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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 08:38:37 2023
Arch:   x86_64
Pid:    78991
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: 182.52 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   |  
 |    |                   |  
 |   Pd     Pd Pd     Au  |  
 |    PdAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    AuPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 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 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Au     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 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 Au     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 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 08:40:51  -149.641685
iter:   2 08:41:39  -140.267996  -1.26  -1.20
iter:   3 08:42:21  -142.894430  -1.50  -1.27
iter:   4 08:43:11  -149.722790  -1.11  -1.26
iter:   5 08:43:54  -138.322918  -0.56  -1.27
iter:   6 08:44:43  -126.273691  -1.58  -1.64
iter:   7 08:45:31  -117.552364  -1.57  -1.76
iter:   8 08:46:14  -116.538913  -2.13  -1.82
iter:   9 08:47:04  -116.806507  -2.14  -1.93
iter:  10 08:47:52  -115.619708  -2.67  -2.01
iter:  11 08:48:37  -115.462586  -2.84  -2.16
iter:  12 08:49:26  -115.294209  -2.86  -2.20
iter:  13 08:50:10  -115.228014c -3.41  -2.23
iter:  14 08:50:57  -115.120800c -3.19  -2.27
iter:  15 08:51:45  -115.300168c -3.17  -2.41
iter:  16 08:52:27  -115.124286c -3.49  -2.41
iter:  17 08:53:14  -115.093065c -4.13  -2.65
iter:  18 08:53:56  -115.086078c -4.08  -2.81
iter:  19 08:54:45  -115.079521c -4.24  -2.95
iter:  20 08:55:35  -115.075647c -4.47  -3.04
iter:  21 08:56:18  -115.073935c -4.88  -3.12
iter:  22 08:57:06  -115.073447c -5.04  -3.17
iter:  23 08:57:52  -115.070977c -4.73  -3.22
iter:  24 08:58:39  -115.071359c -5.63  -3.28
iter:  25 08:59:26  -115.070662c -5.32  -3.30
iter:  26 09:00:09  -115.070932c -5.30  -3.45
iter:  27 09:01:03  -115.070708c -5.76  -3.67
iter:  28 09:01:59  -115.070624c -6.30  -3.89
iter:  29 09:02:42  -115.070482c -6.05  -3.91
iter:  30 09:03:31  -115.070435c -6.95  -4.13c
iter:  31 09:04:21  -115.070418c -6.64  -4.19c
iter:  32 09:05:03  -115.070398c -6.78  -4.29c
iter:  33 09:05:51  -115.070400c -7.32  -4.44c
iter:  34 09:06:36  -115.070401c -7.64c -4.48c

Converged after 34 iterations.

Dipole moment: (-2.572936, -0.001370, -0.006567) |e|*Ang

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

Kinetic:       -186.626486
Potential:      +17.159527
External:        +0.000000
XC:             +58.415928
Entropy (-ST):   -2.234597
Local:           -2.902072
--------------------------
Free energy:   -116.187700
Extrapolated:  -115.070401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48936    1.34874
  0   299     -0.46665    1.24533
  0   300     -0.43528    1.09330
  0   301     -0.42378    1.03609

  1   298     -0.42439    1.03912
  1   299     -0.41745    1.00446
  1   300     -0.38127    0.82538
  1   301     -0.36888    0.76599


