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

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 08:56:55 2023
Arch:   x86_64
Pid:    85695
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: 184.45 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     Au Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     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     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 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     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 Pd     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 08:58:30  -149.738521
iter:   2 08:59:03  -141.069339  -1.26  -1.20
iter:   3 08:59:36  -149.451439  -1.45  -1.27
iter:   4 09:00:08  -135.877377  -1.40  -1.23
iter:   5 09:00:42  -125.752352  -0.63  -1.32
iter:   6 09:01:14  -120.852339  -1.64  -1.68
iter:   7 09:01:46  -117.018918  -1.99  -1.79
iter:   8 09:02:20  -115.836574  -2.05  -1.87
iter:   9 09:02:54  -115.714452  -2.28  -2.02
iter:  10 09:03:26  -116.833516  -2.76  -2.15
iter:  11 09:03:58  -115.557514  -3.04  -2.05
iter:  12 09:04:32  -115.416339  -3.06  -2.24
iter:  13 09:05:06  -115.313355c -3.04  -2.40
iter:  14 09:05:37  -115.225412c -3.40  -2.48
iter:  15 09:06:11  -115.185287c -3.63  -2.68
iter:  16 09:06:44  -115.179731c -3.92  -2.83
iter:  17 09:07:17  -115.200642c -4.02  -2.90
iter:  18 09:07:48  -115.167142c -4.53  -2.76
iter:  19 09:08:22  -115.166242c -4.61  -3.05
iter:  20 09:08:55  -115.166476c -5.00  -3.13
iter:  21 09:09:27  -115.166804c -4.86  -3.23
iter:  22 09:10:00  -115.166134c -5.40  -3.35
iter:  23 09:10:33  -115.166777c -5.51  -3.52
iter:  24 09:11:06  -115.167163c -5.58  -3.60
iter:  25 09:11:39  -115.165589c -5.61  -3.46
iter:  26 09:12:11  -115.165351c -6.29  -4.03c
iter:  27 09:12:44  -115.165222c -6.56  -4.12c
iter:  28 09:13:17  -115.165127c -6.47  -4.20c
iter:  29 09:13:50  -115.165219c -6.96  -4.29c
iter:  30 09:14:23  -115.165285c -7.26  -4.44c
iter:  31 09:14:56  -115.165254c -7.60c -4.56c

Converged after 31 iterations.

Dipole moment: (-1.899352, 0.025308, 0.003569) |e|*Ang

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

Kinetic:       -185.644127
Potential:      +16.245415
External:        +0.000000
XC:             +58.259099
Entropy (-ST):   -2.213708
Local:           -2.918787
--------------------------
Free energy:   -116.272108
Extrapolated:  -115.165254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49954    1.40936
  0   299     -0.47627    1.30812
  0   300     -0.44884    1.17938
  0   301     -0.41897    1.03198

  1   298     -0.45383    1.20342
  1   299     -0.43481    1.11071
  1   300     -0.38463    0.86118
  1   301     -0.34722    0.68439


