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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 08:14:48 2023
Arch:   x86_64
Pid:    6836
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -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: 184.61 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        Pd       |  
 |    |    Pd        Au   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Au  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 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 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 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     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 Au     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 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     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 Au     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 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 08:17:20  -148.780364
iter:   2 08:17:56  -139.272520  -1.28  -1.20
iter:   3 08:18:33  -138.569481  -1.52  -1.27
iter:   4 08:19:08  -166.257802  -0.89  -1.28
iter:   5 08:19:44  -140.796616  -0.56  -1.24
iter:   6 08:20:20  -124.516225  -1.68  -1.67
iter:   7 08:20:56  -117.228919  -1.46  -1.78
iter:   8 08:21:33  -118.636419  -2.19  -1.81
iter:   9 08:22:08  -116.022814  -2.11  -1.88
iter:  10 08:22:45  -115.224330  -2.45  -2.07
iter:  11 08:23:21  -115.064432  -2.74  -2.14
iter:  12 08:23:57  -114.952400c -3.07  -2.23
iter:  13 08:24:33  -114.825897c -2.87  -2.29
iter:  14 08:25:09  -114.976405c -3.39  -2.40
iter:  15 08:25:45  -114.920434c -3.54  -2.38
iter:  16 08:26:22  -114.808477c -3.64  -2.41
iter:  17 08:26:58  -114.791025c -3.70  -2.57
iter:  18 08:27:35  -114.783313c -4.04  -2.71
iter:  19 08:28:11  -114.778010c -4.02  -2.79
iter:  20 08:28:47  -114.780851c -4.35  -2.91
iter:  21 08:29:24  -114.797008c -4.53  -2.95
iter:  22 08:29:59  -114.773519c -4.57  -2.90
iter:  23 08:30:36  -114.771983c -4.60  -3.16
iter:  24 08:31:12  -114.771235c -5.11  -3.20
iter:  25 08:31:48  -114.770929c -4.99  -3.28
iter:  26 08:32:24  -114.771005c -5.16  -3.43
iter:  27 08:33:00  -114.771112c -6.03  -3.55
iter:  28 08:33:36  -114.771009c -5.61  -3.48
iter:  29 08:34:12  -114.770433c -5.60  -3.57
iter:  30 08:35:06  -114.770329c -5.88  -3.78
iter:  31 08:35:52  -114.770186c -6.06  -3.91
iter:  32 08:36:30  -114.770126c -6.45  -4.13c
iter:  33 08:37:07  -114.770407c -6.55  -4.44c
iter:  34 08:37:44  -114.770169c -7.24  -4.14c
iter:  35 08:38:21  -114.770161c -7.75c -4.80c

Converged after 35 iterations.

Dipole moment: (-3.390385, 0.084488, -0.015468) |e|*Ang

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

Kinetic:       -181.649756
Potential:      +13.566374
External:        +0.000000
XC:             +57.351139
Entropy (-ST):   -2.206924
Local:           -2.934455
--------------------------
Free energy:   -115.873623
Extrapolated:  -114.770161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48016    1.39761
  0   299     -0.46387    1.32694
  0   300     -0.42799    1.15862
  0   301     -0.40366    1.03830

  1   298     -0.43559    1.19543
  1   299     -0.41981    1.11850
  1   300     -0.39371    0.98857
  1   301     -0.36981    0.86983


