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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 08:44:38 2023
Arch:   x86_64
Pid:    84907
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 ...

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

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

Reference energy: -8524450.570200

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: 183.10 MiB
  Calculator: 496.29 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: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 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: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 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 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 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 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 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 08:47:09  -149.151018
iter:   2 08:47:57  -142.616406  -1.28  -1.20
iter:   3 08:48:47  -154.001639  -1.44  -1.25
iter:   4 08:49:23  -133.785572  -1.52  -1.21
iter:   5 08:49:59  -123.661885  -0.62  -1.32
iter:   6 08:50:37  -119.742861  -1.66  -1.69
iter:   7 08:51:14  -117.878401  -2.27  -1.81
iter:   8 08:51:50  -118.227562  -1.81  -1.84
iter:   9 08:52:26  -115.955561  -2.50  -1.90
iter:  10 08:53:03  -115.461064  -2.54  -2.00
iter:  11 08:53:39  -115.445263  -2.64  -2.09
iter:  12 08:54:14  -115.215324c -3.09  -2.20
iter:  13 08:54:50  -115.254556c -3.30  -2.33
iter:  14 08:55:26  -115.212364c -3.04  -2.41
iter:  15 08:56:02  -115.053242c -3.62  -2.46
iter:  16 08:56:37  -115.001438c -3.78  -2.65
iter:  17 08:57:13  -114.992938c -4.21  -2.94
iter:  18 08:57:49  -114.989757c -4.19  -3.05
iter:  19 08:58:25  -114.989091c -4.81  -3.21
iter:  20 08:59:00  -114.989726c -5.10  -3.25
iter:  21 08:59:35  -114.993922c -4.94  -3.32
iter:  22 09:00:12  -114.988532c -5.03  -3.17
iter:  23 09:00:48  -114.989288c -5.52  -3.53
iter:  24 09:01:25  -114.988256c -5.90  -3.56
iter:  25 09:02:00  -114.988141c -5.90  -3.73
iter:  26 09:02:38  -114.987884c -6.02  -3.86
iter:  27 09:03:13  -114.988102c -6.35  -4.02c
iter:  28 09:03:48  -114.987630c -6.19  -4.03c
iter:  29 09:04:25  -114.987652c -6.52  -4.05c
iter:  30 09:05:01  -114.987749c -7.22  -4.33c
iter:  31 09:05:38  -114.987727c -7.27  -4.42c
iter:  32 09:06:13  -114.987767c -7.34  -4.51c
iter:  33 09:06:50  -114.987768c -7.25  -4.57c
iter:  34 09:07:27  -114.987829c -8.04c -4.64c

Converged after 34 iterations.

Dipole moment: (-5.159623, 0.002859, 0.023058) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -182.570332
Potential:      +14.305008
External:        +0.000000
XC:             +57.307365
Entropy (-ST):   -2.173725
Local:           -2.943007
--------------------------
Free energy:   -116.074691
Extrapolated:  -114.987829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51341    1.50020
  0   299     -0.48112    1.36976
  0   300     -0.45393    1.24699
  0   301     -0.38457    0.90569

  1   298     -0.43529    1.15765
  1   299     -0.37554    0.86116
  1   300     -0.36231    0.79697
  1   301     -0.35949    0.78346