Fermi level: -0.41656

No gap

Forces in eV/Ang:
  0 Pd    0.08876   -0.07319    0.17452
  1 Pd   -0.04320   -0.08619    0.07168
  2 Pd    0.14699   -0.16614    0.20064
  3 Pd   -0.23612   -0.12791   -0.19053
  4 Pd    0.13071    0.00467   -0.10500
  5 Pd   -0.27531    0.13721    0.13103
  6 Pd    0.11860    0.26236   -0.05961
  7 Pd   -0.08904    0.11764    0.06313
  8 Au    0.17934   -0.00102    0.46787
  9 Pd   -0.00396    0.00093   -0.14090
 10 Au    0.11926    0.12075   -0.33697
 11 Pd    0.07753    0.08780    0.20683
 12 Pd    0.01077    0.16009    0.06001
 13 Pd    0.04188    0.13556    0.08187
 14 Pd   -0.00879   -0.00301   -0.00860
 15 Pd   -0.28288   -0.14552   -0.18261
 16 Pd    0.12692   -0.27296   -0.08326
 17 Pd   -0.26579   -0.11275   -0.07758
 18 Pd   -0.01580    0.00535   -0.26544
 19 Pd   -0.13355   -0.00531   -0.00773
 20 Pd   -0.07279   -0.20616    0.02731
 21 Au    0.05280   -0.12591   -0.49422
 22 Au   -0.21546    0.15233   -0.10632
 23 Pd    0.23557   -0.29381   -0.10010
 24 Au   -0.16552    0.00232   -0.19290
 25 Pd    0.28480    0.27762    0.00843
 26 Pd   -0.12261    0.09480    0.09094
 27 Au    0.14072    0.16726    0.10686
 28 Pd   -0.13444    0.14122    0.04563
 29 Pd    0.01119    0.13543   -0.01047
 30 Pd   -0.07242    0.20388    0.05067
 31 Pd   -0.09427    0.08663    0.21185
 32 Pd    0.00109   -0.10855   -0.22009
 33 Pd   -0.03918    0.28402    0.17261
 34 Pd    0.00850   -0.01024    0.03958
 35 Pd    0.26943   -0.26965   -0.28537
 36 Au   -0.17242   -0.14118    0.10463
 37 Pd    0.27120   -0.11735   -0.07079
 38 Au    0.00754   -0.17940    0.46144
 39 Pd    0.13081   -0.13201    0.12156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997085   -0.007319   10.017452    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.989337    1.996829   10.007168    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002909    1.988834   12.025511    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970044   -0.012791   11.986394    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001280    0.000467   14.000395    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.966125    2.019169   14.023998    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000070    2.031684   16.010381    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.984753    0.011764   16.022656    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.006143   -0.000102   18.068576    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993260    2.005540   18.007699    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.000135    4.022970    9.966303    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001410    6.025122   10.020683    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989286    6.032351   12.011449    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997844    4.024451   12.013635    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987330    4.010594   14.010035    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.965368    6.001790   13.992633    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000901    5.989046   16.008016    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.967078    3.999620   16.008584    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986629    4.011429   17.995246    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980302    6.015811   18.021016    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.991825   -0.020616   10.002731    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.988042    1.992856    9.950578    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.977558    2.020681   11.994816    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.006319   -0.029381   11.995438    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.982552    0.000232   13.991605    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.011242    2.033210   14.011738    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.986843    2.014927   16.025436    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.996834    0.016726   16.027028    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.985660    0.014122   18.026353    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983881    2.018991   18.020743    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.991862    4.031283   10.005067    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.973335    6.025005   10.021185    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999213    6.005487   11.983438    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.978844    4.039297   12.022709    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999954    4.009871   14.014853    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.009704    5.989377   13.982358    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.981862    6.002224   16.026805    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.009881    3.999160   16.009263    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.999858    3.992955   18.067933    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.995843    6.003141   18.033946    ( 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 09:07:52  -118.250092  -1.56
iter:   2 09:08:40  -124.418598  -1.90  -1.99
iter:   3 09:09:31  -116.531110  -2.17  -1.75
iter:   4 09:10:17  -115.704530  -2.94  -2.13
iter:   5 09:11:06  -115.422559  -3.21  -2.34
iter:   6 09:11:56  -115.287203  -3.37  -2.51
iter:   7 09:12:41  -115.251646c -3.35  -2.74
iter:   8 09:13:30  -115.250360c -3.85  -2.92
iter:   9 09:14:17  -115.246611c -4.58  -3.00
iter:  10 09:15:04  -115.243305c -4.54  -3.08
iter:  11 09:15:54  -115.242184c -4.63  -3.16
iter:  12 09:16:37  -115.242210c -5.01  -3.29
iter:  13 09:17:26  -115.241356c -5.36  -3.37
iter:  14 09:18:15  -115.240863c -5.29  -3.51
iter:  15 09:19:00  -115.241209c -5.21  -3.70
iter:  16 09:19:49  -115.240462c -5.94  -3.66
iter:  17 09:20:35  -115.240390c -6.34  -3.90
iter:  18 09:21:23  -115.240243c -6.05  -3.92
iter:  19 09:22:12  -115.240113c -6.53  -4.10c
iter:  20 09:22:58  -115.240091c -6.79  -4.17c
iter:  21 09:23:47  -115.240135c -6.80  -4.30c
iter:  22 09:24:38  -115.240166c -7.29  -4.38c
iter:  23 09:25:21  -115.240230c -7.02  -4.42c
iter:  24 09:26:13  -115.240250c -7.20  -4.47c
iter:  25 09:27:03  -115.240248c -7.68c -4.69c

Converged after 25 iterations.