Fermi level: -0.41257

No gap

Forces in eV/Ang:
  0 Au    0.00710    0.00463   -0.30206
  1 Pd   -0.00193    0.04608    0.02809
  2 Pd   -0.12327    0.05504    0.05287
  3 Pd   -0.00360    0.00716    0.17519
  4 Pd   -0.11719    0.11674   -0.26842
  5 Pd   -0.11924   -0.01150   -0.13236
  6 Pd   -0.11793    0.13786    0.05994
  7 Au   -0.22721    0.22027   -0.24678
  8 Pd   -0.20040    0.21042    0.08712
  9 Pd   -0.21705    0.19701    0.06287
 10 Pd   -0.12282   -0.00274    0.11971
 11 Pd    0.00775   -0.05249    0.02730
 12 Pd   -0.12315   -0.04993    0.04911
 13 Au   -0.00231   -0.00311   -0.11258
 14 Pd   -0.12713   -0.13198    0.00829
 15 Pd    0.13813    0.01306   -0.15123
 16 Au   -0.38623   -0.18436   -0.05823
 17 Pd   -0.00713   -0.16284   -0.01537
 18 Pd   -0.06731   -0.20743   -0.05585
 19 Au    0.06269   -0.30180    0.66916
 20 Au   -0.00503   -0.00679   -0.30006
 21 Pd    0.00007    0.18280    0.15334
 22 Pd    0.12275    0.05201    0.04758
 23 Pd    0.00264    0.00479    0.19593
 24 Pd    0.11706   -0.13410   -0.28244
 25 Pd    0.13587   -0.01092   -0.10260
 26 Au    0.17833    0.39617   -0.06116
 27 Pd    0.16501    0.00885   -0.06829
 28 Au    0.30231   -0.06340    0.69333
 29 Pd    0.20825    0.06054   -0.07141
 30 Pd    0.12371    0.01238    0.11873
 31 Pd   -0.00762   -0.18373    0.15086
 32 Pd    0.12395   -0.05725    0.04827
 33 Pd    0.00684   -0.00462   -0.03658
 34 Pd    0.12187    0.13271   -0.02381
 35 Pd   -0.13498    0.01496   -0.13199
 36 Pd    0.27456   -0.29197   -0.16859
 37 Pd    0.00617   -0.00807    0.06037
 38 Pd    0.07597    0.06020   -0.05362
 39 Pd   -0.05728   -0.06567   -0.06764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988919    0.000463    9.969794    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993463    2.010055   10.002809    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975883    2.010951   12.010735    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993297    0.000716   12.022966    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976490    0.011674   13.984053    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981732    2.004297   13.997659    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976416    2.019233   16.022336    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.970935    0.022027   15.991664    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.968170    0.021042   18.030502    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.971951    2.025149   18.028077    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.975927    4.010620   10.011971    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994432    6.011093   10.002730    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975895    6.011349   12.010359    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993425    4.010584   11.994190    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975496    3.997696   14.011724    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007469    6.017648   13.995772    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.949586    5.997906   16.010519    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992943    3.994611   16.014806    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.981478    3.990152   18.016205    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.999926    5.986163   18.088706    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.998601   -0.000679    9.969994    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982769    2.023727   10.015334    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.011379    2.010649   12.010205    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.983026    0.000479   12.025041    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.010810   -0.013410   13.982650    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.996349    2.004355   14.000635    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.016937    2.045064   16.010226    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.999263    0.000885   16.009513    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.029335   -0.006340   18.091123    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.003587    2.011502   18.014648    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.011475    4.012133   10.011873    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982000    5.997969   10.015086    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011499    6.010617   12.010274    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.983446    4.010433   12.001789    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.011291    4.024166   14.008514    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.969264    6.017838   13.997696    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.026559    5.987145   15.999483    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983379    4.010087   16.022379    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.006701    4.016915   18.016428    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.977034    6.009776   18.015025    ( 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 09:15:47  -123.070863  -1.54
iter:   2 09:16:22  -158.857707  -1.21  -1.81
iter:   3 09:16:56  -118.718318  -1.86  -1.41
iter:   4 09:17:30  -115.751346  -2.22  -2.01
iter:   5 09:18:05  -115.646927  -3.07  -2.42
iter:   6 09:18:39  -115.493801c -3.16  -2.39
iter:   7 09:19:13  -115.390434c -3.67  -2.54
iter:   8 09:19:48  -115.331720c -3.48  -2.67
iter:   9 09:20:22  -115.326437c -4.05  -2.98
iter:  10 09:20:56  -115.323226c -4.64  -3.09
iter:  11 09:21:31  -115.322157c -4.98  -3.17
iter:  12 09:22:05  -115.321414c -4.66  -3.23
iter:  13 09:22:41  -115.324924c -5.00  -3.40
iter:  14 09:23:14  -115.321074c -5.41  -3.26
iter:  15 09:23:49  -115.320503c -5.30  -3.59
iter:  16 09:24:24  -115.320422c -5.42  -3.77
iter:  17 09:24:57  -115.320281c -5.98  -3.88
iter:  18 09:25:32  -115.320185c -6.14  -3.90
iter:  19 09:26:06  -115.320727c -6.12  -4.00
iter:  20 09:26:42  -115.320059c -6.57  -3.83
iter:  21 09:27:15  -115.320032c -6.63  -4.09c
iter:  22 09:27:49  -115.320001c -6.72  -4.19c
iter:  23 09:28:24  -115.320039c -7.09  -4.32c
iter:  24 09:28:59  -115.320078c -6.78  -4.39c
iter:  25 09:29:32  -115.320042c -7.33  -4.63c
iter:  26 09:30:06  -115.320162c -7.38  -4.60c
iter:  27 09:30:41  -115.320057c -7.41c -4.46c

