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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 09:01:57 2023
Arch:   x86_64
Pid:    4211
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: 183.97 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        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    AuPd      PdAu      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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 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 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 Au     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 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 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 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 Au     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 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:04:15  -149.790575
iter:   2 09:04:55  -141.031878  -1.27  -1.20
iter:   3 09:05:38  -151.352281  -1.44  -1.26
iter:   4 09:06:18  -135.263657  -1.43  -1.22
iter:   5 09:06:59  -126.756215  -0.60  -1.32
iter:   6 09:07:41  -121.231518  -1.63  -1.68
iter:   7 09:08:23  -117.593719  -2.03  -1.79
iter:   8 09:09:03  -116.135677  -1.92  -1.85
iter:   9 09:09:43  -116.967757  -2.35  -2.00
iter:  10 09:10:25  -115.741638  -2.67  -2.02
iter:  11 09:11:07  -115.582044  -3.01  -2.18
iter:  12 09:11:49  -115.371112  -2.80  -2.24
iter:  13 09:12:31  -115.297373c -3.22  -2.37
iter:  14 09:13:12  -115.336277c -3.38  -2.47
iter:  15 09:13:52  -115.229412c -3.66  -2.54
iter:  16 09:14:32  -115.205410c -3.70  -2.77
iter:  17 09:15:12  -115.205823c -3.95  -3.09
iter:  18 09:15:53  -115.202342c -4.75  -3.17
iter:  19 09:16:34  -115.202350c -5.28  -3.30
iter:  20 09:17:18  -115.201745c -5.28  -3.32
iter:  21 09:17:59  -115.200072c -5.30  -3.39
iter:  22 09:18:40  -115.200332c -6.04  -3.57
iter:  23 09:19:22  -115.200160c -5.65  -3.60
iter:  24 09:20:02  -115.200569c -5.60  -3.80
iter:  25 09:20:45  -115.200362c -6.38  -3.94
iter:  26 09:21:27  -115.200388c -6.27  -4.01c
iter:  27 09:22:10  -115.200416c -6.69  -4.20c
iter:  28 09:22:50  -115.200152c -6.84  -4.15c
iter:  29 09:23:31  -115.200073c -6.91  -4.34c
iter:  30 09:24:13  -115.200055c -7.38  -4.46c
iter:  31 09:24:57  -115.200062c -7.68c -4.52c

Converged after 31 iterations.

Dipole moment: (-3.459167, 0.140340, 0.048043) |e|*Ang

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

Kinetic:       -185.908490
Potential:      +16.529399
External:        +0.000000
XC:             +58.205159
Entropy (-ST):   -2.230687
Local:           -2.910786
--------------------------
Free energy:   -116.315405
Extrapolated:  -115.200062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51009    1.40514
  0   299     -0.50543    1.38549
  0   300     -0.47912    1.26821
  0   301     -0.42089    0.98380

  1   298     -0.45030    1.13007
  1   299     -0.43942    1.07627
  1   300     -0.36630    0.71864
  1   301     -0.36259    0.70161