Fermi level: -0.39599

No gap

Forces in eV/Ang:
  0 Pd    0.12093    0.12760   -0.02694
  1 Pd   -0.08708   -0.09022    0.19382
  2 Pd    0.11553    0.10088   -0.07174
  3 Pd   -0.00940    0.24004   -0.06239
  4 Pd    0.12841    0.14790    0.28459
  5 Pd   -0.12926    0.00367   -0.16119
  6 Pd    0.28341   -0.13582   -0.05877
  7 Pd   -0.13478   -0.13146    0.05604
  8 Pd    0.07770   -0.07190   -0.19182
  9 Pd   -0.20043   -0.06568   -0.05353
 10 Pd   -0.00746   -0.13265    0.10517
 11 Pd   -0.08027    0.07718   -0.07246
 12 Au    0.17012   -0.16145   -0.13157
 13 Pd   -0.16775   -0.21589    0.03685
 14 Pd    0.12696   -0.12736   -0.00069
 15 Pd    0.01069   -0.02154    0.31911
 16 Pd    0.13089    0.13445    0.09089
 17 Pd   -0.29283    0.13498   -0.07367
 18 Pd    0.20407    0.06035   -0.05107
 19 Pd   -0.07037    0.07429   -0.20075
 20 Pd   -0.12667    0.12492   -0.03022
 21 Pd    0.08663    0.04302    0.05895
 22 Pd   -0.10978   -0.04456    0.00765
 23 Au    0.01288    0.33562   -0.13140
 24 Pd   -0.12159    0.00134    0.12922
 25 Pd    0.11531    0.01348   -0.16182
 26 Au   -0.39281   -0.39525   -0.25788
 27 Pd    0.13336   -0.28782   -0.02296
 28 Pd   -0.07143   -0.20665   -0.05521
 29 Au    0.29917   -0.29595    0.68505
 30 Au    0.00466   -0.17042   -0.47637
 31 Pd    0.07218   -0.04924   -0.20149
 32 Au   -0.16656    0.04759    0.05418
 33 Pd    0.17000   -0.23291    0.01067
 34 Pd   -0.11518   -0.00281   -0.15475
 35 Pd   -0.00814   -0.00951    0.28566
 36 Pd   -0.12807    0.28904   -0.01233
 37 Au    0.40106    0.39223   -0.25306
 38 Au   -0.29743    0.29530    0.68984
 39 Pd    0.06429    0.20466   -0.07026

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000303    0.012760    9.997306    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984949    1.996425   10.019382    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999762    2.015535   11.998274    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992717    0.024004   11.999208    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001050    0.014790   14.039354    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980730    2.005815   13.994775    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.016550    1.991866   16.010465    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980178   -0.013146   16.021946    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995979   -0.007190   18.002607    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.973613    1.998880   18.016436    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987463    3.997630   10.010517    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985630    6.024060    9.992754    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005221    6.000197   11.992291    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976882    3.989306   12.009132    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000905    3.998159   14.010826    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994725    6.014188   14.042806    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001298    6.029787   16.025431    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.964373    4.024392   16.008975    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.008616    4.016930   18.016682    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986620    6.023771   18.001714    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986437    0.012492    9.996978    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.991425    2.009750   10.005895    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988126    2.000992   12.006212    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.984050    0.033562   11.992308    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.986945    0.000134   14.023817    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.994293    2.006795   13.994713    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.959823    1.965923   15.990554    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.996098   -0.028782   16.014046    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.991960   -0.020665   18.016268    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.012679    1.975852   18.090294    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.999570    3.993853    9.952363    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.989980    6.011418    9.979851    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.982448    6.021101   12.010865    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.999762    3.987604   12.006514    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.987586    4.010614   13.995420    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.981947    6.015391   14.039460    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.986297    6.045247   16.015109    ( 0.0000,  0.0000,  0.0000)
  37 Au     1.022868    4.050118   15.991036    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.969361    4.040425   18.090774    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.989190    6.036808   18.014763    ( 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 08:39:26  -118.573151  -1.49
iter:   2 08:40:05  -121.067291  -1.93  -1.94
iter:   3 08:40:43  -118.207249  -2.10  -1.82
iter:   4 08:41:21  -115.949953  -2.62  -1.97
iter:   5 08:42:00  -115.145631  -3.08  -2.20
iter:   6 08:42:38  -115.025177  -3.12  -2.52
iter:   7 08:43:16  -114.980977c -3.17  -2.64
iter:   8 08:43:54  -114.967386c -4.08  -2.85
iter:   9 08:44:48  -114.974109c -4.59  -2.99
iter:  10 08:45:46  -114.961056c -4.71  -2.94
iter:  11 08:46:44  -114.958320c -4.55  -3.10
iter:  12 08:47:42  -114.959452c -4.91  -3.25
iter:  13 08:48:40  -114.958850c -5.16  -3.32
iter:  14 08:49:37  -114.958261c -5.08  -3.46
iter:  15 08:50:35  -114.958090c -5.36  -3.63
iter:  16 08:51:32  -114.958770c -5.75  -3.58
iter:  17 08:52:29  -114.957355c -5.53  -3.58
iter:  18 08:53:21  -114.957181c -6.11  -3.86
iter:  19 08:54:12  -114.957078c -6.14  -3.94
iter:  20 08:55:10  -114.956923c -6.47  -4.03c
iter:  21 08:56:08  -114.956987c -6.81  -4.16c
iter:  22 08:57:05  -114.957050c -6.53  -4.20c
iter:  23 08:58:02  -114.957121c -6.59  -3.99
iter:  24 08:58:59  -114.957125c -7.29  -4.51c
iter:  25 08:59:57  -114.957069c -7.18  -4.65c
iter:  26 09:00:55  -114.957059c -7.45c -4.64c