Fermi level: -0.40349

No gap

Forces in eV/Ang:
  0 Au   -0.17867   -0.00132   -0.50361
  1 Pd    0.14309    0.01781   -0.12219
  2 Pd   -0.11944   -0.00755    0.04719
  3 Au    0.37515    0.00718   -0.11217
  4 Au    0.00065   -0.00190    0.01739
  5 Pd    0.12527    0.14745    0.29340
  6 Pd    0.11832    0.24494    0.20400
  7 Pd    0.12949    0.16015    0.10860
  8 Pd    0.03539    0.08503   -0.01981
  9 Pd   -0.01058   -0.00283   -0.25619
 10 Au    0.01008    0.00040   -0.65210
 11 Pd    0.14801   -0.01749   -0.11998
 12 Pd   -0.11988    0.00472    0.04986
 13 Au    0.20936   -0.00705    0.06019
 14 Pd    0.00869    0.00469    0.32157
 15 Pd    0.13011   -0.14890    0.28848
 16 Pd   -0.04157   -0.24445    0.08174
 17 Pd    0.00848   -0.15273    0.00547
 18 Pd   -0.09353   -0.09011   -0.17730
 19 Au   -0.00646    0.00758    0.29791
 20 Pd    0.11667   -0.00449    0.12308
 21 Pd   -0.15236   -0.11333    0.00837
 22 Pd    0.13097   -0.12809   -0.04821
 23 Pd   -0.27153    0.00531   -0.09431
 24 Pd   -0.00573   -0.00345   -0.03133
 25 Pd   -0.12703    0.15107    0.05043
 26 Pd   -0.11856    0.11681    0.07001
 27 Au   -0.16284    0.00920    0.28461
 28 Pd   -0.02962    0.07659   -0.05053
 29 Pd    0.00716    0.12592   -0.11440
 30 Pd   -0.01102    0.00451    0.00895
 31 Pd   -0.15516    0.11060    0.00568
 32 Pd    0.12943    0.12723   -0.04531
 33 Au   -0.21813   -0.00175    0.05426
 34 Pd   -0.00473    0.00354    0.24077
 35 Pd   -0.12576   -0.14341    0.00956
 36 Pd    0.03502   -0.11360   -0.04988
 37 Pd   -0.00400   -0.00694    0.10995
 38 Pd    0.09711   -0.09052   -0.20399
 39 Pd    0.00932   -0.13064   -0.11244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.970342   -0.000132    9.949639    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007966    2.007228    9.987781    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976265    2.004693   12.010166    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.031171    0.000718   11.994231    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988274   -0.000190   14.012634    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006184    2.020192   14.040234    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000041    2.029942   16.036743    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006606    0.016015   16.027203    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991748    0.008503   18.019809    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992598    2.005164   17.996170    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.989217    4.010935    9.934790    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008457    6.014593    9.988002    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976221    6.016814   12.010433    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.014593    4.010190   12.011467    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989078    4.011364   14.043052    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006667    6.001452   14.039743    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984052    5.991897   16.024516    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994505    3.995622   16.016889    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.978856    4.001884   18.004060    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993010    6.017100   18.051581    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.010771   -0.000449   10.012308    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.967526    1.994114   10.000837    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.012201    1.992639   12.000627    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.955609    0.000531   11.996016    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998531   -0.000345   14.007762    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.970059    2.020555   14.015938    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.987248    2.017128   16.023343    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.966478    0.000920   16.044803    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.996141    0.007659   18.016736    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983477    2.018039   18.010349    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.998002    4.011346   10.000895    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.967246    6.027402   10.000568    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.012046    6.029065   12.000917    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.960949    4.010719   12.010873    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998631    4.011249   14.034972    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.970186    6.002001   14.011851    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.002606    6.004982   16.011355    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982361    4.010201   16.027337    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.008814    4.001843   18.001391    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983693    6.003278   18.010546    ( 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 09:08:19  -125.299231  -1.56
iter:   2 09:08:56  -178.344429  -0.99  -1.72
iter:   3 09:09:32  -121.311313  -1.67  -1.33
iter:   4 09:10:07  -115.639109  -2.10  -1.94
iter:   5 09:10:44  -115.272711  -2.84  -2.38
iter:   6 09:11:22  -115.202837  -3.15  -2.55
iter:   7 09:11:58  -115.209999c -3.77  -2.66
iter:   8 09:12:34  -115.183854c -3.80  -2.67
iter:   9 09:13:11  -115.132671c -4.06  -2.74
iter:  10 09:13:48  -115.130982c -4.34  -3.10
iter:  11 09:14:24  -115.128227c -4.92  -3.20
iter:  12 09:15:00  -115.129903c -4.87  -3.32
iter:  13 09:15:37  -115.128864c -5.02  -3.39
iter:  14 09:16:10  -115.127823c -5.43  -3.53
iter:  15 09:16:43  -115.127668c -5.38  -3.69
iter:  16 09:17:18  -115.127477c -5.87  -3.94
iter:  17 09:17:54  -115.127145c -5.80  -3.61
iter:  18 09:18:29  -115.127219c -6.45  -4.14c
iter:  19 09:19:05  -115.127360c -6.51  -4.22c
iter:  20 09:19:43  -115.127359c -6.82  -4.33c
iter:  21 09:20:22  -115.127419c -7.14  -4.40c
iter:  22 09:21:00  -115.127446c -7.23  -4.45c
iter:  23 09:21:37  -115.127246c -7.23  -4.53c
iter:  24 09:22:14  -115.127369c -7.47c -4.42c