Dipole moment: (-2.259175, 1.249069, -0.008777) |e|*Ang

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

Kinetic:       -193.366373
Potential:      +22.955203
External:        +0.000000
XC:             +59.232493
Entropy (-ST):   -2.240936
Local:           -2.941104
--------------------------
Free energy:   -116.360716
Extrapolated:  -115.240248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49535    1.34892
  0   299     -0.47119    1.23873
  0   300     -0.44343    1.10424
  0   301     -0.42434    1.00919

  1   298     -0.42821    1.02849
  1   299     -0.41403    0.95765
  1   300     -0.39083    0.84293
  1   301     -0.37583    0.77078


Fermi level: -0.42251

No gap

Forces in eV/Ang:
  0 Pd    0.03581   -0.02646    0.00395
  1 Pd   -0.06738   -0.01403    0.01748
  2 Pd   -0.04961    0.08072   -0.08396
  3 Pd    0.01565   -0.01462   -0.01267
  4 Pd    0.00504   -0.01262    0.10483
  5 Pd   -0.01581    0.02245    0.00358
  6 Pd    0.00863   -0.08244    0.06648
  7 Pd   -0.07063   -0.01519   -0.00555
  8 Au    0.04196    0.00554    0.22868
  9 Pd   -0.03393    0.02931   -0.01882
 10 Au    0.01761    0.02659   -0.09199
 11 Pd    0.00297    0.01961    0.05057
 12 Pd    0.04240   -0.08625   -0.07685
 13 Pd   -0.09197    0.03870   -0.00934
 14 Pd    0.02929    0.00632   -0.14353
 15 Pd   -0.01422   -0.02031   -0.03147
 16 Pd   -0.00916    0.08798    0.00376
 17 Pd    0.06888    0.01219    0.02575
 18 Pd    0.00211   -0.00180   -0.05028
 19 Pd   -0.06223   -0.05042    0.01275
 20 Pd   -0.01966   -0.05793    0.03585
 21 Au    0.03169   -0.00827   -0.11985
 22 Au    0.09244   -0.02725   -0.05762
 23 Pd   -0.04355    0.08687    0.00075
 24 Au    0.03276   -0.02394   -0.05358
 25 Pd   -0.00924   -0.01603   -0.08704
 26 Pd   -0.00338    0.05304   -0.03462
 27 Au    0.05409   -0.06066   -0.01523
 28 Pd   -0.05100    0.05065   -0.01287
 29 Pd    0.05736    0.05873    0.01446
 30 Pd   -0.00349    0.06398   -0.01581
 31 Pd   -0.00018    0.00189    0.05261
 32 Pd   -0.03659    0.01466    0.04465
 33 Pd    0.07200   -0.08928   -0.14564
 34 Pd   -0.01927    0.00067    0.08917
 35 Pd   -0.01650    0.04946    0.09307
 36 Au    0.03727   -0.04325    0.02200
 37 Pd   -0.07653    0.03577    0.02918
 38 Au   -0.00890   -0.03552    0.22796
 39 Pd    0.06099   -0.05819   -0.00815

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002003   -0.011054   10.020169    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.981717    1.994223   10.009942    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999658    1.995086   12.019374    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.968565   -0.016009   11.982554    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003533   -0.000792   14.009978    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.960836    2.023329   14.026103    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.002539    2.026521   16.016550    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.976187    0.011728   16.022908    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.012901    0.000464   18.098681    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989658    2.008619   18.003870    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.003552    4.027346    9.952229    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002744    6.028333   10.028704    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.993865    6.025440   12.004199    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988773    4.030290   12.013739    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990279    4.011215   13.994904    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.960146    5.997744   13.986930    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001618    5.994648   16.007310    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.970776    3.999407   16.010254    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986641    4.011311   17.986481    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972027    6.010466   18.022248    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.988807   -0.029399   10.006842    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.992055    1.990329    9.931513    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.984386    2.019840   11.987383    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.004872   -0.024170   11.994195    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.983795   -0.002243   13.983452    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.014035    2.035197   14.002742    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.984871    2.021729   16.023014    ( 0.0000,  0.0000,  0.0000)
  27 Au     1.004351    0.012587   16.026845    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.978548    0.021286   18.025609    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.990031    2.026924   18.022117    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.990542    4.040669   10.004082    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.972072    6.026346   10.029486    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.995399    6.005589   11.985204    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.985861    4.033705   12.009749    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998050    4.009806   14.024705    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.011535    5.990992   13.988329    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.983486    5.995835   16.030487    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.005455    4.001353   16.011382    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.999026    3.986869   18.097877    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.003951    5.995310   18.034698    ( 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 09:28:16  -116.430627  -2.53
iter:   2 09:29:00  -130.852926  -1.80  -2.15
iter:   3 09:29:52  -116.487826  -2.35  -1.66
iter:   4 09:30:38  -115.343342  -2.87  -2.26
iter:   5 09:31:29  -115.283856  -3.61  -2.82
iter:   6 09:32:21  -115.278841c -4.22  -3.10
iter:   7 09:33:06  -115.274451c -4.76  -3.21
iter:   8 09:33:57  -115.271455c -4.75  -3.29
iter:   9 09:34:47  -115.271359c -5.33  -3.51
iter:  10 09:35:31  -115.271005c -5.74  -3.57
iter:  11 09:36:22  -115.271264c -5.34  -3.67
iter:  12 09:37:11  -115.271687c -5.94  -3.88
iter:  13 09:37:56  -115.271338c -6.10  -3.74
iter:  14 09:38:47  -115.271023c -6.30  -3.88
iter:  15 09:39:36  -115.270885c -6.30  -4.15c
iter:  16 09:40:21  -115.270875c -6.68  -4.35c
iter:  17 09:41:11  -115.270834c -7.09  -4.40c
iter:  18 09:41:55  -115.270829c -7.25  -4.53c
iter:  19 09:42:44  -115.270808c -7.52c -4.63c

Converged after 19 iterations.