Fermi level: -0.42414

No gap

Forces in eV/Ang:
  0 Pd   -0.00277    0.12618    0.11141
  1 Pd   -0.09602   -0.08994    0.11362
  2 Pd   -0.00515   -0.26748   -0.04566
  3 Pd   -0.04805    0.11891    0.09741
  4 Pd    0.13135    0.26117    0.13033
  5 Pd    0.13109   -0.13073    0.03557
  6 Pd    0.11862   -0.22570    0.20395
  7 Pd   -0.17039   -0.00948   -0.06515
  8 Pd   -0.00691    0.00343   -0.22243
  9 Pd   -0.08885    0.10315   -0.21132
 10 Au   -0.00288   -0.18189   -0.49482
 11 Pd    0.03138    0.07719   -0.02456
 12 Au    0.16202    0.37432   -0.28528
 13 Pd    0.22830   -0.11475    0.07243
 14 Au    0.36086   -0.35645    0.02649
 15 Pd    0.27854    0.13452    0.17589
 16 Pd    0.24160    0.23669    0.36576
 17 Pd    0.09754    0.00775    0.20134
 18 Pd    0.12859   -0.00497   -0.06751
 19 Pd   -0.08145   -0.09719   -0.18823
 20 Au    0.00735   -0.00404   -0.29284
 21 Pd    0.09106   -0.08924    0.09442
 22 Pd    0.00908   -0.00224    0.22227
 23 Pd    0.05147    0.23998   -0.05613
 24 Pd   -0.12953    0.13201   -0.00452
 25 Pd   -0.13701   -0.27788   -0.11151
 26 Pd   -0.11239    0.03710   -0.06957
 27 Pd    0.17786    0.11197    0.07943
 28 Au    0.00984   -0.00416    0.31006
 29 Pd    0.07649   -0.03020   -0.06354
 30 Au    0.00141    0.01066   -0.31687
 31 Pd   -0.03834    0.08428   -0.05127
 32 Pd   -0.11567   -0.00241    0.08839
 33 Pd   -0.24080   -0.23978   -0.08525
 34 Pd   -0.26029   -0.12598   -0.10233
 35 Au   -0.36016    0.35674    0.01862
 36 Pd   -0.23317   -0.04077    0.08739
 37 Au   -0.14891   -0.15899    0.48419
 38 Pd   -0.12225   -0.00035   -0.08913
 39 Pd    0.07781    0.03801   -0.04334

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987932    0.012618   10.011141    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984055    1.996453   10.011362    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987694    1.978699   12.000881    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.988852    0.011891   12.015188    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001345    0.026117   14.023928    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006765    1.992374   14.014452    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000071    1.982877   16.036737    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.976617   -0.000948   16.009827    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987518    0.000343   17.999546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984772    2.015762   18.000658    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987921    3.992706    9.950518    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.996795    6.024062    9.997544    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.004411    6.053774   11.976919    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.016486    3.999420   12.012691    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.024295    3.975249   14.013544    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.021511    6.029794   14.028484    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.012369    6.040011   16.052918    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003411    4.011670   16.036477    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.001068    4.010398   18.015038    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985512    6.006624   18.002967    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.999839   -0.000404    9.970716    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.991868    1.996523   10.009442    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.000012    2.005223   12.027675    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.987909    0.023998   11.999834    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.986151    0.013201   14.010442    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.969061    1.977659   13.999744    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.987865    2.009157   16.009385    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.000547    0.011197   16.024285    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.000088   -0.000416   18.052796    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.990411    2.002428   18.015436    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.999245    4.011961    9.968313    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.978927    6.024770    9.994873    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987537    6.016101   12.014286    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.958682    3.986917   11.996922    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.973075    3.998297   14.000662    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.946746    6.052017   14.012757    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.975787    6.012265   16.025082    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.967871    3.994996   16.064761    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.986878    4.010859   18.012876    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.990543    6.020143   18.017456    ( 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 09:26:12  -122.114011  -1.51
iter:   2 09:26:56  -158.108249  -1.22  -1.81
iter:   3 09:27:37  -119.553038  -1.83  -1.42
iter:   4 09:28:19  -115.792386  -2.24  -1.97
iter:   5 09:29:01  -115.536821  -2.96  -2.42
iter:   6 09:29:42  -115.648034c -2.98  -2.56
iter:   7 09:30:26  -115.439918c -3.61  -2.39
iter:   8 09:31:08  -115.368339c -3.44  -2.65
iter:   9 09:31:51  -115.358495c -3.99  -2.89
iter:  10 09:32:33  -115.353738c -4.67  -3.03
iter:  11 09:33:15  -115.352935c -4.45  -3.13
iter:  12 09:33:57  -115.353306c -4.86  -3.29
iter:  13 09:34:38  -115.351864c -5.37  -3.29
iter:  14 09:35:23  -115.351162c -5.19  -3.45
iter:  15 09:36:04  -115.351901c -5.56  -3.69
iter:  16 09:36:46  -115.351003c -5.26  -3.50
iter:  17 09:37:29  -115.350874c -6.14  -3.92
iter:  18 09:38:10  -115.351033c -6.36  -4.01c
iter:  19 09:38:51  -115.350874c -6.44  -4.04c
iter:  20 09:39:34  -115.350903c -6.62  -4.21c
iter:  21 09:40:18  -115.351008c -6.94  -4.31c
iter:  22 09:40:58  -115.350846c -6.93  -4.19c
iter:  23 09:41:40  -115.350845c -7.11  -4.47c
iter:  24 09:42:23  -115.350830c -7.17  -4.62c
iter:  25 09:43:04  -115.350880c -7.64c -4.75c