Converged after 24 iterations.

Dipole moment: (-6.125349, -1.517111, 0.030596) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -188.389246
Potential:      +19.364740
External:        +0.000000
XC:             +57.950738
Entropy (-ST):   -2.179963
Local:           -2.963619
--------------------------
Free energy:   -116.217351
Extrapolated:  -115.127369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51942    1.50196
  0   299     -0.48308    1.35418
  0   300     -0.45696    1.23514
  0   301     -0.38798    0.89510

  1   298     -0.43772    1.14245
  1   299     -0.38274    0.86927
  1   300     -0.37284    0.82094
  1   301     -0.36207    0.76940


Fermi level: -0.40904

No gap

Forces in eV/Ang:
  0 Au   -0.01346   -0.00179   -0.18223
  1 Pd    0.02773    0.01253   -0.03859
  2 Pd    0.02303    0.02180   -0.06282
  3 Au   -0.14858    0.00317   -0.03335
  4 Au   -0.00704    0.00890    0.05974
  5 Pd    0.00655   -0.01188    0.00574
  6 Pd   -0.05105   -0.04531    0.00804
  7 Pd    0.00424   -0.05211    0.03528
  8 Pd    0.02829    0.02796   -0.03882
  9 Pd    0.00930    0.01531   -0.05513
 10 Au   -0.00995    0.00037   -0.23157
 11 Pd    0.03017   -0.01240   -0.03129
 12 Pd    0.02567   -0.02315   -0.06654
 13 Au   -0.07623   -0.00403   -0.01971
 14 Pd   -0.01144   -0.00620    0.01122
 15 Pd    0.00601    0.00974    0.09611
 16 Pd    0.02303    0.03124    0.05887
 17 Pd    0.03109    0.07120    0.13319
 18 Pd   -0.02208   -0.02216   -0.00830
 19 Au    0.00978   -0.01773    0.13135
 20 Pd    0.06433   -0.00251   -0.09054
 21 Pd   -0.05027   -0.00325   -0.01573
 22 Pd    0.01127    0.02885    0.03544
 23 Pd    0.05984    0.00493    0.02922
 24 Pd    0.03471    0.00709    0.10571
 25 Pd   -0.00889   -0.01131    0.12652
 26 Pd    0.04229    0.00511    0.02157
 27 Au    0.03144    0.03155   -0.01126
 28 Pd   -0.04635    0.02201    0.03146
 29 Pd   -0.00667    0.07570   -0.01374
 30 Pd    0.00283    0.00244   -0.03685
 31 Pd   -0.05162    0.00197   -0.01764
 32 Pd    0.00695   -0.02817    0.03422
 33 Au    0.08475   -0.00540   -0.08637
 34 Pd    0.01119   -0.00730    0.08462
 35 Pd   -0.00529    0.01897    0.06540
 36 Pd   -0.04300   -0.01205    0.07179
 37 Pd   -0.03151   -0.02618    0.01299
 38 Pd    0.02373   -0.02321   -0.07433
 39 Pd   -0.00445   -0.08447   -0.01963

