iter:   3 11:37:50  -118.740763  -2.81  -2.25
iter:   4 11:38:46  -117.599126  -3.42  -2.19
iter:   5 11:39:41  -117.588383  -4.32  -3.03
iter:   6 11:40:36  -117.584271c -4.59  -3.16
iter:   7 11:41:22  -117.582327c -4.65  -3.29
iter:   8 11:42:00  -117.581784c -5.13  -3.48
iter:   9 11:42:39  -117.581633c -5.62  -3.59
iter:  10 11:43:17  -117.583111c -5.61  -3.66
iter:  11 11:43:55  -117.581729c -5.62  -3.55
iter:  12 11:44:33  -117.581767c -6.25  -3.84
iter:  13 11:45:11  -117.581601c -6.30  -3.98
iter:  14 11:45:49  -117.581482c -6.29  -4.15c
iter:  15 11:46:26  -117.581405c -6.55  -4.37c
iter:  16 11:47:05  -117.581355c -7.02  -4.50c
iter:  17 11:47:44  -117.581390c -7.51c -4.49c

Converged after 17 iterations.

Dipole moment: (-3.131467, -6.157130, 0.043086) |e|*Ang

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

Kinetic:       -196.993377
Potential:      +25.449514
External:        +0.000000
XC:             +57.937273
Entropy (-ST):   -2.231697
Local:           -2.858951
--------------------------
Free energy:   -118.697239
Extrapolated:  -117.581390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35757    1.47346
  0   304     -0.32608    1.34266
  0   305     -0.29340    1.19128
  0   306     -0.26906    1.07188

  1   303     -0.29251    1.18702
  1   304     -0.27509    1.10178
  1   305     -0.25696    1.01148
  1   306     -0.23093    0.88191


Fermi level: -0.25466

No gap

Forces in eV/Ang:
  0 Pd    0.02998    0.01014   -0.00877
  1 Pd   -0.00778   -0.00617   -0.01525
  2 Pd   -0.07703    0.00142   -0.04431
  3 Pd    0.01742   -0.01531    0.03468
  4 Au   -0.00591   -0.00875    0.01417
  5 Pd    0.00037   -0.02057    0.02300
  6 Pd    0.04471   -0.05076    0.01604
  7 Au   -0.01899   -0.01695    0.05523
  8 Au   -0.05296    0.06334    0.10140
  9 Pd    0.00098   -0.09627   -0.02238
 10 Pd    0.00161   -0.02125   -0.04741
 11 Pd    0.00371    0.00516   -0.03072
 12 Pd   -0.02675   -0.00807    0.04395
 13 Pd    0.01617    0.01636    0.01570
 14 Pd    0.00048    0.00543   -0.00760
 15 Pd    0.00430    0.00931    0.02578
 16 Pd    0.04543    0.03880    0.06453
 17 Pd   -0.00800    0.04040    0.11512
 18 Pd   -0.02982   -0.01127    0.03584
 19 Au    0.00764    0.10535    0.09532
 20 Au   -0.01083   -0.09359   -0.09125
 21 Pd   -0.03888    0.00072   -0.02698
 22 Au    0.02451    0.01270   -0.13306
 23 Pd    0.06132    0.01016   -0.05490
 24 Pd    0.00729    0.03617   -0.03483
 25 Pd   -0.01507   -0.01527    0.02257
 26 Pd    0.01851   -0.00829   -0.04138
 27 Pd   -0.05611   -0.03013   -0.03327
 28 Pd    0.01320   -0.04545   -0.03543
 29 Pd    0.06279    0.03430    0.00869
 30 Pd   -0.00346    0.00614    0.05719
 31 Pd   -0.00727   -0.01523    0.00309
 32 Pd    0.00996    0.00043    0.00338
 33 Au    0.01997   -0.01364   -0.02337
 34 Au   -0.00711   -0.03605   -0.11553
 35 Pd   -0.00666    0.01885   -0.01420
 36 Pd   -0.00060   -0.00212    0.00695
 37 Au   -0.04689    0.02162    0.04326
 38 Pd    0.00677    0.05595   -0.04761
 39 Pd    0.02614    0.01853    0.03370
 40 Pd   -0.00673   -0.00446    0.00039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.011269   -0.015279   10.022566    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993782    2.007218   10.033977    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999472    2.011060   11.984482    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991166    0.010767   11.988419    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.976711    0.004416   13.997093    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003681    2.028065   13.993400    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976091    2.032208   16.019461    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.001047    0.024427   16.043017    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.924939    0.033980   18.122133    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.008638    1.990202   18.038202    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.024867    4.017839    9.992680    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.967511    6.015206   10.006878    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002030    6.014258   11.982112    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983218    4.000670   11.986749    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003405    4.007319   14.014646    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979489    5.987162   13.995231    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977512    5.991243   16.033419    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983038    3.991714   16.037786    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.939047    3.989335   18.032526    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.987081    6.073508   18.144350    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.989156    3.956287   19.938299    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.977983    0.013747    9.992856    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.986570    1.981373    9.888808    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988138    2.000459   11.988804    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.984380    0.009548   11.973349    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011032    0.030140   13.988679    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969057    2.012700   14.015735    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014196    2.021991   16.021352    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.977760    0.014622   16.022140    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.053643    0.046519   18.033489    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964892    2.016836   18.005345    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.964307    3.994711    9.999952    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.009402    6.039241    9.996112    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.984891    6.024070   11.988339    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.996109    3.997875   11.987918    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985600    3.981257   14.021641    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993369    6.004861   14.016108    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.010706    5.997135   16.026214    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997539    3.994520   16.038170    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.045610    3.975810   18.036979    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.994344    6.007542   18.017211    ( 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 11:48:43  -118.487081  -2.32
iter:   2 11:49:21  -118.427866  -2.34  -2.21
iter:   3 11:49:59  -118.243313c -2.97  -2.33
iter:   4 11:50:38  -117.653256  -3.53  -2.30
iter:   5 11:51:17  -117.620467  -4.50  -2.83
iter:   6 11:51:55  -117.615399c -4.36  -3.11
iter:   7 11:52:34  -117.612436c -4.77  -3.20
iter:   8 11:53:13  -117.611715c -5.06  -3.39
iter:   9 11:53:52  -117.611656c -5.29  -3.48
iter:  10 11:54:30  -117.612340c -5.44  -3.63
iter:  11 11:55:08  -117.611831c -5.66  -3.55
iter:  12 11:55:46  -117.611626c -6.11  -3.82
iter:  13 11:56:25  -117.611502c -6.01  -3.92
iter:  14 11:57:03  -117.611434c -6.55  -4.10c
iter:  15 11:57:42  -117.611276c -6.38  -4.17c
iter:  16 11:58:20  -117.611282c -6.79  -4.31c
iter:  17 11:58:58  -117.611183c -7.10  -4.29c
iter:  18 11:59:35  -117.611191c -7.25  -4.36c
iter:  19 12:00:14  -117.611215c -7.24  -4.53c
iter:  20 12:00:53  -117.611218c -7.87c -4.67c