Converged after 26 iterations.

Dipole moment: (-3.433208, -1.178276, -0.021113) |e|*Ang

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

Kinetic:       -189.678126
Potential:      +20.472696
External:        +0.000000
XC:             +58.327949
Entropy (-ST):   -2.210540
Local:           -2.974308
--------------------------
Free energy:   -116.062329
Extrapolated:  -114.957059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49191    1.41002
  0   299     -0.47435    1.33449
  0   300     -0.43462    1.14810
  0   301     -0.40608    1.00649

  1   298     -0.44161    1.18207
  1   299     -0.43287    1.13955
  1   300     -0.40137    0.98293
  1   301     -0.37869    0.87029


Fermi level: -0.40478

No gap

Forces in eV/Ang:
  0 Pd    0.05357    0.04930   -0.03025
  1 Pd   -0.03609   -0.02070    0.01727
  2 Pd    0.02653   -0.03808   -0.00354
  3 Pd   -0.05654   -0.01408    0.04549
  4 Pd    0.00773   -0.03129   -0.06276
  5 Pd   -0.04968   -0.00253   -0.07525
  6 Pd   -0.06101   -0.00516    0.05410
  7 Pd   -0.07267   -0.04781    0.02971
  8 Pd    0.06439   -0.04609   -0.02705
  9 Pd   -0.04843   -0.00756   -0.01286
 10 Pd    0.00853   -0.08622   -0.03384
 11 Pd    0.00959    0.00865   -0.05235
 12 Au   -0.04026    0.11155    0.07633
 13 Pd    0.07272   -0.00341   -0.06648
 14 Pd    0.07268   -0.00415   -0.05694
 15 Pd   -0.04420    0.01099    0.01029
 16 Pd    0.08350    0.06877    0.01186
 17 Pd    0.07030   -0.00951    0.02691
 18 Pd    0.05459   -0.00066   -0.00573
 19 Pd   -0.05436    0.05265   -0.03563
 20 Pd   -0.05988    0.04424   -0.02998
 21 Pd    0.04161    0.04803   -0.04857
 22 Pd   -0.03732    0.06147   -0.01770
 23 Au    0.06695   -0.12408    0.00642
 24 Pd   -0.00738   -0.05095   -0.08924
 25 Pd    0.00172    0.01983    0.10320
 26 Au    0.16911    0.21679    0.21089
 27 Pd    0.02375    0.10339    0.03114
 28 Pd   -0.02026   -0.04345   -0.00242
 29 Au   -0.01865    0.02388    0.09235
 30 Au   -0.01516   -0.03109   -0.18881
 31 Pd   -0.00358   -0.01895   -0.00044
 32 Au    0.02534   -0.04218   -0.08395
 33 Pd   -0.05712    0.03719   -0.01944
 34 Pd   -0.01279   -0.03960    0.03276
 35 Pd    0.03713    0.12161   -0.18728
 36 Pd   -0.02853   -0.08323    0.06510
 37 Au   -0.18412   -0.24442    0.25673
 38 Au    0.01647   -0.02877    0.09270
 39 Pd    0.01025    0.04574   -0.01151