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.966258   -0.000350    9.922096    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013119    2.008879    9.981723    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977094    2.007006   12.003869    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.020096    0.001175   11.988900    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.987501    0.000771   14.019524    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008726    2.021007   14.045121    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996083    2.028454   16.040591    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008952    0.012545   16.032696    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995404    0.012842   18.015208    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993478    2.006824   17.986333    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988257    4.010982    9.899615    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013953    6.012962    9.982788    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977337    6.014310   12.003762    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.009155    4.009640   12.010148    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987933    4.010743   14.048956    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009219    6.000377   14.054600    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986009    5.991828   16.032242    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.998082    4.001321   16.031768    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975049    3.998116   18.000569    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.994003    6.015239   18.070491    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.019608   -0.000793   10.004030    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.959734    1.992112    9.999210    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.015350    1.993990   12.003866    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.958325    0.001155   11.997896    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.002305    0.000393   14.019054    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.967231    2.021486   14.030727    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.990230    2.019388   16.026754    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.967613    0.004559   16.047675    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.990563    0.011214   18.019501    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982840    2.028274   18.007166    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.998158    4.011682    9.996931    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.959263    6.029223    9.998690    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.014694    6.027777   12.004062    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.967207    4.010094   12.002062    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999806    4.010489   14.047862    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.967776    6.002031   14.019256    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998336    6.001998   16.018609    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.978802    4.007191   16.030373    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.012858    3.997952   17.990177    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983333    5.992000   18.006736    ( 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 09:23:12  -119.044099  -2.29
iter:   2 09:23:49  -151.303601  -1.34  -1.91
iter:   3 09:24:27  -118.649675  -1.99  -1.46
iter:   4 09:25:04  -115.393724  -2.45  -2.06
iter:   5 09:25:42  -115.207273  -3.25  -2.59
iter:   6 09:26:18  -115.173144c -3.80  -2.83
iter:   7 09:26:54  -115.169210c -4.20  -3.05
iter:   8 09:27:31  -115.164895c -4.59  -3.09
iter:   9 09:28:07  -115.160115c -4.64  -3.13
iter:  10 09:28:42  -115.158086c -5.00  -3.34
iter:  11 09:29:17  -115.157202c -5.55  -3.48
iter:  12 09:29:53  -115.156222c -5.30  -3.60
iter:  13 09:30:28  -115.156718c -6.04  -3.84
iter:  14 09:31:04  -115.155856c -6.01  -3.88
iter:  15 09:31:41  -115.155895c -6.29  -3.80
iter:  16 09:32:16  -115.155638c -6.44  -4.10c
iter:  17 09:32:50  -115.155890c -6.36  -4.09c
iter:  18 09:33:27  -115.155926c -7.00  -4.40c
iter:  19 09:34:06  -115.155809c -6.87  -4.44c
iter:  20 09:34:47  -115.155942c -7.29  -4.56c
iter:  21 09:35:27  -115.155811c -7.32  -4.58c
iter:  22 09:36:06  -115.155867c -7.78c -4.74c

Converged after 22 iterations.

Dipole moment: (-6.109610, -1.981847, 0.034709) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -191.346099
Potential:      +21.837804
External:        +0.000000
XC:             +58.397782
Entropy (-ST):   -2.179466
Local:           -2.955621
--------------------------
Free energy:   -116.245600
Extrapolated:  -115.155867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52279    1.50148
  0   299     -0.48734    1.35749
  0   300     -0.45902    1.22832
  0   301     -0.39055    0.89051

  1   298     -0.44189    1.14572
  1   299     -0.38894    0.88257
  1   300     -0.37651    0.82181
  1   301     -0.36372    0.76068