Converged after 25 iterations.

Dipole moment: (-4.834454, -4.352690, 0.052728) |e|*Ang

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

Kinetic:       -190.945500
Potential:      +20.855675
External:        +0.000000
XC:             +58.798994
Entropy (-ST):   -2.243499
Local:           -2.938300
--------------------------
Free energy:   -116.472629
Extrapolated:  -115.350880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51177    1.39325
  0   299     -0.50228    1.35239
  0   300     -0.47528    1.22902
  0   301     -0.42545    0.98404

  1   298     -0.44839    1.09840
  1   299     -0.43957    1.05454
  1   300     -0.37874    0.75554
  1   301     -0.37235    0.72571


Fermi level: -0.42865

No gap

Forces in eV/Ang:
  0 Pd    0.01108    0.11132   -0.08011
  1 Pd    0.00323   -0.04755    0.07073
  2 Pd    0.02363    0.05094   -0.01743
  3 Pd    0.11237    0.05364    0.01132
  4 Pd    0.01610   -0.01572    0.04467
  5 Pd    0.05296   -0.06777    0.06181
  6 Pd    0.00537    0.03507    0.02632
  7 Pd    0.08873    0.02976    0.06208
  8 Pd    0.01771    0.02589    0.01644
  9 Pd   -0.00161    0.00634   -0.06854
 10 Au    0.00889   -0.04340   -0.14689
 11 Pd    0.04652    0.01545   -0.03094
 12 Au   -0.04021   -0.16828    0.10253
 13 Pd   -0.03908   -0.00066   -0.10466
 14 Au   -0.13251    0.12134    0.03674
 15 Pd   -0.03488    0.02007    0.03284
 16 Pd   -0.05567   -0.07763   -0.10064
 17 Pd   -0.01292   -0.01998    0.01147
 18 Pd    0.08653   -0.01764    0.00449
 19 Pd    0.00419   -0.00740    0.00107
 20 Au   -0.01642    0.02494   -0.12344
 21 Pd   -0.00106   -0.04648    0.00438
 22 Pd   -0.03318   -0.05127   -0.07437
 23 Pd   -0.07339    0.01588   -0.04859
 24 Pd   -0.06543    0.06354    0.06887
 25 Pd   -0.00799    0.02758    0.09341
 26 Pd   -0.03582   -0.09401    0.02245
 27 Pd   -0.05905    0.02404    0.06332
 28 Au   -0.02430    0.01801    0.12220
 29 Pd    0.00766   -0.08812    0.05413
 30 Au   -0.02138   -0.02220   -0.20396
 31 Pd   -0.02542    0.02051    0.03115
 32 Pd   -0.04052    0.03957   -0.07779
 33 Pd    0.08711    0.04628    0.03844
 34 Pd    0.03889   -0.01506    0.08790
 35 Au    0.13696   -0.12877    0.06896
 36 Pd   -0.00153    0.05870    0.08042
 37 Au    0.08917    0.05299   -0.17033
 38 Pd   -0.11453   -0.01409    0.06543
 39 Pd    0.00834    0.06428   -0.01482