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.006640    0.018783    9.994209    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980614    1.993470   10.023229    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003549    2.013208   11.997112    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.987407    0.025506   12.002665    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003258    0.013635   14.036896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.974655    2.005625   13.985975    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.014240    1.989808   16.014756    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.971923   -0.019076   16.025331    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002807   -0.012268   17.997883    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.966823    1.997419   18.014629    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988161    3.988153   10.008629    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985576    6.025756    9.987094    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.003500    6.008577   11.997779    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981616    3.986477   12.003446    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.009070    3.996294   14.005580    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990784    6.014948   14.047471    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.010504    6.037679   16.027580    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.967428    4.025091   16.010592    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.016015    4.017573   18.015560    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980800    6.029480   17.996098    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.979454    0.018017    9.993868    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.996262    2.014669   10.002114    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.983414    2.006127   12.004673    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.990359    0.026060   11.991367    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.984849   -0.004537   14.017114    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.995795    2.008776   14.002320    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.970801    1.981259   16.006947    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.999836   -0.022626   16.016643    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.989265   -0.027070   18.015402    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.014450    1.974600   18.106771    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.998230    3.989008    9.929444    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.990491    6.009101    9.977462    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.982838    6.017775   12.003774    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.996488    3.988311   12.004851    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985067    4.006938   13.996631    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.985268    6.026467   14.025562    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.982180    6.040958   16.020954    ( 0.0000,  0.0000,  0.0000)
  37 Au     1.010604    4.032205   16.011703    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.967411    4.041219   18.107339    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.990883    6.043401   18.012886    ( 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 09:02:24  -115.387750  -2.59
iter:   2 09:03:23  -116.735622  -2.61  -2.42
iter:   3 09:04:20  -115.541001  -2.83  -2.12
iter:   4 09:05:19  -115.001761  -3.62  -2.35
iter:   5 09:06:18  -114.996008  -4.28  -3.11
iter:   6 09:07:17  -114.990992c -4.66  -3.15
iter:   7 09:08:14  -114.988733c -4.73  -3.35
iter:   8 09:09:04  -114.988507c -5.15  -3.49
iter:   9 09:10:00  -114.988381c -5.68  -3.60
iter:  10 09:10:57  -114.988978c -5.92  -3.64
iter:  11 09:11:54  -114.988726c -5.71  -3.69
iter:  12 09:12:51  -114.988718c -6.14  -3.93
iter:  13 09:13:48  -114.988602c -6.62  -3.99
iter:  14 09:14:45  -114.988311c -6.19  -4.08c
iter:  15 09:15:42  -114.988385c -6.55  -4.21c
iter:  16 09:16:39  -114.988196c -7.03  -4.19c
iter:  17 09:17:35  -114.988256c -7.06  -4.27c
iter:  18 09:18:32  -114.988241c -7.07  -4.44c
iter:  19 09:19:27  -114.988229c -7.56c -4.56c

Converged after 19 iterations.

Dipole moment: (-3.471413, -0.635424, -0.021797) |e|*Ang

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

Kinetic:       -191.769817
Potential:      +22.191568
External:        +0.000000
XC:             +58.658259
Entropy (-ST):   -2.209356
Local:           -2.963561
--------------------------
Free energy:   -116.092907
Extrapolated:  -114.988229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49156    1.40376
  0   299     -0.47567    1.33518
  0   300     -0.43608    1.14961
  0   301     -0.40702    1.00540

  1   298     -0.44212    1.17897
  1   299     -0.43567    1.14759
  1   300     -0.40299    0.98529
  1   301     -0.38095    0.87573