Fermi level: -0.41253

No gap

Forces in eV/Ang:
  0 Au   -0.00776   -0.00115   -0.10203
  1 Pd    0.02019    0.00460   -0.02407
  2 Pd    0.00243    0.00657   -0.06216
  3 Au   -0.04846   -0.00936   -0.01557
  4 Au    0.01343   -0.00485    0.00302
  5 Pd   -0.00803   -0.00807    0.00250
  6 Pd    0.00309   -0.01779   -0.02388
  7 Pd   -0.00181   -0.03769    0.02108
  8 Pd    0.01348    0.01071   -0.00691
  9 Pd    0.00536    0.01157   -0.00971
 10 Au   -0.00538    0.00009   -0.13470
 11 Pd    0.02135   -0.00474   -0.01629
 12 Pd    0.01670   -0.00641   -0.05804
 13 Au   -0.04660    0.01010   -0.01328
 14 Pd   -0.00081    0.00048    0.00560
 15 Pd   -0.01063    0.01354   -0.00201
 16 Pd    0.01479    0.02498    0.04756
 17 Pd   -0.02282    0.03147    0.05748
 18 Pd   -0.00226   -0.00819    0.02304
 19 Au   -0.00027   -0.00898    0.10844
 20 Pd    0.00899   -0.00080   -0.02866
 21 Pd   -0.01989    0.00040   -0.02523
 22 Pd   -0.02001    0.00558    0.04518
 23 Pd    0.06326    0.00675    0.02540
 24 Pd   -0.02205   -0.00186    0.01528
 25 Pd    0.02030    0.01389    0.00913
 26 Pd    0.00017   -0.03267    0.01034
 27 Au    0.00567   -0.02972    0.04431
 28 Pd   -0.01086    0.01047    0.02756
 29 Pd   -0.00757    0.02386    0.03078
 30 Pd   -0.00699    0.00070   -0.01721
 31 Pd   -0.02023   -0.00198   -0.02522
 32 Pd   -0.03504   -0.00600    0.05147
 33 Au    0.06641   -0.00702   -0.01575
 34 Pd    0.00224    0.00262   -0.01782
 35 Pd    0.01960   -0.00483    0.02549
 36 Pd   -0.00685    0.03660    0.07966
 37 Pd    0.01729    0.01642   -0.02766
 38 Pd    0.00442   -0.00781    0.01484
 39 Pd   -0.00677   -0.03077   -0.00683

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.961684   -0.000642    9.889451    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.019866    2.010467    9.974163    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976717    2.008950   11.991413    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.011101   -0.000146   11.983145    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.989450    0.000322   14.022912    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.009551    2.021351   14.050200    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996138    2.027167   16.040010    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010781    0.006355   16.039405    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999433    0.017138   18.012050    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994625    2.009390   17.978439    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987071    4.011020    9.857106    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.021075    6.011361    9.976885    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979458    6.012292   11.991875    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.001154    4.011048   12.007964    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987427    4.010622   14.055218    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009658    6.000834   14.062813    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988872    5.993708   16.044016    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995753    4.007419   16.047318    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.972296    3.994419   18.001400    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.994289    6.013072   18.098885    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.025688   -0.001105    9.997109    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.951909    1.990333    9.994420    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.014461    1.994265   12.012261    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.967464    0.002581   12.002015    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.000049    0.000341   14.025779    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.968331    2.025586   14.038563    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.990332    2.015897   16.030483    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.967496    0.001105   16.058876    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.986265    0.015082   18.024736    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.981387    2.037482   18.009998    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.996946    4.011974    9.992568    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.951280    6.030639    9.993779    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011076    6.027449   12.013501    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.978767    4.008654   11.996452    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.000601    4.010662   14.052208    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.968936    5.999899   14.026536    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.995830    6.005891   16.034347    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.980255    4.008688   16.027962    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.016098    3.994266   17.986337    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982145    5.981179   18.003041    ( 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 09:37:07  -118.343912  -2.33
iter:   2 09:37:48  -146.744962  -1.41  -1.95
iter:   3 09:38:27  -118.259856  -2.03  -1.49
iter:   4 09:39:05  -115.399562  -2.51  -2.09
iter:   5 09:39:44  -115.220798  -3.32  -2.61
iter:   6 09:40:25  -115.199169c -3.79  -2.86
iter:   7 09:41:05  -115.181849c -4.48  -2.99
iter:   8 09:41:44  -115.179335c -4.43  -3.16
iter:   9 09:42:25  -115.173913c -4.73  -3.18
iter:  10 09:43:06  -115.172611c -5.23  -3.42
iter:  11 09:43:44  -115.171644c -5.57  -3.52
iter:  12 09:44:23  -115.171110c -5.33  -3.69
iter:  13 09:45:04  -115.171580c -5.91  -3.80
iter:  14 09:45:45  -115.170721c -6.10  -4.05c
iter:  15 09:46:25  -115.170764c -6.28  -3.76
iter:  16 09:47:04  -115.170969c -6.27  -4.14c
iter:  17 09:47:45  -115.170923c -6.95  -4.31c
iter:  18 09:48:26  -115.170951c -7.06  -4.42c
iter:  19 09:49:06  -115.170780c -6.94  -4.46c
iter:  20 09:49:46  -115.170918c -7.31  -4.61c
iter:  21 09:50:27  -115.170789c -7.56c -4.60c

Converged after 21 iterations.