Converged after 27 iterations.

Dipole moment: (-0.244593, -1.647337, -0.000731) |e|*Ang

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

Kinetic:       -193.718818
Potential:      +23.267445
External:        +0.000000
XC:             +59.186513
Entropy (-ST):   -2.218785
Local:           -2.945805
--------------------------
Free energy:   -116.429450
Extrapolated:  -115.320057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50990    1.42040
  0   299     -0.48724    1.32293
  0   300     -0.45729    1.18307
  0   301     -0.42439    1.02065

  1   298     -0.45545    1.17417
  1   299     -0.44173    1.10692
  1   300     -0.39828    0.89054
  1   301     -0.35660    0.69205


Fermi level: -0.42026

No gap

Forces in eV/Ang:
  0 Au   -0.01675    0.00255   -0.11258
  1 Pd   -0.00126   -0.01058    0.04732
  2 Pd   -0.01869   -0.01298   -0.09250
  3 Pd   -0.00602    0.00736   -0.07842
  4 Pd   -0.04057   -0.03164   -0.07450
  5 Pd    0.02299    0.05468   -0.08646
  6 Pd   -0.05824    0.04553   -0.05186
  7 Au    0.10891   -0.11674    0.17720
  8 Pd   -0.02425    0.02123    0.00400
  9 Pd   -0.02463    0.01332   -0.00411
 10 Pd   -0.06360   -0.00283    0.03779
 11 Pd    0.00397    0.00771    0.04867
 12 Pd   -0.02179    0.01315    0.00299
 13 Au   -0.00626   -0.00448   -0.00247
 14 Pd   -0.01586   -0.00640   -0.02882
 15 Pd   -0.03603   -0.02686    0.03740
 16 Au    0.15863    0.01234    0.02925
 17 Pd   -0.06800    0.09024   -0.02267
 18 Pd   -0.02969   -0.06272    0.02301
 19 Au   -0.00545   -0.00455    0.13969
 20 Au    0.01719   -0.00339   -0.11074
 21 Pd   -0.00053    0.04395    0.07718
 22 Pd    0.02298   -0.01065    0.00327
 23 Pd    0.00440    0.00558   -0.12966
 24 Pd    0.01802    0.04609    0.04679
 25 Pd    0.00138    0.01646   -0.01391
 26 Au    0.00920   -0.18311    0.03222
 27 Pd   -0.08836    0.06860   -0.02538
 28 Au    0.01166    0.00633    0.14251
 29 Pd    0.06249    0.01541    0.00487
 30 Pd    0.06413    0.00658    0.03814
 31 Pd   -0.00225   -0.04371    0.07666
 32 Pd    0.02176    0.01085   -0.10142
 33 Pd    0.00716   -0.00535    0.04597
 34 Pd    0.01858   -0.00049   -0.10640
 35 Pd    0.00663   -0.01793   -0.08717
 36 Pd   -0.08382    0.10007    0.06983
 37 Pd    0.03623   -0.03630   -0.02183
 38 Pd    0.05129    0.02881    0.04428
 39 Pd   -0.02775   -0.03538    0.02629