Dipole moment: (-2.022736, 1.733198, -0.009277) |e|*Ang

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

Kinetic:       -195.625688
Potential:      +24.802076
External:        +0.000000
XC:             +59.608197
Entropy (-ST):   -2.238831
Local:           -2.935978
--------------------------
Free energy:   -116.390224
Extrapolated:  -115.270808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49651    1.33853
  0   299     -0.47286    1.22996
  0   300     -0.44460    1.09258
  0   301     -0.42506    0.99516

  1   298     -0.43041    1.02192
  1   299     -0.41665    0.95313
  1   300     -0.39635    0.85271
  1   301     -0.37768    0.76286


Fermi level: -0.42603

No gap

Forces in eV/Ang:
  0 Pd    0.00407   -0.02054   -0.00974
  1 Pd   -0.02471    0.00250    0.01812
  2 Pd   -0.02571    0.01269   -0.07648
  3 Pd    0.00266    0.04448    0.05119
  4 Pd   -0.00375    0.00308   -0.01889
  5 Pd    0.02647   -0.01570   -0.05140
  6 Pd   -0.03881   -0.03269    0.01856
  7 Pd    0.01246   -0.03924   -0.00379
  8 Au   -0.00527    0.00363    0.14179
  9 Pd   -0.01980    0.02809    0.00603
 10 Au    0.01038    0.01429   -0.09771
 11 Pd    0.00257    0.00125   -0.01498
 12 Pd   -0.03733   -0.00478   -0.02744
 13 Pd    0.01674   -0.04648   -0.03740
 14 Pd   -0.02318   -0.00005   -0.00385
 15 Pd    0.02948    0.01646    0.02213
 16 Pd    0.00189    0.03124    0.01004
 17 Pd    0.02883    0.03282    0.02202
 18 Pd    0.00949   -0.00038   -0.03109
 19 Pd   -0.01847   -0.04451    0.00059
 20 Pd   -0.00303   -0.01789    0.00502
 21 Au    0.01293   -0.01446   -0.08843
 22 Au    0.01490    0.03108   -0.04410
 23 Pd    0.01333    0.04356   -0.00123
 24 Au   -0.00332   -0.00073    0.03855
 25 Pd   -0.00769   -0.01861   -0.01239
 26 Pd    0.03500   -0.01381   -0.01307
 27 Au   -0.01605   -0.00124    0.05227
 28 Pd   -0.01914    0.02622   -0.05928
 29 Pd    0.04026    0.00780   -0.01016
 30 Pd   -0.01411    0.02329   -0.00415
 31 Pd    0.00636    0.01167    0.02495
 32 Pd    0.01514   -0.03056    0.07676
 33 Pd    0.00417   -0.03632   -0.08325
 34 Pd    0.00612   -0.00876   -0.03862
 35 Pd   -0.01216    0.00779    0.00056
 36 Au   -0.00018    0.02491    0.06113
 37 Pd   -0.02534    0.00008   -0.00015
 38 Au   -0.01230   -0.00338    0.13542
 39 Pd    0.03167   -0.02193   -0.00986