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988924    0.024485   10.005087    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983174    1.990941   10.019313    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989820    1.980132   11.998705    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998674    0.018323   12.017435    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004451    0.027871   14.029669    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.013285    1.984488   14.020616    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.002027    1.983352   16.041683    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982746    0.001693   16.014779    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989074    0.002784   17.998335    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983531    2.017617   17.991709    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988709    3.986448    9.930824    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001492    6.026442    9.994376    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.002677    6.042782   11.982914    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.015671    3.997948   12.003882    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.016452    3.982112   14.017274    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.021702    6.033307   14.033688    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.010179    6.035727   16.048087    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003412    4.009913   16.040015    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.010667    4.008702   18.014624    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984899    6.004743   18.000752    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.998408    0.001858    9.955677    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.992889    1.991120   10.011009    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997049    2.000445   12.023515    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981741    0.028419   11.994642    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.978496    0.020711   14.016769    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.966636    1.976800   14.007030    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.983165    2.000902   16.010611    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.997262    0.014801   16.031129    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.997957    0.001201   18.067931    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.992061    1.993891   18.019671    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.997281    4.010035    9.945518    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.976100    6.027706    9.997128    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.982360    6.019738   12.008164    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.963794    3.988258   11.999436    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.973480    3.995353   14.007550    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.955010    6.044469   14.019376    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.972779    6.017203   16.033608    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.974303    3.997952   16.054929    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.974763    4.009550   18.017844    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.992272    6.026568   18.015550    ( 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 09:44:05  -116.261716  -2.59
iter:   2 09:44:47  -127.397801  -1.94  -2.22
iter:   3 09:45:28  -116.043501  -2.47  -1.73
iter:   4 09:46:09  -115.401400  -3.06  -2.36
iter:   5 09:46:49  -115.390624  -3.87  -2.99
iter:   6 09:47:31  -115.381638c -4.37  -3.05
iter:   7 09:48:11  -115.382314c -4.74  -3.30
iter:   8 09:48:51  -115.378194c -4.89  -3.27
iter:   9 09:49:34  -115.378855c -5.58  -3.58
iter:  10 09:50:16  -115.378080c -5.84  -3.56
iter:  11 09:50:58  -115.378114c -5.55  -3.70
iter:  12 09:51:33  -115.378213c -6.06  -3.87
iter:  13 09:52:27  -115.378065c -6.46  -3.96
iter:  14 09:55:27  -115.377959c -6.18  -3.92
iter:  15 09:56:08  -115.377764c -6.51  -4.14c
iter:  16 09:58:28  -115.377919c -6.58  -4.23c
iter:  17 09:59:15  -115.377789c -6.86  -4.17c
iter:  18 09:59:57  -115.377742c -6.99  -4.41c
iter:  19 10:02:05  -115.377757c -7.59c -4.66c

Converged after 19 iterations.

Dipole moment: (-5.054124, -6.397868, 0.056359) |e|*Ang

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

Kinetic:       -193.306934
Potential:      +22.807534
External:        +0.000000
XC:             +59.171989
Entropy (-ST):   -2.242542
Local:           -2.929074
--------------------------
Free energy:   -116.499028
Extrapolated:  -115.377757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51534    1.39614
  0   299     -0.50434    1.34879
  0   300     -0.47651    1.22123
  0   301     -0.42892    0.98698

  1   298     -0.45042    1.09421
  1   299     -0.44164    1.05055
  1   300     -0.38620    0.77720
  1   301     -0.37630    0.73068