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987308    0.000779    9.954604    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993312    2.009558   10.007959    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.972448    2.010322   12.002014    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992641    0.001552   12.017201    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970912    0.009923   13.973145    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.982574    2.009699   13.987237    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.969036    2.025573   16.017825    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.979143    0.012939   16.006553    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.963207    0.025824   18.031996    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.966742    2.028961   18.028445    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.967943    4.010299   10.017299    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994931    6.011219   10.008006    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972146    6.012059   12.011276    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.992762    4.010091   11.992533    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.972300    3.995399   14.008905    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.005540    6.015087   13.997676    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.960849    5.996855   16.012758    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.985958    4.001729   16.012314    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.977626    3.981200   18.017842    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.000157    5.981931   18.111232    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.000281   -0.001108    9.955015    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982716    2.030468   10.025077    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.015243    2.010219   12.011132    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.983505    0.001104   12.014338    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014099   -0.010411   13.983868    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.998186    2.005888   13.997942    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.020098    2.031443   16.012731    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.992363    0.007953   16.006086    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.034294   -0.006490   18.114237    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.012526    2.013821   18.014250    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.019523    4.012955   10.017224    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.981676    5.991240   10.024745    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.015254    6.011003   12.000591    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.984257    4.009833   12.005994    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.014698    4.025773   13.997426    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.968250    6.016206   13.987206    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.021488    5.993647   16.004460    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.987130    4.006305   16.020919    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.012851    4.020589   18.020248    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.973504    6.005367   18.016846    ( 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 09:31:33  -116.753343  -2.51
iter:   2 09:32:08  -132.288809  -1.74  -2.12
iter:   3 09:32:42  -116.656185  -2.34  -1.63
iter:   4 09:33:18  -115.405490  -2.82  -2.25
iter:   5 09:33:52  -115.360893  -3.64  -2.87
iter:   6 09:34:26  -115.355724c -4.18  -3.09
iter:   7 09:35:00  -115.350087c -4.69  -3.15
iter:   8 09:35:34  -115.350798c -4.72  -3.37
iter:   9 09:36:09  -115.347294c -5.21  -3.33
iter:  10 09:36:43  -115.347736c -5.73  -3.63
iter:  11 09:37:18  -115.346994c -5.71  -3.63
iter:  12 09:37:51  -115.347039c -5.73  -3.80
iter:  13 09:38:25  -115.347019c -6.22  -3.93
iter:  14 09:39:00  -115.346932c -6.45  -4.03c
iter:  15 09:39:34  -115.346971c -6.22  -4.03c
iter:  16 09:40:09  -115.346772c -6.79  -4.17c
iter:  17 09:40:43  -115.346862c -6.71  -4.29c
iter:  18 09:41:17  -115.346743c -7.18  -4.24c
iter:  19 09:41:51  -115.346679c -7.18  -4.41c
iter:  20 09:42:25  -115.346661c -7.54c -4.60c

Converged after 20 iterations.

Dipole moment: (0.104492, -1.895844, -0.001598) |e|*Ang

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

Kinetic:       -195.270372
Potential:      +24.513658
External:        +0.000000
XC:             +59.466008
Entropy (-ST):   -2.216840
Local:           -2.947535
--------------------------
Free energy:   -116.455081
Extrapolated:  -115.346661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51171    1.41963
  0   299     -0.48854    1.31973
  0   300     -0.46142    1.19329
  0   301     -0.42403    1.00879

  1   298     -0.45517    1.16306
  1   299     -0.44386    1.10754
  1   300     -0.40291    0.90352
  1   301     -0.35893    0.69349