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005633   -0.016477   10.021165    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.973918    1.992753   10.014513    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995096    1.999062   12.006059    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.966728   -0.011721   11.987144    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004921   -0.000926   14.011241    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.960439    2.023909   14.020236    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998672    2.020686   16.022045    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.973229    0.006542   16.022864    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.016617    0.001288   18.138043    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984851    2.014395   18.001973    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.007579    4.032450    9.928338    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004289    6.030680   10.031761    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990589    6.022291   11.996829    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987040    4.027056   12.008673    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988198    4.011499   13.986723    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.960188    5.997282   13.986261    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003067    6.000415   16.007944    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.975277    4.003533   16.013913    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987977    4.011230   17.975735    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.964268    6.001055   18.022903    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986384   -0.037786   10.009822    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.996341    1.986089    9.905534    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.988667    2.025075   11.976353    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.007657   -0.016872   11.992754    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.982862   -0.003572   13.983972    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.016079    2.035147   13.996442    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.988384    2.023642   16.020414    ( 0.0000,  0.0000,  0.0000)
  27 Au     1.006574    0.011400   16.035313    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.971263    0.029710   18.016590    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.999238    2.032917   18.021204    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.987295    4.050156   10.003286    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.971802    6.029325   10.038733    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.995787    6.000342   11.996258    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.989739    4.027246   11.991833    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998077    4.008387   14.024047    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.012327    5.991258   13.989577    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.983173    5.995507   16.042204    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.001151    4.001713   16.011967    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.996805    3.982185   18.136158    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.013601    5.987260   18.034358    ( 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 09:44:00  -115.614328  -2.59
iter:   2 09:44:50  -117.593644  -2.58  -2.43
iter:   3 09:45:33  -115.601569  -2.87  -2.07
iter:   4 09:46:24  -115.303485  -3.67  -2.49
iter:   5 09:47:15  -115.295822  -4.24  -3.11
iter:   6 09:48:00  -115.291224c -4.64  -3.16
iter:   7 09:48:50  -115.289677c -4.79  -3.38
iter:   8 09:49:38  -115.289264c -5.32  -3.47
iter:   9 09:50:26  -115.291238c -5.39  -3.60
iter:  10 09:51:15  -115.289644c -5.68  -3.49
iter:  11 09:52:00  -115.289542c -5.68  -3.72
iter:  12 09:52:49  -115.289372c -6.12  -3.95
iter:  13 09:53:34  -115.289358c -6.63  -4.08c
iter:  14 09:54:14  -115.289100c -6.19  -4.11c
iter:  15 09:55:04  -115.289083c -6.55  -4.29c
iter:  16 09:55:45  -115.289090c -7.11  -4.31c
iter:  17 09:56:30  -115.289051c -7.15  -4.32c
iter:  18 09:57:19  -115.289044c -7.27  -4.62c
iter:  19 09:58:06  -115.289043c -7.74c -4.76c

Converged after 19 iterations.

Dipole moment: (-1.796149, 1.766820, -0.011938) |e|*Ang

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

Kinetic:       -198.308326
Potential:      +27.006091
External:        +0.000000
XC:             +60.069795
Entropy (-ST):   -2.237116
Local:           -2.938045
--------------------------
Free energy:   -116.407601
Extrapolated:  -115.289043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49927    1.33032
  0   299     -0.47604    1.22320
  0   300     -0.44625    1.07790
  0   301     -0.42820    0.98781

  1   298     -0.43420    1.01782
  1   299     -0.41935    0.94366
  1   300     -0.40292    0.86231
  1   301     -0.37996    0.75191


Fermi level: -0.43063

No gap

Forces in eV/Ang:
  0 Pd   -0.00718   -0.00718   -0.02764
  1 Pd    0.00789    0.00167   -0.01839
  2 Pd   -0.02266    0.00821   -0.03815
  3 Pd    0.01428    0.02157    0.04235
  4 Pd   -0.02493    0.01649   -0.03356
  5 Pd    0.01116   -0.00485   -0.00637
  6 Pd    0.00492   -0.01971   -0.03357
  7 Pd   -0.00779    0.00832    0.02897
  8 Au   -0.01151   -0.00224    0.02113
  9 Pd   -0.00450    0.00605    0.00051
 10 Au   -0.00317    0.00563   -0.06339
 11 Pd    0.00486   -0.00060   -0.01490
 12 Pd   -0.01136   -0.00150    0.02016
 13 Pd   -0.00067   -0.02435   -0.02523
 14 Pd   -0.01354   -0.01130    0.05040
 15 Pd    0.01626   -0.00335    0.02399
 16 Pd   -0.01273    0.01835    0.00475
 17 Pd    0.02254   -0.01570   -0.02044
 18 Pd    0.00392   -0.00326    0.00543
 19 Pd    0.00653   -0.00791    0.02216
 20 Pd    0.00696    0.01312    0.01153
 21 Au   -0.01039   -0.00902   -0.04236
 22 Au    0.02153   -0.01203   -0.01787
 23 Pd   -0.01260    0.02723    0.00676
 24 Au    0.02232    0.02955    0.04409
 25 Pd   -0.01238   -0.01795    0.02064
 26 Pd    0.00938    0.01173    0.01869
 27 Au   -0.00023    0.00097    0.04283
 28 Pd   -0.00232    0.01270   -0.02246
 29 Pd    0.00028   -0.00966    0.00702
 30 Pd   -0.00122   -0.00224   -0.02491
 31 Pd   -0.00587    0.01001   -0.01558
 32 Pd    0.02034   -0.00252    0.04223
 33 Pd   -0.00008   -0.01811   -0.02358
 34 Pd    0.02052   -0.00404   -0.03082
 35 Pd   -0.01567   -0.00575   -0.01093
 36 Au    0.01673   -0.01510    0.04248
 37 Pd   -0.02879   -0.00085   -0.00872
 38 Au    0.00752    0.00555    0.01059
 39 Pd   -0.00110    0.00228    0.00776