Fermi level: -0.40594

No gap

Forces in eV/Ang:
  0 Pd    0.02367    0.01740   -0.03334
  1 Pd   -0.00993   -0.00699   -0.02031
  2 Pd   -0.05060   -0.01376    0.01043
  3 Pd    0.00775   -0.05517    0.01539
  4 Pd   -0.00981    0.01422   -0.02168
  5 Pd    0.03970   -0.02192    0.06097
  6 Pd   -0.03382    0.02465    0.02102
  7 Pd    0.07587    0.08886   -0.03738
  8 Pd    0.01499   -0.00773    0.03237
  9 Pd   -0.01626   -0.01118   -0.00888
 10 Pd    0.01177   -0.01784    0.00064
 11 Pd   -0.00886   -0.00342   -0.01522
 12 Au    0.02423   -0.00699   -0.02924
 13 Pd    0.04354    0.06601   -0.07300
 14 Pd   -0.04326    0.02607    0.03539
 15 Pd    0.01723   -0.01265   -0.04307
 16 Pd   -0.09379   -0.07772   -0.04438
 17 Pd    0.04724   -0.03959    0.01921
 18 Pd    0.02744    0.01145   -0.00677
 19 Pd   -0.01451    0.00562    0.02652
 20 Pd   -0.02448    0.03539    0.00803
 21 Pd    0.01545    0.00573   -0.00562
 22 Pd    0.04396    0.00943   -0.02811
 23 Au   -0.01852    0.01723   -0.04584
 24 Pd   -0.01344    0.03554    0.02160
 25 Pd   -0.00671   -0.00244    0.02027
 26 Au    0.01529    0.02287    0.08875
 27 Pd   -0.02948    0.05226    0.00746
 28 Pd   -0.01763   -0.00857   -0.01358
 29 Au    0.00728   -0.01531    0.10001
 30 Au   -0.01347   -0.01558   -0.12582
 31 Pd    0.00499   -0.01874    0.00017
 32 Au   -0.01711   -0.04676   -0.08500
 33 Pd   -0.03545    0.01774   -0.01899
 34 Pd    0.01592    0.01160    0.02864
 35 Pd    0.00774   -0.04956    0.04091
 36 Pd    0.04684   -0.05711    0.00271
 37 Au   -0.02755   -0.00023    0.07436
 38 Au   -0.01501    0.00381    0.09571
 39 Pd    0.01798    0.01884   -0.02678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.012029    0.023341    9.989121    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.977643    1.991357   10.022728    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999367    2.010930   11.997735    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986262    0.020170   12.005639    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003217    0.015130   14.034013    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976677    2.003025   13.989356    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.010007    1.991608   16.018706    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977286   -0.011318   16.022409    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007295   -0.015237   17.999449    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.961961    1.995440   18.012808    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989773    3.982219   10.008191    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984374    6.026158    9.983035    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005981    6.010643   11.996230    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988125    3.992608   11.992911    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.007428    3.998347   14.007673    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991296    6.013732   14.044895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003423    6.031963   16.023446    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.973478    4.021044   16.013285    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.022409    4.019260   18.014248    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.976765    6.032451   17.996630    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.973712    0.024460    9.993552    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.000063    2.017291   10.000140    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.986487    2.009086   12.000851    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.990646    0.025855   11.985449    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.982257   -0.002204   14.017312    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.995818    2.009275   14.007245    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.975978    1.988969   16.022949    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.998114   -0.014803   16.018450    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.986058   -0.030909   18.013393    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.016555    1.971770   18.125963    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.996170    3.985025    9.905224    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.991405    6.005954    9.976175    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.980680    6.011195   11.991349    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.991476    3.990173   12.002041    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985722    4.006874   14.000100    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.987412    6.024936   14.025560    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.985777    6.033290   16.023470    ( 0.0000,  0.0000,  0.0000)
  37 Au     1.003536    4.026126   16.027679    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.964346    4.042544   18.126077    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.993733    6.048494   18.008935    ( 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 09:20:50  -115.209683  -2.83
iter:   2 09:21:46  -115.178080  -2.95  -2.50
iter:   3 09:22:43  -115.011410c -3.79  -2.64
iter:   4 09:23:40  -115.034868c -4.43  -3.18
iter:   5 09:24:38  -115.007534c -4.72  -2.94
iter:   6 09:25:34  -115.005216c -4.86  -3.32
iter:   7 09:26:30  -115.005114c -5.30  -3.58
iter:   8 09:27:25  -115.005048c -5.64  -3.66
iter:   9 09:28:19  -115.005002c -5.76  -3.76
iter:  10 09:29:16  -115.005104c -6.03  -3.95
iter:  11 09:29:55  -115.004993c -6.29  -4.02c
iter:  12 09:30:35  -115.005042c -6.68  -4.00c
iter:  13 09:31:14  -115.004925c -6.61  -4.20c
iter:  14 09:31:55  -115.004864c -6.73  -4.38c
iter:  15 09:32:33  -115.004838c -7.01  -4.51c
iter:  16 09:33:13  -115.004817c -7.56c -4.67c

Converged after 16 iterations.