Dipole moment: (-6.064197, -1.867525, 0.038474) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -194.831162
Potential:      +24.709076
External:        +0.000000
XC:             +59.007814
Entropy (-ST):   -2.177812
Local:           -2.967611
--------------------------
Free energy:   -116.259695
Extrapolated:  -115.170789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52664    1.49968
  0   299     -0.49126    1.35572
  0   300     -0.46114    1.21780
  0   301     -0.39491    0.89066

  1   298     -0.44811    1.15496
  1   299     -0.39653    0.89866
  1   300     -0.38086    0.82187
  1   301     -0.36632    0.75252


Fermi level: -0.41687

No gap

Forces in eV/Ang:
  0 Au    0.00869   -0.00110   -0.01156
  1 Pd    0.00184   -0.00431    0.00328
  2 Pd    0.01796   -0.01114   -0.05496
  3 Au   -0.00466    0.00955   -0.02948
  4 Au    0.00123   -0.00964   -0.01579
  5 Pd   -0.02484    0.00326   -0.02066
  6 Pd    0.00094   -0.01802   -0.02074
  7 Pd   -0.01592   -0.02782    0.01054
  8 Pd    0.00591    0.00314    0.03072
  9 Pd   -0.00418   -0.00067    0.03752
 10 Au   -0.00022    0.00056   -0.02425
 11 Pd    0.00141    0.00376   -0.00579
 12 Pd   -0.00008    0.00819   -0.05078
 13 Au   -0.02757   -0.00737   -0.02481
 14 Pd    0.02998    0.01631   -0.02636
 15 Pd   -0.02176   -0.00475   -0.03628
 16 Pd    0.02723    0.02191    0.01718
 17 Pd   -0.00396    0.02381   -0.02408
 18 Pd    0.00525   -0.00112    0.04579
 19 Au   -0.00636   -0.00024    0.06257
 20 Pd   -0.02409   -0.00057    0.03987
 21 Pd   -0.00119    0.00846   -0.00864
 22 Pd   -0.01748   -0.00064    0.00720
 23 Pd    0.01982   -0.00746   -0.00490
 24 Pd   -0.00389   -0.00954   -0.01924
 25 Pd    0.02602   -0.02357   -0.03394
 26 Pd    0.00365   -0.01519   -0.01696
 27 Au    0.00727    0.00115   -0.00294
 28 Pd    0.00252    0.00336    0.04850
 29 Pd    0.00340   -0.01561    0.02533
 30 Pd    0.00350   -0.00004    0.03260
 31 Pd   -0.00148   -0.01049    0.00431
 32 Pd    0.00311   -0.00137    0.01296
 33 Au    0.00715    0.01515   -0.01744
 34 Pd   -0.01898    0.01801   -0.02945
 35 Pd    0.02248    0.01283   -0.01528
 36 Pd   -0.01761    0.01144    0.02132
 37 Pd    0.00776    0.00761   -0.01954
 38 Pd   -0.00767    0.00215    0.05362
 39 Pd    0.00203   -0.00037    0.04330