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.006175   -0.019040   10.018315    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.972300    1.992252   10.013490    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990937    2.001656   11.997823    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.967827   -0.008648   11.992814    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002401    0.000992   14.008448    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.960861    2.024078   14.018649    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998970    2.016469   16.019638    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.970387    0.006666   16.026654    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.016940    0.001240   18.153040    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982821    2.016739   18.001031    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.008527    4.034874    9.913295    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005459    6.031575   10.031715    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989133    6.020624   11.996995    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985375    4.024204   12.004509    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986457    4.010189   13.989461    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.961355    5.996093   13.988284    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001907    6.004499   16.008522    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979388    4.002221   16.012189    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988734    4.010783   17.972905    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.962329    5.997437   18.026043    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986327   -0.039124   10.012482    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.996448    1.983654    9.891971    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.993077    2.024551   11.970775    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.006550   -0.011416   11.993094    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.985602   -0.000385   13.988460    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.015482    2.033305   13.996600    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.989918    2.026541   16.022026    ( 0.0000,  0.0000,  0.0000)
  27 Au     1.008131    0.010829   16.042527    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.968442    0.034099   18.011859    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.001954    2.034060   18.022111    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986264    4.053190    9.999830    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.970752    6.031444   10.039862    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.997942    5.998924   12.003949    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.991446    4.023067   11.983588    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.000457    4.007573   14.021366    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.010915    5.990610   13.989055    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.985366    5.992512   16.050552    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.996178    4.001899   16.011210    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.997222    3.980999   18.149562    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.016585    5.984780   18.035478    ( 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 09:59:20  -115.361813  -3.17
iter:   2 10:00:09  -115.751761  -3.30  -2.77
iter:   3 10:00:56  -115.388543  -3.52  -2.38
iter:   4 10:01:46  -115.297108  -4.38  -2.72
iter:   5 10:02:33  -115.295727c -5.05  -3.45
iter:   6 10:03:16  -115.294442c -5.18  -3.50
iter:   7 10:04:08  -115.294050c -5.51  -3.72
iter:   8 10:04:59  -115.294109c -6.01  -3.83
iter:   9 10:05:45  -115.294448c -5.99  -3.93
iter:  10 10:06:37  -115.294383c -6.30  -3.94
iter:  11 10:07:29  -115.294238c -6.56  -3.94
iter:  12 10:08:14  -115.294188c -6.80  -4.29c
iter:  13 10:09:04  -115.294161c -7.16  -4.42c
iter:  14 10:09:55  -115.294096c -6.89  -4.53c
iter:  15 10:10:43  -115.294086c -7.47c -4.65c

Converged after 15 iterations.

Dipole moment: (-1.672194, 1.140874, -0.011875) |e|*Ang

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

Kinetic:       -199.865545
Potential:      +28.280504
External:        +0.000000
XC:             +60.342334
Entropy (-ST):   -2.235814
Local:           -2.933472
--------------------------
Free energy:   -116.411993
Extrapolated:  -115.294086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50145    1.32806
  0   299     -0.47808    1.22018
  0   300     -0.44779    1.07224
  0   301     -0.43119    0.98939

  1   298     -0.43726    1.01971
  1   299     -0.42157    0.94133
  1   300     -0.40646    0.86655
  1   301     -0.38161    0.74707


Fermi level: -0.43332

No gap

Forces in eV/Ang:
  0 Pd   -0.00221   -0.00526   -0.01000
  1 Pd    0.01508   -0.00435   -0.02204
  2 Pd   -0.00459    0.00406   -0.01053
  3 Pd    0.00175    0.00056    0.01019
  4 Pd   -0.01545    0.00449   -0.02114
  5 Pd    0.00986   -0.00246   -0.01193
  6 Pd   -0.00074    0.00700   -0.01316
  7 Pd    0.00384   -0.00102    0.00766
  8 Au   -0.00712   -0.00002   -0.01096
  9 Pd   -0.00569    0.00571    0.00936
 10 Au   -0.00802    0.00795   -0.03376
 11 Pd    0.00565    0.00626    0.00368
 12 Pd   -0.00014    0.00018    0.01299
 13 Pd   -0.00162   -0.00953   -0.00826
 14 Pd   -0.00864   -0.00645    0.02756
 15 Pd    0.01110    0.00389    0.01928
 16 Pd   -0.00189   -0.00872    0.00244
 17 Pd   -0.00235   -0.00494   -0.00869
 18 Pd    0.00019   -0.00813   -0.00159
 19 Pd    0.00780   -0.00009    0.01655
 20 Pd   -0.00021    0.00593    0.00203
 21 Au   -0.00861   -0.00292   -0.02885
 22 Au   -0.00180    0.00317   -0.00139
 23 Pd    0.00228   -0.00618   -0.00557
 24 Au    0.00563    0.00958    0.05035
 25 Pd   -0.00418    0.00056    0.02072
 26 Pd    0.00071    0.00526    0.01546
 27 Au    0.00104    0.00013    0.01437
 28 Pd    0.00184    0.00341    0.00956
 29 Pd   -0.00139   -0.00454    0.01324
 30 Pd    0.00211   -0.00383   -0.01685
 31 Pd   -0.00683    0.00814   -0.01576
 32 Pd    0.00412    0.00544   -0.00297
 33 Pd    0.00570   -0.00023    0.00176
 34 Pd    0.00822   -0.00941   -0.02607
 35 Pd   -0.00393   -0.00133   -0.00586
 36 Au   -0.00428    0.00096    0.00318
 37 Pd    0.01098   -0.00996    0.00412
 38 Au    0.00650    0.00159   -0.01495
 39 Pd   -0.00362    0.00387    0.02479