Fermi level: -0.42227

No gap

Forces in eV/Ang:
  0 Au   -0.01316   -0.01174   -0.07812
  1 Pd    0.01136   -0.00724    0.02349
  2 Pd    0.01011   -0.02952   -0.04718
  3 Pd    0.01062   -0.00949   -0.05241
  4 Pd    0.03356   -0.01100    0.03369
  5 Pd    0.00996   -0.03100    0.03094
  6 Pd    0.05375   -0.05668   -0.07468
  7 Au    0.01670   -0.01353    0.07491
  8 Pd   -0.01756   -0.00482   -0.02747
  9 Pd    0.00254    0.01195   -0.03659
 10 Pd   -0.02312    0.00991    0.00959
 11 Pd   -0.00983    0.00540    0.03090
 12 Pd    0.02473    0.02230   -0.02070
 13 Au   -0.01035    0.02140   -0.00959
 14 Pd    0.00226    0.01495   -0.03004
 15 Pd   -0.00023    0.01983   -0.01105
 16 Au    0.02205    0.06199    0.03470
 17 Pd    0.04439    0.00276    0.00345
 18 Pd   -0.01027   -0.00524    0.02760
 19 Au   -0.01493   -0.01080    0.09787
 20 Au    0.01347    0.01119   -0.07013
 21 Pd   -0.01319    0.01277    0.01672
 22 Pd   -0.00365   -0.04086   -0.02044
 23 Pd   -0.01708    0.00899   -0.10122
 24 Pd   -0.02625    0.00368    0.00148
 25 Pd   -0.01320   -0.00037   -0.02192
 26 Au   -0.06649   -0.02258    0.03251
 27 Pd   -0.00290   -0.04232    0.00187
 28 Au    0.01131    0.01487    0.10200
 29 Pd    0.00665    0.00212    0.02211
 30 Pd    0.02280   -0.00904    0.00849
 31 Pd    0.01341   -0.01141    0.01441
 32 Pd   -0.03240    0.05184   -0.03413
 33 Pd    0.01071   -0.00923    0.04771
 34 Pd   -0.00539   -0.00848    0.02133
 35 Pd    0.00780    0.00615    0.02439
 36 Pd   -0.02851    0.03369    0.04431
 37 Pd   -0.03713    0.03504   -0.04005
 38 Pd    0.02304   -0.01422   -0.01942
 39 Pd    0.01340   -0.01381   -0.02372

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.984890   -0.000631    9.936401    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994753    2.008568   10.013424    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.971808    2.006343   11.992190    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993760    0.000675   12.008457    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972502    0.008187   13.971832    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.983771    2.007842   13.986331    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972540    2.021314   16.006174    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.983960    0.008136   16.021926    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.957901    0.028110   18.029337    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.963941    2.033010   18.023984    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.960916    4.011472   10.021366    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993867    6.011776   10.014509    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973322    6.015131   12.009114    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.991087    4.012720   11.990075    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970700    3.995857   14.003721    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.005251    6.016683   13.996396    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.967037    6.003905   16.018108    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988842    4.004485   16.011639    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974320    3.975791   18.021994    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.998525    5.977421   18.136743    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.002779    0.000171    9.937977    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.980935    2.035827   10.032134    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.016927    2.004801   12.009002    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981444    0.002592   11.997047    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.012499   -0.009184   13.983419    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.997778    2.006453   13.993436    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.013330    2.024210   16.017890    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.989690    0.005387   16.004578    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.039187   -0.004835   18.140652    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.018120    2.015352   18.016731    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.026539    4.012154   10.021150    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983294    5.986063   10.031447    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.013063    6.017843   11.992073    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.986062    4.008325   12.014014    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.015949    4.025884   13.995401    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.968294    6.016386   13.985399    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.016641    5.999728   16.011812    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983819    4.009316   16.015202    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.018885    4.020522   18.019081    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.973534    6.001356   18.014188    ( 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 09:43:17  -116.201573  -2.70
iter:   2 09:43:51  -126.858797  -1.93  -2.22
iter:   3 09:44:26  -116.154486  -2.48  -1.72
iter:   4 09:44:59  -115.402777  -3.06  -2.35
iter:   5 09:45:34  -115.370819  -3.84  -2.97
iter:   6 09:46:09  -115.365754c -4.48  -3.22
iter:   7 09:46:41  -115.365019c -4.98  -3.39
iter:   8 09:47:17  -115.362889c -4.98  -3.40
iter:   9 09:47:51  -115.362866c -5.59  -3.62
iter:  10 09:48:27  -115.362252c -5.89  -3.68
iter:  11 09:49:00  -115.362280c -5.52  -3.83
iter:  12 09:49:35  -115.362321c -6.28  -4.01c
iter:  13 09:50:10  -115.362096c -6.32  -4.07c
iter:  14 09:50:43  -115.361939c -6.40  -3.98
iter:  15 09:51:17  -115.361892c -6.69  -4.42c
iter:  16 09:51:52  -115.361962c -7.10  -4.57c
iter:  17 09:52:27  -115.361947c -7.48c -4.64c

Converged after 17 iterations.