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.961330   -0.000848    9.879015    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.021939    2.010425    9.972471    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978738    2.008216   11.982064    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.008126    0.000771   11.978024    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.989895   -0.000809   14.022341    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007119    2.021984   14.049407    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995989    2.024859   16.037970    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009571    0.001722   16.042497    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001250    0.018781   18.014623    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994423    2.009947   17.980256    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986740    4.011097    9.842502    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.023204    6.011337    9.974520    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979862    6.012646   11.983091    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.996065    4.010394   12.004564    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990752    4.012460   14.054093    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007518    6.000152   14.061684    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992757    5.996445   16.049030    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995179    4.011773   16.048799    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.971973    3.993175   18.006479    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993682    6.012469   18.113560    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.024906   -0.001265    9.999815    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.949462    1.990721    9.992356    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.012627    1.994268   12.014957    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.971564    0.002036   12.002320    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999503   -0.000723   14.025800    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.971239    2.023797   14.037450    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.990962    2.013746   16.029564    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.968307    0.000923   16.061134    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.985216    0.016592   18.031634    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.981459    2.038423   18.013131    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.997132    4.012058    9.995212    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.948749    6.029926    9.993187    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011094    6.027206   12.017064    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982203    4.010101   11.992580    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998628    4.012742   14.050932    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.971480    6.000895   14.026805    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.992926    6.007615   16.040456    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.981115    4.009586   16.025571    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.016254    3.993396   17.990726    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982132    5.977958   18.006990    ( 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 09:51:30  -115.308767  -3.14
iter:   2 09:52:08  -115.667827  -3.09  -2.60
iter:   3 09:52:48  -115.455640  -3.29  -2.40
iter:   4 09:53:29  -115.181623  -4.01  -2.46
iter:   5 09:54:03  -115.177888c -4.84  -3.38
iter:   6 09:54:44  -115.176519c -5.18  -3.43
iter:   7 09:55:26  -115.175761c -5.34  -3.67
iter:   8 09:56:06  -115.175821c -5.98  -3.79
iter:   9 09:56:46  -115.176213c -5.99  -3.91
iter:  10 09:57:24  -115.175683c -6.31  -4.11c
iter:  11 09:58:05  -115.176136c -6.47  -3.88
iter:  12 09:58:44  -115.175971c -6.88  -4.25c
iter:  13 09:59:22  -115.175952c -7.08  -4.43c
iter:  14 10:00:01  -115.175854c -6.90  -4.57c
iter:  15 10:00:43  -115.175870c -7.62c -4.68c

Converged after 15 iterations.

Dipole moment: (-6.030010, -1.689066, 0.038352) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -196.818566
Potential:      +26.362777
External:        +0.000000
XC:             +59.333146
Entropy (-ST):   -2.176602
Local:           -2.964927
--------------------------
Free energy:   -116.264171
Extrapolated:  -115.175870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52936    1.49871
  0   299     -0.49438    1.35632
  0   300     -0.46451    1.21970
  0   301     -0.39822    0.89228

  1   298     -0.45297    1.16411
  1   299     -0.40080    0.90507
  1   300     -0.38374    0.82141
  1   301     -0.36783    0.74562


Fermi level: -0.41985

No gap

Forces in eV/Ang:
  0 Au    0.00158   -0.00166   -0.00186
  1 Pd    0.00165    0.00105   -0.01648
  2 Pd   -0.00342   -0.00691   -0.02651
  3 Au    0.00487   -0.00287    0.00238
  4 Au    0.01010   -0.00892   -0.02411
  5 Pd   -0.01329   -0.00637   -0.01017
  6 Pd    0.00867    0.00704    0.00257
  7 Pd   -0.00033   -0.00064    0.00953
  8 Pd   -0.00499    0.00285    0.04010
  9 Pd   -0.00369    0.00269    0.02798
 10 Au    0.00082    0.00017   -0.00346
 11 Pd    0.00183   -0.00062   -0.01380
 12 Pd   -0.00006    0.01077   -0.02790
 13 Au   -0.00564    0.00106   -0.02282
 14 Pd    0.00288    0.00984   -0.02244
 15 Pd   -0.01071    0.00802   -0.04330
 16 Pd    0.00324    0.00199    0.01529
 17 Pd    0.00261   -0.00460   -0.00735
 18 Pd    0.00597   -0.00466    0.02849
 19 Au   -0.00361   -0.00293    0.04062
 20 Pd   -0.01373   -0.00153    0.02818
 21 Pd   -0.00038    0.00290   -0.00788
 22 Pd    0.00201    0.00430    0.00450
 23 Pd   -0.00028   -0.00038   -0.01768
 24 Pd   -0.00795   -0.00855   -0.01701
 25 Pd    0.01525   -0.00181   -0.04080
 26 Pd   -0.00825    0.00196   -0.00806
 27 Au   -0.00628   -0.01069    0.00762
 28 Pd    0.01032    0.00249    0.03268
 29 Pd    0.00480   -0.01806    0.01555
 30 Pd   -0.00082   -0.00008    0.02047
 31 Pd   -0.00053   -0.00093   -0.00967
 32 Pd   -0.00359    0.00150    0.00084
 33 Au    0.00199   -0.00566    0.01192
 34 Pd   -0.00230    0.00668   -0.02133
 35 Pd    0.01489    0.00377   -0.00682
 36 Pd   -0.00019    0.00364    0.00580
 37 Pd    0.00449    0.00559   -0.00089
 38 Pd   -0.00814   -0.00271    0.03786
 39 Pd    0.00479    0.01204    0.03487