Converged after 20 iterations.

Dipole moment: (-2.882390, -7.594964, 0.038203) |e|*Ang

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

Kinetic:       -200.210233
Potential:      +28.067422
External:        +0.000000
XC:             +58.502847
Entropy (-ST):   -2.228743
Local:           -2.856882
--------------------------
Free energy:   -118.725589
Extrapolated:  -117.611218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36215    1.47233
  0   304     -0.33135    1.34437
  0   305     -0.29822    1.19101
  0   306     -0.27259    1.06516

  1   303     -0.29658    1.18309
  1   304     -0.27918    1.09788
  1   305     -0.26330    1.01879
  1   306     -0.23519    0.87885


Fermi level: -0.25954

No gap

Forces in eV/Ang:
  0 Pd    0.01019    0.01454   -0.02402
  1 Pd   -0.01610   -0.01340   -0.01601
  2 Pd    0.00817   -0.01577   -0.00196
  3 Pd    0.02259   -0.00255    0.03111
  4 Au   -0.01547   -0.01875   -0.02458
  5 Pd    0.00210    0.00913    0.01366
  6 Pd   -0.00604    0.01250    0.01832
  7 Au    0.00285   -0.01359   -0.01003
  8 Au   -0.03485    0.01362    0.04835
  9 Pd    0.00201   -0.05976   -0.02392
 10 Pd   -0.00888   -0.00405   -0.03265
 11 Pd    0.02361    0.00627   -0.00370
 12 Pd   -0.02771   -0.01151    0.03316
 13 Pd   -0.01565   -0.01197    0.03358
 14 Pd    0.00283    0.00816    0.03261
 15 Pd    0.00748    0.00402    0.02397
 16 Pd    0.00143    0.00721    0.03452
 17 Pd   -0.02383    0.01156    0.04914
 18 Pd    0.02104    0.01273   -0.00430
 19 Au   -0.00366   -0.00120    0.09043
 20 Au   -0.00937   -0.01568   -0.01176
 21 Pd   -0.00827   -0.01745   -0.00434
 22 Au    0.01339   -0.00516   -0.07975
 23 Pd   -0.00106   -0.03457    0.00703
 24 Pd   -0.01446   -0.00530    0.00032
 25 Pd    0.00077   -0.02275    0.01075
 26 Pd    0.00716   -0.00662    0.00680
 27 Pd   -0.00227   -0.01237   -0.03244
 28 Pd   -0.00418   -0.02758   -0.01255
 29 Pd    0.02963   -0.01302    0.00633
 30 Pd    0.00974    0.01960    0.00724
 31 Pd    0.00710    0.00876   -0.04941
 32 Pd   -0.00502   -0.00286   -0.00560
 33 Au    0.02425    0.03886   -0.01233
 34 Au    0.01384    0.03129   -0.03831
 35 Pd   -0.00453    0.02060    0.01242
 36 Pd   -0.00752    0.00433    0.01061
 37 Au    0.03249    0.01987    0.01507
 38 Pd    0.00435    0.02151   -0.05150
 39 Pd   -0.02509    0.03851    0.00279
 40 Pd   -0.01308    0.01597    0.00011