Dipole moment: (0.161316, -1.737733, -0.002963) |e|*Ang

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

Kinetic:       -196.894348
Potential:      +25.820536
External:        +0.000000
XC:             +59.760660
Entropy (-ST):   -2.213505
Local:           -2.942042
--------------------------
Free energy:   -116.468699
Extrapolated:  -115.361947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51712    1.42583
  0   299     -0.49136    1.31491
  0   300     -0.46831    1.20764
  0   301     -0.42635    1.00094

  1   298     -0.45799    1.15781
  1   299     -0.44821    1.10977
  1   300     -0.40776    0.90825
  1   301     -0.36190    0.68930


Fermi level: -0.42617

No gap

Forces in eV/Ang:
  0 Au   -0.00357   -0.00906   -0.05035
  1 Pd    0.01046    0.00175   -0.00849
  2 Pd    0.02858   -0.03390    0.00762
  3 Pd   -0.00392    0.00464   -0.02533
  4 Pd    0.02358   -0.00176    0.01355
  5 Pd    0.00284   -0.03279    0.01083
  6 Pd    0.01957   -0.01772   -0.02584
  7 Au    0.01160   -0.01350    0.02783
  8 Pd   -0.00566   -0.00090    0.00668
  9 Pd   -0.00217    0.00508    0.00296
 10 Pd    0.00146    0.00866   -0.01021
 11 Pd   -0.00856    0.00436   -0.01887
 12 Pd    0.00777    0.03462   -0.01076
 13 Au    0.01449   -0.01267    0.01857
 14 Pd    0.02928    0.02420    0.00815
 15 Pd    0.01112    0.02441   -0.00739
 16 Au    0.00132   -0.01843    0.01609
 17 Pd    0.01201    0.01922    0.01485
 18 Pd   -0.00223    0.01434   -0.01217
 19 Au   -0.00832   -0.01107    0.05281
 20 Au    0.00228    0.00707   -0.05747
 21 Pd   -0.00958    0.00607   -0.03594
 22 Pd   -0.03095   -0.01164   -0.00874
 23 Pd    0.00558   -0.01036   -0.00679
 24 Pd   -0.01283   -0.01304   -0.00747
 25 Pd   -0.02050   -0.03723    0.00171
 26 Au    0.00911    0.01044    0.01757
 27 Pd   -0.01777   -0.01162    0.01602
 28 Au    0.00853    0.00867    0.05686
 29 Pd   -0.01443   -0.00143   -0.01011
 30 Pd   -0.00269   -0.00681    0.00238
 31 Pd    0.00812   -0.00539   -0.02405
 32 Pd   -0.01090    0.02149    0.01778
 33 Pd   -0.01208    0.01288    0.02319
 34 Pd   -0.03072    0.00105    0.02428
 35 Pd   -0.00319    0.03863    0.01707
 36 Pd   -0.02011    0.01717    0.03171
 37 Pd   -0.00185    0.00206   -0.02302
 38 Pd    0.00511   -0.01828   -0.00761
 39 Pd    0.01679   -0.00049   -0.00404