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.954    12.954   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     64.871    64.871   1.4% ||
Hamiltonian:                                12.019     0.048   0.0% |
 Atomic:                                     4.687     4.057   0.1% |
  XC Correction:                             0.630     0.630   0.0% |
 Calculate atomic Hamiltonians:              4.659     4.659   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.028     0.028   0.0% |
 XC 3D grid:                                 2.596     2.596   0.1% |
LCAO initialization:                        57.944     0.306   0.0% |
 LCAO eigensolver:                           5.241     0.002   0.0% |
  Calculate projections:                     0.026     0.026   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.231     0.231   0.0% |
  Potential matrix:                          4.921     4.921   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              51.269    51.269   1.1% |
 Set positions (LCAO WFS):                   1.128     0.266   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.604     0.604   0.0% |
  ST tci:                                    0.198     0.198   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.638     0.638   0.0% |
Redistribute:                                0.022     0.022   0.0% |
SCF-cycle:                                4402.907   578.854  12.6% |----|
 Davidson:                                3245.753   661.258  14.4% |-----|
  Apply H:                                 301.166   293.642   6.4% |--|
   HMM T:                                    7.524     7.524   0.2% |
  Subspace diag:                           565.050     0.024   0.0% |
   calc_h_matrix:                          408.136   105.329   2.3% ||
    Apply H:                               302.807   295.046   6.4% |--|
     HMM T:                                  7.761     7.761   0.2% |
   diagonalize:                             10.272    10.272   0.2% |
   rotate_psi:                             146.618   146.618   3.2% ||
  calc. matrices:                         1234.396   617.690  13.5% |----|
   Apply H:                                616.706   601.149  13.1% |----|
    HMM T:                                  15.557    15.557   0.3% |
  diagonalize:                             235.130   235.130   5.1% |-|
  rotate_psi:                              248.753   248.753   5.4% |-|
 Density:                                  349.693     0.004   0.0% |
  Atomic density matrices:                   0.908     0.908   0.0% |
  Mix:                                     137.729   137.729   3.0% ||
  Multipole moments:                         0.067     0.067   0.0% |
  Pseudo density:                          210.984   210.980   4.6% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              216.258     1.030   0.0% |
  Atomic:                                   53.135    38.999   0.9% |
   XC Correction:                           14.136    14.136   0.3% |
  Calculate atomic Hamiltonians:           104.479   104.479   2.3% ||
  Communicate:                               0.065     0.065   0.0% |
  Poisson:                                   0.710     0.710   0.0% |
  XC 3D grid:                               56.840    56.840   1.2% |
 Orthonormalize:                            12.350     0.002   0.0% |
  calc_s_matrix:                             2.252     2.252   0.0% |
  inverse-cholesky:                          0.145     0.145   0.0% |
  projections:                               6.746     6.746   0.1% |
  rotate_psi_s:                              3.205     3.205   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.036    27.036   0.6% |
-------------------------------------------------------------------
Total:                                              4578.393 100.0%

Memory usage: 1018.62 MiB
Date: Mon Mar 27 10:00:57 2023