Dipole moment: (-3.551861, -1.466513, -0.022179) |e|*Ang

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

Kinetic:       -193.882415
Potential:      +23.927908
External:        +0.000000
XC:             +59.009274
Entropy (-ST):   -2.207259
Local:           -2.955954
--------------------------
Free energy:   -116.108446
Extrapolated:  -115.004817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49150    1.39461
  0   299     -0.47686    1.33110
  0   300     -0.43913    1.15417
  0   301     -0.40993    1.00938

  1   298     -0.44417    1.17865
  1   299     -0.43798    1.14856
  1   300     -0.40725    0.99601
  1   301     -0.38480    0.88430


Fermi level: -0.40805

No gap

Forces in eV/Ang:
  0 Pd    0.00364   -0.00412   -0.02425
  1 Pd   -0.00246   -0.00230   -0.01260
  2 Pd   -0.00168    0.02549    0.03243
  3 Pd    0.02614   -0.00682    0.00008
  4 Pd   -0.01815    0.00520    0.01210
  5 Pd    0.03080    0.02994    0.01811
  6 Pd   -0.02138    0.01345    0.00795
  7 Pd    0.02396    0.00592   -0.03406
  8 Pd    0.00396   -0.00620    0.00800
  9 Pd   -0.00814   -0.00770    0.02368
 10 Pd    0.00524    0.00518    0.00357
 11 Pd   -0.01565    0.00354   -0.03888
 12 Au   -0.00722   -0.03637   -0.04096
 13 Pd   -0.00067   -0.00994   -0.01289
 14 Pd   -0.02351   -0.00360    0.01382
 15 Pd    0.02608   -0.01584   -0.00352
 16 Pd   -0.01991   -0.01772   -0.03678
 17 Pd    0.01370   -0.00134    0.00632
 18 Pd    0.01236    0.00842    0.01376
 19 Pd   -0.00473    0.00211   -0.00267
 20 Pd   -0.00894    0.01871    0.00196
 21 Pd    0.00227   -0.00100   -0.01440
 22 Pd    0.01539    0.01208   -0.01365
 23 Au   -0.04571   -0.00131   -0.01585
 24 Pd    0.02774    0.01074    0.01194
 25 Pd   -0.02005    0.00393   -0.01177
 26 Au    0.00115   -0.02006    0.02385
 27 Pd   -0.01713    0.01596    0.00020
 28 Pd   -0.00965   -0.00869    0.00429
 29 Au    0.01732   -0.02119    0.08695
 30 Au   -0.00195   -0.01627   -0.08395
 31 Pd    0.01171   -0.01006   -0.00994
 32 Au    0.02314    0.00030   -0.02193
 33 Pd   -0.00960    0.00793   -0.01407
 34 Pd    0.01335    0.00485   -0.00020
 35 Pd   -0.03089   -0.03148    0.02846
 36 Pd    0.01168   -0.00928   -0.00770
 37 Au    0.01319    0.02200    0.01309
 38 Au   -0.02000    0.01745    0.08804
 39 Pd    0.01037    0.01532    0.00172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.016934    0.026524    9.981987    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974614    1.989132   10.021670    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998351    2.013439   12.002906    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.988473    0.017227   12.007940    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000961    0.016416   14.034155    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980783    2.006657   13.991225    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.004144    1.993935   16.022964    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981172   -0.008614   16.016555    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.011956   -0.019074   17.999994    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.956386    1.992840   18.015281    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.991547    3.977600   10.008102    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981223    6.027445    9.973236    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005550    6.007953   11.990357    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992198    3.992828   11.984462    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005268    3.998082   14.009372    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994648    6.010813   14.044684    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999685    6.028827   16.016274    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979121    4.019278   16.015941    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.029538    4.021611   18.015537    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972475    6.035806   17.994715    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.967601    0.032059    9.992826    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.003579    2.019738    9.995873    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988968    2.013816   11.996474    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.985155    0.023630   11.979850    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.984914   -0.000732   14.017517    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.993073    2.010710   14.009621    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.981378    1.993309   16.038552    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.995701   -0.007107   16.020023    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.982231   -0.036004   18.012900    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.021009    1.966509   18.153866    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.994545    3.979098    9.873835    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.993909    6.002208    9.973174    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.983466    6.007352   11.980191    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.986828    3.992358   11.998021    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.987397    4.006585   14.001883    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984306    6.022273   14.026411    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.988050    6.027279   16.025010    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.999248    4.022106   16.042741    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.958972    4.046387   18.153980    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.997227    6.055286   18.006850    ( 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 09:34:12  -115.253449  -2.79
iter:   2 09:34:52  -115.484901  -2.84  -2.46
iter:   3 09:35:31  -115.501256c -3.16  -2.43
iter:   4 09:36:11  -115.022559  -3.79  -2.36
iter:   5 09:36:50  -115.018558  -4.69  -3.23
iter:   6 09:37:27  -115.015524c -4.77  -3.30
iter:   7 09:38:03  -115.014875c -5.13  -3.52
iter:   8 09:38:38  -115.014958c -5.68  -3.65
iter:   9 09:39:14  -115.015014c -5.61  -3.76
iter:  10 09:39:50  -115.015174c -6.00  -3.79
iter:  11 09:40:26  -115.014875c -6.39  -4.00c
iter:  12 09:41:03  -115.014868c -6.65  -4.17c
iter:  13 09:41:38  -115.014691c -6.52  -4.26c
iter:  14 09:42:15  -115.014723c -6.83  -4.32c
iter:  15 09:42:50  -115.014651c -7.25  -4.49c
iter:  16 09:43:26  -115.014669c -7.38  -4.58c
iter:  17 09:44:02  -115.014638c -7.48c -4.65c