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.983194   -0.002406    9.919379    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.996774    2.008406   10.015163    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974993    1.999890   11.988138    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993485    0.001180   12.000662    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975406    0.007074   13.971120    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.984675    2.003362   13.985578    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975245    2.018427   15.997359    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.988708    0.002953   16.034116    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.954055    0.029865   18.029666    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.961470    2.036098   18.022885    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.956989    4.013101   10.022449    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992329    6.012592   10.015150    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974103    6.021372   12.006961    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.992447    4.011762   11.991466    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973671    3.999010   14.002486    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006527    6.020364   13.995066    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.971215    6.003493   16.022772    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990387    4.009435   16.013080    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.972024    3.974084   18.022011    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.996810    5.973131   18.158455    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.004331    0.001586    9.920394    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.978878    2.040057   10.031415    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.013862    2.001077   12.007154    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981579    0.001756   11.987910    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.010738   -0.010197   13.982149    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.995101    2.001529   13.991446    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.012870    2.020936   16.022744    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.985024    0.004034   16.005669    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.043382   -0.003047   18.163413    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.019883    2.016180   18.016050    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.030298    4.011029   10.024011    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.985006    5.982001   10.032303    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011454    6.023510   11.989800    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.985129    4.009524   12.021066    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.012673    4.026479   13.996157    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.967551    6.021774   13.985207    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.011252    6.005389   16.019881    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983008    4.010040   16.009539    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.023028    4.018559   18.018188    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.975296    5.998954   18.012889    ( 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 09:53:19  -115.529173  -2.99
iter:   2 09:53:53  -117.176130  -2.78  -2.60
iter:   3 09:54:28  -115.451320  -3.14  -2.10
iter:   4 09:55:02  -115.373912  -4.03  -2.79
iter:   5 09:55:36  -115.372129c -4.71  -3.37
iter:   6 09:56:11  -115.369682c -4.95  -3.41
iter:   7 09:56:45  -115.369276c -5.33  -3.64
iter:   8 09:57:20  -115.369147c -5.88  -3.72
iter:   9 09:57:54  -115.369427c -5.75  -3.84
iter:  10 09:58:28  -115.369518c -6.06  -3.68
iter:  11 09:59:02  -115.369127c -6.26  -3.94
iter:  12 09:59:37  -115.369070c -6.68  -4.24c
iter:  13 10:00:11  -115.369025c -7.06  -4.32c
iter:  14 10:00:46  -115.368945c -6.65  -4.41c
iter:  15 10:01:20  -115.368941c -7.18  -4.58c
iter:  16 10:01:54  -115.368842c -7.31  -4.65c
iter:  17 10:02:29  -115.368908c -7.54c -4.35c

Converged after 17 iterations.

Dipole moment: (0.091389, -1.472770, -0.002832) |e|*Ang

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

Kinetic:       -198.910787
Potential:      +27.497055
External:        +0.000000
XC:             +60.098884
Entropy (-ST):   -2.210216
Local:           -2.948952
--------------------------
Free energy:   -116.474015
Extrapolated:  -115.368908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52160    1.43247
  0   299     -0.49321    1.31041
  0   300     -0.47332    1.21798
  0   301     -0.42875    0.99873

  1   298     -0.46098    1.15851
  1   299     -0.45138    1.11139
  1   300     -0.41114    0.91089
  1   301     -0.36341    0.68328


Fermi level: -0.42901

No gap

Forces in eV/Ang:
  0 Au   -0.00172    0.00459   -0.02180
  1 Pd    0.00058    0.00355   -0.03124
  2 Pd    0.00271   -0.00667    0.01552
  3 Pd    0.00066   -0.00064   -0.01927
  4 Pd    0.01479   -0.00740    0.02688
  5 Pd    0.00891   -0.02574    0.02771
  6 Pd    0.00604   -0.00418    0.00742
  7 Au   -0.00048    0.00209    0.00421
  8 Pd    0.00301   -0.00227    0.00520
  9 Pd   -0.00133    0.00019    0.00711
 10 Pd    0.02292   -0.00071    0.00497
 11 Pd    0.00160   -0.00292   -0.02882
 12 Pd    0.00978    0.00995   -0.00625
 13 Au   -0.00231    0.00192    0.00620
 14 Pd    0.01689    0.00797    0.00613
 15 Pd    0.00485    0.02290    0.00034
 16 Au   -0.01290   -0.00664   -0.00522
 17 Pd    0.01282   -0.00165    0.01312
 18 Pd   -0.00035    0.00976   -0.02774
 19 Au    0.00107   -0.00384    0.01162
 20 Au    0.00142   -0.00442   -0.02134
 21 Pd    0.00197   -0.00708   -0.03140
 22 Pd   -0.00827   -0.01125   -0.00571
 23 Pd    0.00249    0.00108    0.00810
 24 Pd   -0.01446   -0.00465    0.00320
 25 Pd   -0.00693   -0.02150    0.00105
 26 Au    0.00281    0.01597   -0.00604
 27 Pd    0.00174   -0.01328    0.01977
 28 Au   -0.00107    0.00035    0.01144
 29 Pd   -0.01052    0.00027   -0.02397
 30 Pd   -0.02115    0.00558    0.00350
 31 Pd   -0.00680    0.00809   -0.03275
 32 Pd   -0.00411    0.00661    0.00812
 33 Pd   -0.00322    0.00204    0.01184
 34 Pd   -0.01747    0.00611    0.03473
 35 Pd   -0.00413    0.02347    0.02844
 36 Pd    0.00411   -0.00760    0.01962
 37 Pd    0.00224   -0.00040   -0.01908
 38 Pd   -0.00446   -0.00776   -0.00489
 39 Pd    0.00769    0.00454   -0.00125