Fermi level: -0.43152

No gap

Forces in eV/Ang:
  0 Pd    0.02066    0.01377   -0.00765
  1 Pd    0.01409   -0.02304    0.01261
  2 Pd    0.00737    0.04814    0.04352
  3 Pd    0.00359   -0.03437   -0.00895
  4 Pd   -0.01568   -0.01439   -0.00457
  5 Pd   -0.04308    0.05301    0.01952
  6 Pd   -0.01100    0.03219   -0.01886
  7 Pd    0.02800   -0.01719    0.07563
  8 Pd    0.03166   -0.00339    0.01686
  9 Pd    0.00708   -0.01291   -0.00286
 10 Au   -0.00200   -0.00416   -0.09226
 11 Pd   -0.01204    0.02082   -0.00615
 12 Au    0.01086   -0.02457   -0.01867
 13 Pd   -0.01468    0.00249   -0.03793
 14 Au    0.02478   -0.01128   -0.00360
 15 Pd   -0.01133   -0.01129    0.00151
 16 Pd   -0.00923   -0.00821   -0.02953
 17 Pd   -0.00673   -0.00457   -0.05422
 18 Pd    0.02230   -0.00510    0.01253
 19 Pd   -0.01621    0.01604    0.01668
 20 Au   -0.01131    0.01606   -0.10950
 21 Pd   -0.01963    0.00199   -0.00592
 22 Pd    0.01484    0.03596   -0.06424
 23 Pd   -0.02464   -0.04028    0.02695
 24 Pd    0.05374   -0.05266    0.03176
 25 Pd    0.00851   -0.00007    0.03367
 26 Pd    0.03453   -0.01194    0.07478
 27 Pd   -0.04821   -0.00760    0.01825
 28 Au   -0.02767    0.01292    0.10960
 29 Pd   -0.00795   -0.00425    0.01851
 30 Au    0.01283   -0.03013   -0.10918
 31 Pd    0.00188    0.00281    0.03387
 32 Pd    0.00804   -0.00200   -0.01599
 33 Pd   -0.00442    0.00891   -0.03635
 34 Pd    0.00207    0.01473    0.02245
 35 Au   -0.01659    0.03094   -0.00036
 36 Pd    0.03434    0.03179    0.04281
 37 Au   -0.02268   -0.01582    0.03132
 38 Pd   -0.01750   -0.02323    0.01211
 39 Pd    0.00934    0.01562   -0.01732

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991803    0.030809   10.002285    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984308    1.985877   10.024048    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991475    1.985778   12.003118    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002518    0.016774   12.017427    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004027    0.027486   14.031552    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.010736    1.987761   14.025330    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.001724    1.986820   16.041739    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.987897    0.000513   16.025637    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993492    0.003259   17.999328    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983697    2.017000   17.987530    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988740    3.983164    9.911017    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001800    6.030070    9.992411    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.003843    6.036878   11.981975    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.014232    3.997395   11.996269    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.017687    3.982188   14.018254    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.021179    6.033575   14.036252    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.008949    6.033852   16.043773    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.002867    4.008742   16.035227    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.017225    4.007451   18.015816    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.982460    6.005752   18.001458    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.996527    0.004628    9.936015    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.991114    1.989161   10.011118    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997823    2.003119   12.014785    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.976647    0.025766   11.995909    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.981944    0.017349   14.022925    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.966413    1.975689   14.013460    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.985376    1.996569   16.020009    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.990682    0.015490   16.036058    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.993829    0.003354   18.087690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.991900    1.990207   18.023282    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.998148    4.005683    9.923029    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.975202    6.029350   10.001942    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.981147    6.020797   12.004251    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.964409    3.989149   11.995649    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.973137    3.995736   14.012490    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.954932    6.046553   14.021772    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.975233    6.022760   16.042172    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.973422    3.996628   16.056600    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.967903    4.006232   18.020863    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.994260    6.030905   18.012620    ( 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 10:03:09  -115.886467  -2.82
iter:   2 10:03:51  -122.546562  -2.20  -2.33
iter:   3 10:04:33  -115.677072  -2.65  -1.84
iter:   4 10:05:16  -115.405196  -3.40  -2.56
iter:   5 10:05:59  -115.399817c -4.11  -3.12
iter:   6 10:06:40  -115.393179c -4.61  -3.13
iter:   7 10:07:23  -115.391354c -5.12  -3.42
iter:   8 10:08:05  -115.390462c -5.17  -3.52
iter:   9 10:08:46  -115.390708c -5.77  -3.68
iter:  10 10:09:27  -115.390173c -5.87  -3.73
iter:  11 10:10:09  -115.390264c -5.93  -3.88
iter:  12 10:10:51  -115.390154c -6.43  -4.05c
iter:  13 10:11:33  -115.390060c -6.64  -4.20c
iter:  14 10:12:15  -115.389954c -6.67  -4.02c
iter:  15 10:12:57  -115.389906c -6.65  -4.37c
iter:  16 10:13:38  -115.389986c -7.12  -4.59c
iter:  17 10:14:19  -115.389956c -7.64c -4.57c