Converged after 17 iterations.

Dipole moment: (-3.642070, -1.920235, -0.023322) |e|*Ang

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

Kinetic:       -196.830361
Potential:      +26.362299
External:        +0.000000
XC:             +59.534189
Entropy (-ST):   -2.204199
Local:           -2.978664
--------------------------
Free energy:   -116.116737
Extrapolated:  -115.014638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49202    1.38303
  0   299     -0.48047    1.33270
  0   300     -0.44442    1.16410
  0   301     -0.41378    1.01241

  1   298     -0.44728    1.17798
  1   299     -0.44113    1.14805
  1   300     -0.41212    1.00410
  1   301     -0.38901    0.88902


Fermi level: -0.41130

No gap

Forces in eV/Ang:
  0 Pd   -0.02105   -0.00877    0.01775
  1 Pd    0.00163    0.00761   -0.00688
  2 Pd   -0.00419   -0.00385    0.01325
  3 Pd    0.00954    0.00592    0.00154
  4 Pd   -0.01348   -0.00102   -0.00336
  5 Pd    0.02577    0.01818    0.01902
  6 Pd    0.00082    0.00477    0.00168
  7 Pd    0.00235   -0.00037   -0.02323
  8 Pd   -0.00985    0.00370   -0.01292
  9 Pd    0.01355   -0.00497    0.02141
 10 Pd    0.00081    0.00969   -0.00604
 11 Pd    0.00391   -0.00460   -0.01920
 12 Au   -0.00044   -0.01143   -0.00299
 13 Pd    0.00320   -0.00196    0.00803
 14 Pd   -0.01913    0.00117    0.01086
 15 Pd    0.01700   -0.01163   -0.02422
 16 Pd   -0.00041    0.00125   -0.01664
 17 Pd   -0.00087   -0.00050    0.01088
 18 Pd   -0.01489    0.00676    0.01658
 19 Pd    0.00970   -0.00806   -0.01410
 20 Pd    0.00438   -0.00172   -0.00867
 21 Pd   -0.00115   -0.01023   -0.00280
 22 Pd    0.00073    0.01259   -0.01262
 23 Au    0.00833    0.01863   -0.00338
 24 Pd    0.01781    0.01215    0.01523
 25 Pd   -0.02091    0.01097   -0.02290
 26 Au   -0.01550   -0.02251   -0.00381
 27 Pd   -0.00545   -0.01153    0.00775
 28 Pd   -0.00186    0.00436    0.01328
 29 Au    0.00880   -0.00727    0.03479
 30 Au   -0.00241    0.00271   -0.01060
 31 Pd    0.00139   -0.00669   -0.02679
 32 Au   -0.01154   -0.00891   -0.00643
 33 Pd   -0.00039   -0.01018   -0.01646
 34 Pd    0.01500   -0.00025   -0.00641
 35 Pd   -0.01895   -0.02590    0.02441
 36 Pd    0.00581    0.00779    0.00436
 37 Au    0.02067    0.02311   -0.00646
 38 Au   -0.00502    0.01206    0.03174
 39 Pd    0.00138   -0.00532    0.01269