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.015631   -0.014431   10.020933    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991538    2.005616   10.033740    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997183    2.010072   11.980891    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993371    0.010653   11.993375    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.976248    0.003066   13.995660    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.002990    2.028778   13.994217    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975887    2.031560   16.022462    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.998420    0.019932   16.047181    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.914125    0.040312   18.139432    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010096    1.977102   18.035818    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.027087    4.016943    9.985756    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.967700    6.015828   10.005180    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998879    6.012139   11.985682    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981457    3.999432   11.989386    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003790    4.007181   14.016885    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980192    5.987423   13.999521    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.981796    5.994674   16.043760    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980373    3.995171   16.052397    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.935375    3.988426   18.034547    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.986487    6.086542   18.165855    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.987000    3.944413   19.927459    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.974034    0.013592    9.989587    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.989223    1.979357    9.864427    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991721    1.997499   11.984952    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982610    0.011916   11.968232    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010939    0.027842   13.988571    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.970076    2.013593   14.014185    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014139    2.022288   16.017647    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.979400    0.011985   16.020400    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.064157    0.049739   18.035781    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964067    2.020918   18.006885    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.962238    3.993336    9.994440    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.011608    6.040986    9.994939    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.988917    6.026887   11.986331    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997033    3.998195   11.977857    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985318    3.983153   14.021938    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.992145    6.003107   14.015369    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.008558    5.998809   16.031772    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.998698    3.996107   16.032105    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.048310    3.977924   18.038767    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.994030    6.008698   18.018006    ( 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 12:02:01  -117.804590  -2.94
iter:   2 12:02:59  -118.839287  -2.87  -2.56
iter:   3 12:03:57  -117.879264  -3.11  -2.20
iter:   4 12:04:55  -117.626502  -3.91  -2.51
iter:   5 12:05:53  -117.622308c -4.61  -3.28
iter:   6 12:06:50  -117.620105c -4.97  -3.37
iter:   7 12:07:49  -117.619533c -5.18  -3.57
iter:   8 12:08:46  -117.619397c -5.76  -3.68
iter:   9 12:09:43  -117.619985c -5.83  -3.79
iter:  10 12:10:41  -117.619633c -6.17  -3.81
iter:  11 12:11:39  -117.619548c -6.16  -3.81
iter:  12 12:12:37  -117.619490c -6.47  -4.12c
iter:  13 12:13:35  -117.619439c -6.89  -4.25c
iter:  14 12:14:33  -117.619357c -6.68  -4.34c
iter:  15 12:15:31  -117.619308c -7.14  -4.48c
iter:  16 12:16:29  -117.619390c -7.45c -4.57c

Converged after 16 iterations.

Dipole moment: (-2.689339, -7.656982, 0.039802) |e|*Ang

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

Kinetic:       -202.466992
Potential:      +29.940940
External:        +0.000000
XC:             +58.883758
Entropy (-ST):   -2.227044
Local:           -2.863574
--------------------------
Free energy:   -118.732911
Extrapolated:  -117.619390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36599    1.47444
  0   304     -0.33495    1.34574
  0   305     -0.30262    1.19636
  0   306     -0.27469    1.05923

  1   303     -0.29948    1.18123
  1   304     -0.28094    1.09030
  1   305     -0.26688    1.02021
  1   306     -0.23812    0.87704