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.006230   -0.020437   10.016438    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.973472    1.991500   10.010541    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989134    2.003265   11.994130    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.968400   -0.007989   11.995278    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999898    0.001884   14.005799    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.962181    2.023909   14.016724    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998934    2.015933   16.017900    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.969874    0.006401   16.028372    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.016334    0.001269   18.156278    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981423    2.018184   18.001957    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.007792    4.036584    9.905157    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006449    6.032697   10.032486    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989053    6.019730   11.998180    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984242    4.022573   12.002479    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985143    4.009126   13.992662    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.963001    5.996258   13.991041    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001361    6.004818   16.008999    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980415    4.001441   16.010910    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988937    4.009619   17.971777    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.962534    5.996310   18.028920    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986159   -0.039009   10.013522    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.995566    1.982719    9.884611    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.994370    2.024708   11.969043    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.006339   -0.010479   11.992446    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.987110    0.001348   13.995643    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.014727    2.032860   13.998748    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.990349    2.028135   16.024119    ( 0.0000,  0.0000,  0.0000)
  27 Au     1.008907    0.010320   16.045813    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.967764    0.035784   18.011992    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.002745    2.034084   18.024104    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986297    4.053737    9.996823    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.969663    6.032954   10.038395    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.998692    5.999413   12.005514    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.993015    4.021544   11.981085    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.001890    4.006175   14.017959    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.009977    5.990658   13.988817    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.985505    5.991791   16.052862    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.996057    4.000880   16.011791    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.998079    3.980742   18.151945    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.017145    5.984385   18.038865    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:11:52  -115.399455  -3.64
iter:   2 10:12:40  -117.415764  -2.84  -2.67
iter:   3 10:13:26  -115.333520  -3.23  -2.06
iter:   4 10:14:17  -115.297811  -4.19  -2.99
iter:   5 10:15:06  -115.296616c -4.99  -3.62
iter:   6 10:15:53  -115.295841c -5.53  -3.69
iter:   7 10:16:45  -115.295571c -5.89  -3.94
iter:   8 10:17:35  -115.295507c -6.35  -4.04c
iter:   9 10:18:18  -115.295577c -6.48  -4.17c
iter:  10 10:19:10  -115.295594c -6.72  -4.33c
iter:  11 10:20:02  -115.295577c -7.13  -4.25c
iter:  12 10:20:48  -115.295537c -7.42c -4.56c

Converged after 12 iterations.

Dipole moment: (-1.618920, 0.964077, -0.010858) |e|*Ang

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

Kinetic:       -201.060762
Potential:      +29.293845
External:        +0.000000
XC:             +60.530215
Entropy (-ST):   -2.235644
Local:           -2.941013
--------------------------
Free energy:   -116.413359
Extrapolated:  -115.295537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50242    1.32907
  0   299     -0.47885    1.22024
  0   300     -0.44851    1.07208
  0   301     -0.43244    0.99186

  1   298     -0.43864    1.02287
  1   299     -0.42175    0.93847
  1   300     -0.40766    0.86873
  1   301     -0.38192    0.74501