Converged after 17 iterations.

Dipole moment: (-5.234524, -6.528991, 0.059742) |e|*Ang

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

Kinetic:       -195.615042
Potential:      +24.698402
External:        +0.000000
XC:             +59.572810
Entropy (-ST):   -2.241169
Local:           -2.925541
--------------------------
Free energy:   -116.510540
Extrapolated:  -115.389956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52050    1.40109
  0   299     -0.50703    1.34308
  0   300     -0.47973    1.21757
  0   301     -0.43333    0.98910

  1   298     -0.45457    1.09503
  1   299     -0.44469    1.04589
  1   300     -0.39246    0.78802
  1   301     -0.38069    0.73258


Fermi level: -0.43551

No gap

Forces in eV/Ang:
  0 Pd    0.00027   -0.01344    0.02536
  1 Pd   -0.00007   -0.00247   -0.02079
  2 Pd   -0.01817    0.00755    0.00971
  3 Pd   -0.00429   -0.02138    0.00873
  4 Pd   -0.00268   -0.00784   -0.00535
  5 Pd    0.01567   -0.00002   -0.00723
  6 Pd   -0.02098   -0.01118   -0.00627
  7 Pd   -0.00442   -0.00966    0.00640
  8 Pd    0.00866   -0.00423    0.00872
  9 Pd   -0.00318   -0.00040    0.02971
 10 Au   -0.00336    0.00333   -0.03791
 11 Pd   -0.01309    0.00531   -0.01355
 12 Au    0.00810    0.01409   -0.03889
 13 Pd    0.01899    0.01452   -0.02407
 14 Au   -0.00326    0.00357   -0.02142
 15 Pd    0.01246   -0.00424   -0.00818
 16 Pd   -0.00352    0.01123    0.00155
 17 Pd    0.01875    0.01928   -0.01541
 18 Pd   -0.00564    0.00296    0.00646
 19 Pd   -0.01363   -0.00445    0.01951
 20 Au    0.00446   -0.00340   -0.05795
 21 Pd    0.00380   -0.00097   -0.00748
 22 Pd    0.01221    0.01798    0.00194
 23 Pd    0.00394   -0.00819    0.00482
 24 Pd    0.00197   -0.00141   -0.00685
 25 Pd   -0.00596    0.00495   -0.01298
 26 Pd    0.01859    0.00505    0.03488
 27 Pd    0.00083   -0.00510    0.02612
 28 Au   -0.00741   -0.00175    0.09233
 29 Pd    0.00526    0.01274    0.02053
 30 Au    0.00553    0.00067   -0.04511
 31 Pd    0.00575    0.00357    0.00802
 32 Pd    0.00599   -0.02611   -0.01905
 33 Pd   -0.01995    0.00328   -0.02780
 34 Pd    0.00508    0.01228   -0.01385
 35 Au   -0.02060   -0.00153   -0.01755
 36 Pd    0.01510   -0.00686    0.03006
 37 Au   -0.02785   -0.00390    0.05813
 38 Pd    0.00399   -0.00425    0.00464
 39 Pd    0.00956   -0.00345    0.00087