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.072    17.072   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     73.948    73.948   1.4% ||
Hamiltonian:                                13.552     0.076   0.0% |
 Atomic:                                     3.710     2.922   0.1% |
  XC Correction:                             0.788     0.788   0.0% |
 Calculate atomic Hamiltonians:              6.289     6.289   0.1% |
 Communicate:                                0.037     0.037   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 3.396     3.396   0.1% |
LCAO initialization:                        80.911     0.390   0.0% |
 LCAO eigensolver:                           6.703     0.003   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.411     0.411   0.0% |
  Potential matrix:                          6.157     6.157   0.1% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                              72.383    72.383   1.3% ||
 Set positions (LCAO WFS):                   1.436     0.338   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.788     0.788   0.0% |
  ST tci:                                    0.240     0.240   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.625     0.625   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                5147.937   276.607   5.2% |-|
 Davidson:                                4243.304   863.953  16.1% |-----|
  Apply H:                                 433.261   423.663   7.9% |--|
   HMM T:                                    9.598     9.598   0.2% |
  Subspace diag:                           739.980     0.033   0.0% |
   calc_h_matrix:                          543.667   110.232   2.1% ||
    Apply H:                               433.435   424.059   7.9% |--|
     HMM T:                                  9.376     9.376   0.2% |
   diagonalize:                             19.663    19.663   0.4% |
   rotate_psi:                             176.617   176.617   3.3% ||
  calc. matrices:                         1557.501   692.851  12.9% |----|
   Apply H:                                864.650   846.245  15.8% |-----|
    HMM T:                                  18.405    18.405   0.3% |
  diagonalize:                             342.969   342.969   6.4% |--|
  rotate_psi:                              305.640   305.640   5.7% |-|
 Density:                                  386.477     0.006   0.0% |
  Atomic density matrices:                   2.270     2.270   0.0% |
  Mix:                                     151.255   151.255   2.8% ||
  Multipole moments:                         0.088     0.088   0.0% |
  Pseudo density:                          232.859   232.854   4.3% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              223.752     1.248   0.0% |
  Atomic:                                   38.484    23.228   0.4% |
   XC Correction:                           15.256    15.256   0.3% |
  Calculate atomic Hamiltonians:           122.136   122.136   2.3% ||
  Communicate:                               0.628     0.628   0.0% |
  Poisson:                                   0.851     0.851   0.0% |
  XC 3D grid:                               60.406    60.406   1.1% |
 Orthonormalize:                            17.797     0.003   0.0% |
  calc_s_matrix:                             2.722     2.722   0.1% |
  inverse-cholesky:                          0.319     0.319   0.0% |
  projections:                              10.038    10.038   0.2% |
  rotate_psi_s:                              4.715     4.715   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      31.446    31.446   0.6% |
-------------------------------------------------------------------
Total:                                              5365.528 100.0%

Memory usage: 1006.36 MiB
Date: Mon Mar 27 09:44:14 2023