Fermi level: -0.43407

No gap

Forces in eV/Ang:
  0 Pd    0.00018    0.00084    0.00708
  1 Pd   -0.00167    0.00116   -0.00364
  2 Pd   -0.00014    0.00829   -0.01595
  3 Pd    0.00200   -0.00288    0.00832
  4 Pd    0.00448   -0.00317   -0.00055
  5 Pd   -0.00475   -0.00257   -0.00681
  6 Pd    0.00853   -0.00517   -0.00208
  7 Pd   -0.01367    0.00042    0.00692
  8 Au    0.00444   -0.00187   -0.02377
  9 Pd   -0.00447    0.00032    0.00308
 10 Au   -0.00405    0.00404    0.00254
 11 Pd   -0.00278   -0.00100    0.01431
 12 Pd    0.00596   -0.01112    0.00165
 13 Pd   -0.01317    0.00507   -0.00604
 14 Pd    0.00621    0.00496   -0.00812
 15 Pd   -0.00195   -0.00011   -0.00454
 16 Pd    0.00439   -0.00155    0.00194
 17 Pd   -0.00017    0.00172   -0.00358
 18 Pd    0.00272   -0.00059   -0.00072
 19 Pd    0.00055    0.00198    0.00044
 20 Pd   -0.00217    0.00243    0.00238
 21 Au    0.00221    0.00247   -0.00494
 22 Au   -0.00090   -0.00488    0.00053
 23 Pd   -0.00112   -0.00193   -0.00444
 24 Au   -0.00484   -0.00207   -0.00466
 25 Pd    0.00362    0.00165   -0.00275
 26 Pd   -0.00787    0.00927    0.01694
 27 Au    0.01173   -0.00496    0.01060
 28 Pd   -0.00453    0.00030    0.01193
 29 Pd    0.00055   -0.00166    0.01051
 30 Pd    0.00330   -0.00010    0.00012
 31 Pd    0.00141   -0.00144   -0.00291
 32 Pd   -0.00436    0.00590    0.00243
 33 Pd    0.01292    0.00392   -0.00948
 34 Pd   -0.00229    0.00709   -0.00341
 35 Pd    0.00152   -0.00490   -0.00317
 36 Au   -0.00232   -0.01141    0.00103
 37 Pd    0.00218    0.00657    0.00683
 38 Au    0.00164    0.00209   -0.02121
 39 Pd   -0.00087   -0.00075    0.01202

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.885    23.884   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     95.576    95.576   1.6% ||
Hamiltonian:                                13.808     0.099   0.0% |
 Atomic:                                     2.062     1.200   0.0% |
  XC Correction:                             0.862     0.862   0.0% |
 Calculate atomic Hamiltonians:              7.237     7.237   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 4.336     4.336   0.1% |
LCAO initialization:                        77.129     0.383   0.0% |
 LCAO eigensolver:                          13.156     0.003   0.0% |
  Calculate projections:                     0.056     0.056   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.487     0.487   0.0% |
  Potential matrix:                         12.505    12.505   0.2% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                              62.152    62.152   1.0% |
 Set positions (LCAO WFS):                   1.438     0.325   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.784     0.784   0.0% |
  ST tci:                                    0.251     0.251   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.509     0.509   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                5890.756    56.140   0.9% |
 Davidson:                                5078.882   956.678  15.6% |-----|
  Apply H:                                 512.765   501.962   8.2% |--|
   HMM T:                                   10.803    10.803   0.2% |
  Subspace diag:                           891.881     0.040   0.0% |
   calc_h_matrix:                          664.937   148.474   2.4% ||
    Apply H:                               516.463   504.509   8.2% |--|
     HMM T:                                 11.954    11.954   0.2% |
   diagonalize:                             24.251    24.251   0.4% |
   rotate_psi:                             202.653   202.653   3.3% ||
  calc. matrices:                         1926.987   911.933  14.8% |-----|
   Apply H:                               1015.054   993.729  16.2% |-----|
    HMM T:                                  21.325    21.325   0.3% |
  diagonalize:                             426.992   426.992   6.9% |--|
  rotate_psi:                              363.580   363.580   5.9% |-|
 Density:                                  473.316     0.007   0.0% |
  Atomic density matrices:                   1.272     1.272   0.0% |
  Mix:                                     183.410   183.410   3.0% ||
  Multipole moments:                         0.098     0.098   0.0% |
  Pseudo density:                          288.529   288.523   4.7% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              259.556     1.619   0.0% |
  Atomic:                                   39.303    21.543   0.4% |
   XC Correction:                           17.759    17.759   0.3% |
  Calculate atomic Hamiltonians:           138.402   138.402   2.3% ||
  Communicate:                               0.170     0.170   0.0% |
  Poisson:                                   1.070     1.070   0.0% |
  XC 3D grid:                               78.992    78.992   1.3% ||
 Orthonormalize:                            22.862     0.004   0.0% |
  calc_s_matrix:                             4.741     4.741   0.1% |
  inverse-cholesky:                          0.447     0.447   0.0% |
  projections:                              11.804    11.804   0.2% |
  rotate_psi_s:                              5.866     5.866   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      43.408    43.408   0.7% |
-------------------------------------------------------------------
Total:                                              6145.111 100.0%

Memory usage: 1012.95 MiB
Date: Mon Mar 27 10:21:02 2023