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992983    0.033402   10.003811    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984468    1.982714   10.024242    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989818    1.988961   12.005499    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005180    0.014529   12.019174    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004168    0.026630   14.032601    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.013558    1.987159   14.027099    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999010    1.986388   16.041909    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990177   -0.000722   16.031108    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996503    0.003308   18.000628    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983017    2.017144   17.988587    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988427    3.981251    9.894917    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000985    6.032524    9.989145    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005060    6.034776   11.977234    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.016384    3.998997   11.988486    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.016040    3.984102   14.016247    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.022899    6.033799   14.037009    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.007621    6.034018   16.041650    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005424    4.010793   16.032206    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.020553    4.007120   18.017042    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.979552    6.005027   18.004026    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.996267    0.005504    9.918057    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.991315    1.987247   10.010410    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999229    2.005598   12.011403    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.974290    0.024675   11.995929    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.981736    0.017638   14.025246    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.964951    1.975823   14.015164    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.987794    1.994184   16.028360    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.988011    0.015740   16.042882    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.990973    0.004136   18.110688    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.992967    1.989077   18.028303    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.998823    4.003969    9.904396    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.975149    6.031025   10.005129    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.980527    6.018112   11.998960    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.962742    3.990155   11.990900    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.973806    3.997008   14.013503    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.953582    6.045493   14.021386    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.977556    6.024590   16.051097    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.970413    3.996222   16.063600    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.963715    4.004266   18.023536    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.996663    6.033155   18.011392    ( 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 10:15:22  -115.730544  -2.99
iter:   2 10:16:05  -119.114571  -2.49  -2.43
iter:   3 10:16:47  -115.597677  -2.80  -1.97
iter:   4 10:17:29  -115.405602  -3.69  -2.62
iter:   5 10:18:12  -115.400070c -4.35  -3.24
iter:   6 10:18:54  -115.396508c -4.91  -3.29
iter:   7 10:19:37  -115.395377c -5.25  -3.57
iter:   8 10:20:20  -115.395114c -5.61  -3.70
iter:   9 10:21:03  -115.395012c -5.93  -3.80
iter:  10 10:21:44  -115.395403c -6.15  -3.82
iter:  11 10:22:26  -115.395076c -6.20  -3.93
iter:  12 10:23:09  -115.394989c -6.64  -4.16c
iter:  13 10:23:50  -115.394918c -6.89  -4.30c
iter:  14 10:24:32  -115.394853c -6.69  -4.34c
iter:  15 10:25:16  -115.394874c -7.24  -4.61c
iter:  16 10:25:59  -115.394825c -7.66c -4.69c

Converged after 16 iterations.

Dipole moment: (-5.347092, -6.495637, 0.061348) |e|*Ang

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

Kinetic:       -198.164799
Potential:      +26.825613
External:        +0.000000
XC:             +60.005582
Entropy (-ST):   -2.240649
Local:           -2.940896
--------------------------
Free energy:   -116.515150
Extrapolated:  -115.394825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52374    1.40006
  0   299     -0.50914    1.33701
  0   300     -0.48235    1.21342
  0   301     -0.43697    0.98985

  1   298     -0.45838    1.09659
  1   299     -0.44735    1.04175
  1   300     -0.39755    0.79568
  1   301     -0.38393    0.73139