Fermi level: -0.26283

No gap

Forces in eV/Ang:
  0 Pd    0.00291   -0.00014   -0.02079
  1 Pd   -0.00389   -0.00721   -0.02083
  2 Pd   -0.00051   -0.00602   -0.00288
  3 Pd    0.00455   -0.01016    0.00158
  4 Au   -0.01982   -0.01092   -0.01491
  5 Pd    0.00759    0.01009    0.02617
  6 Pd   -0.00287   -0.00524    0.00679
  7 Au    0.00635    0.00416   -0.01448
  8 Au   -0.00965    0.00004    0.01180
  9 Pd    0.00405   -0.03589   -0.01805
 10 Pd   -0.00512    0.00285   -0.02414
 11 Pd    0.01822    0.00032    0.00886
 12 Pd    0.00366    0.00044   -0.00098
 13 Pd    0.00623    0.00358    0.00606
 14 Pd    0.00512    0.01324    0.02352
 15 Pd    0.00633   -0.01326   -0.00072
 16 Pd   -0.01982    0.00504    0.00745
 17 Pd   -0.00465   -0.00113    0.00076
 18 Pd    0.01351    0.01339   -0.01185
 19 Au   -0.00479   -0.00637    0.04804
 20 Au   -0.00680   -0.00650    0.02009
 21 Pd    0.00042   -0.01143   -0.01634
 22 Au    0.00323   -0.00288   -0.02149
 23 Pd   -0.00278   -0.00010    0.00196
 24 Pd    0.00856    0.00843   -0.00636
 25 Pd    0.00467   -0.00391    0.01952
 26 Pd    0.00365   -0.00705   -0.00711
 27 Pd   -0.00582   -0.01698   -0.01626
 28 Pd    0.00365   -0.00722   -0.00915
 29 Pd    0.00382   -0.01351   -0.00059
 30 Pd    0.00199    0.02789   -0.00619
 31 Pd    0.00415    0.00809   -0.03382
 32 Pd   -0.00191    0.00045   -0.02883
 33 Au   -0.01389    0.00039   -0.01579
 34 Au    0.00295   -0.00698   -0.01506
 35 Pd   -0.01367    0.01308   -0.00099
 36 Pd    0.00626    0.00969    0.01716
 37 Au    0.03290    0.00781    0.00269
 38 Pd   -0.00202    0.02250   -0.01424
 39 Pd   -0.02425    0.02413   -0.01266
 40 Pd   -0.00883    0.00223    0.00384

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.254    19.254   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.452    80.452   1.4% ||
Hamiltonian:                                12.451     0.078   0.0% |
 Atomic:                                     3.240     2.418   0.0% |
  XC Correction:                             0.822     0.822   0.0% |
 Calculate atomic Hamiltonians:              6.032     6.032   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 3.046     3.046   0.1% |
LCAO initialization:                        85.705     0.663   0.0% |
 LCAO eigensolver:                           9.955     0.003   0.0% |
  Calculate projections:                     0.122     0.122   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.850     0.850   0.0% |
  Potential matrix:                          8.807     8.807   0.2% |
  Sum over cells:                            0.116     0.116   0.0% |
 LCAO to grid:                              72.838    72.838   1.3% ||
 Set positions (LCAO WFS):                   2.249     0.467   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.321     1.321   0.0% |
  ST tci:                                    0.338     0.338   0.0% |
  mktci:                                     0.120     0.120   0.0% |
PWDescriptor:                                0.781     0.781   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                5448.158   174.346   3.1% ||
 Davidson:                                4619.844   921.926  16.2% |-----|
  Apply H:                                 464.503   452.200   8.0% |--|
   HMM T:                                   12.302    12.302   0.2% |
  Subspace diag:                           810.550     0.038   0.0% |
   calc_h_matrix:                          585.791   124.365   2.2% ||
    Apply H:                               461.427   448.517   7.9% |--|
     HMM T:                                 12.910    12.910   0.2% |
   diagonalize:                             19.133    19.133   0.3% |
   rotate_psi:                             205.588   205.588   3.6% ||
  calc. matrices:                         1676.058   775.056  13.6% |----|
   Apply H:                                901.003   876.939  15.4% |-----|
    HMM T:                                  24.063    24.063   0.4% |
  diagonalize:                             427.353   427.353   7.5% |--|
  rotate_psi:                              319.454   319.454   5.6% |-|
 Density:                                  400.023     0.008   0.0% |
  Atomic density matrices:                   1.452     1.452   0.0% |
  Mix:                                     169.855   169.855   3.0% ||
  Multipole moments:                         0.098     0.098   0.0% |
  Pseudo density:                          228.610   228.604   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              237.494     1.875   0.0% |
  Atomic:                                   33.622    17.815   0.3% |
   XC Correction:                           15.807    15.807   0.3% |
  Calculate atomic Hamiltonians:           138.288   138.288   2.4% ||
  Communicate:                               0.028     0.028   0.0% |
  Poisson:                                   1.023     1.023   0.0% |
  XC 3D grid:                               62.657    62.657   1.1% |
 Orthonormalize:                            16.450     0.003   0.0% |
  calc_s_matrix:                             2.564     2.564   0.0% |
  inverse-cholesky:                          0.250     0.250   0.0% |
  projections:                               9.188     9.188   0.2% |
  rotate_psi_s:                              4.446     4.446   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.855    31.855   0.6% |
-------------------------------------------------------------------
Total:                                              5678.698 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:16:48 2023