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    10.299    10.299   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     55.099    55.099   1.4% ||
Hamiltonian:                                 7.901     0.051   0.0% |
 Atomic:                                     1.581     0.792   0.0% |
  XC Correction:                             0.789     0.789   0.0% |
 Calculate atomic Hamiltonians:              3.984     3.984   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.033     0.033   0.0% |
 XC 3D grid:                                 2.250     2.250   0.1% |
LCAO initialization:                        53.544     0.371   0.0% |
 LCAO eigensolver:                           4.873     0.001   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.244     0.244   0.0% |
  Potential matrix:                          4.543     4.543   0.1% |
  Sum over cells:                            0.024     0.024   0.0% |
 LCAO to grid:                              47.130    47.130   1.2% |
 Set positions (LCAO WFS):                   1.171     0.237   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.654     0.654   0.0% |
  ST tci:                                    0.218     0.218   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.424     0.424   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                3796.126    63.518   1.6% ||
 Davidson:                                3285.236   670.288  17.0% |------|
  Apply H:                                 311.475   304.665   7.7% |--|
   HMM T:                                    6.810     6.810   0.2% |
  Subspace diag:                           563.293     0.025   0.0% |
   calc_h_matrix:                          403.827    95.437   2.4% ||
    Apply H:                               308.390   301.193   7.6% |--|
     HMM T:                                  7.197     7.197   0.2% |
   diagonalize:                             10.824    10.824   0.3% |
   rotate_psi:                             148.617   148.617   3.8% |-|
  calc. matrices:                         1214.389   597.829  15.2% |-----|
   Apply H:                                616.559   603.009  15.3% |-----|
    HMM T:                                  13.550    13.550   0.3% |
  diagonalize:                             239.696   239.696   6.1% |-|
  rotate_psi:                              286.096   286.096   7.3% |--|
 Density:                                  271.476     0.005   0.0% |
  Atomic density matrices:                   1.047     1.047   0.0% |
  Mix:                                     107.994   107.994   2.7% ||
  Multipole moments:                         0.086     0.086   0.0% |
  Pseudo density:                          162.345   162.341   4.1% |-|
   Symmetrize density:                       0.004     0.004   0.0% |
 Hamiltonian:                              163.143     1.111   0.0% |
  Atomic:                                   27.794    10.326   0.3% |
   XC Correction:                           17.468    17.468   0.4% |
  Calculate atomic Hamiltonians:            85.134    85.134   2.2% ||
  Communicate:                               0.017     0.017   0.0% |
  Poisson:                                   0.679     0.679   0.0% |
  XC 3D grid:                               48.409    48.409   1.2% |
 Orthonormalize:                            12.752     0.002   0.0% |
  calc_s_matrix:                             2.112     2.112   0.1% |
  inverse-cholesky:                          0.192     0.192   0.0% |
  projections:                               6.998     6.998   0.2% |
  rotate_psi_s:                              3.449     3.449   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      21.986    21.986   0.6% |
-------------------------------------------------------------------
Total:                                              3945.405 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 10:02:40 2023