Fermi level: -0.43900

No gap

Forces in eV/Ang:
  0 Pd   -0.00470   -0.01707    0.02666
  1 Pd   -0.00135    0.00535   -0.01638
  2 Pd   -0.00085   -0.00054   -0.00590
  3 Pd    0.00142   -0.00221   -0.00878
  4 Pd   -0.00560   -0.00593   -0.01384
  5 Pd    0.00062    0.01363   -0.01597
  6 Pd   -0.00185    0.00164   -0.01633
  7 Pd    0.00213   -0.00293   -0.00772
  8 Pd    0.00124   -0.00498    0.01341
  9 Pd   -0.00859    0.00266    0.02865
 10 Au   -0.00228    0.00432    0.01124
 11 Pd   -0.00412    0.00081   -0.01797
 12 Au    0.00568    0.01428   -0.01824
 13 Pd    0.01037   -0.00046   -0.00793
 14 Au    0.00750   -0.00958   -0.01020
 15 Pd    0.01320   -0.00422   -0.01536
 16 Pd    0.00257    0.00625    0.00447
 17 Pd   -0.00108    0.00199   -0.00787
 18 Pd   -0.01398    0.00385    0.00214
 19 Pd   -0.00685   -0.00378    0.01976
 20 Au    0.00712   -0.00761    0.00584
 21 Pd    0.00360    0.00093   -0.00681
 22 Pd    0.00234    0.00130   -0.00516
 23 Pd   -0.00339   -0.00072   -0.00042
 24 Pd    0.01101   -0.00789   -0.01371
 25 Pd   -0.00728    0.00847   -0.01442
 26 Pd    0.00327   -0.00359    0.01110
 27 Pd   -0.00464   -0.00915    0.00386
 28 Au    0.00053   -0.00993    0.04184
 29 Pd    0.00618    0.01121    0.02660
 30 Au    0.00337    0.00653    0.00346
 31 Pd    0.00112    0.00161   -0.01454
 32 Pd    0.00757   -0.00732   -0.02158
 33 Pd   -0.01732   -0.00276   -0.03030
 34 Pd    0.00668    0.00125   -0.01704
 35 Au   -0.02363    0.00736   -0.01278
 36 Pd    0.00389    0.01007    0.00781
 37 Au   -0.00515   -0.00440    0.01958
 38 Pd    0.00893    0.00490    0.01836
 39 Pd    0.00522   -0.00493    0.02834

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.444    15.444   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     69.436    69.436   1.4% ||
Hamiltonian:                                12.036     0.076   0.0% |
 Atomic:                                     2.605     1.820   0.0% |
  XC Correction:                             0.785     0.785   0.0% |
 Calculate atomic Hamiltonians:              5.948     5.948   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 3.343     3.343   0.1% |
LCAO initialization:                        79.935     0.565   0.0% |
 LCAO eigensolver:                           9.384     0.002   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.064     0.064   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.390     0.390   0.0% |
  Potential matrix:                          8.831     8.831   0.2% |
  Sum over cells:                            0.060     0.060   0.0% |
 LCAO to grid:                              67.849    67.849   1.3% ||
 Set positions (LCAO WFS):                   2.137     0.408   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.215     1.215   0.0% |
  ST tci:                                    0.359     0.359   0.0% |
  mktci:                                     0.152     0.152   0.0% |
PWDescriptor:                                0.677     0.677   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                4845.774   603.511  11.9% |----|
 Davidson:                                3664.944   736.923  14.6% |-----|
  Apply H:                                 358.657   349.783   6.9% |--|
   HMM T:                                    8.874     8.874   0.2% |
  Subspace diag:                           637.977     0.029   0.0% |
   calc_h_matrix:                          469.467    99.412   2.0% ||
    Apply H:                               370.055   360.757   7.1% |--|
     HMM T:                                  9.298     9.298   0.2% |
   diagonalize:                             12.535    12.535   0.2% |
   rotate_psi:                             155.947   155.947   3.1% ||
  calc. matrices:                         1337.211   608.341  12.0% |----|
   Apply H:                                728.870   710.667  14.1% |-----|
    HMM T:                                  18.203    18.203   0.4% |
  diagonalize:                             293.643   293.643   5.8% |-|
  rotate_psi:                              300.533   300.533   5.9% |-|
 Density:                                  342.418     0.006   0.0% |
  Atomic density matrices:                   1.251     1.251   0.0% |
  Mix:                                     135.213   135.213   2.7% ||
  Multipole moments:                         0.083     0.083   0.0% |
  Pseudo density:                          205.865   205.859   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              219.097     1.101   0.0% |
  Atomic:                                   54.998    40.276   0.8% |
   XC Correction:                           14.722    14.722   0.3% |
  Calculate atomic Hamiltonians:           106.284   106.284   2.1% ||
  Communicate:                               0.192     0.192   0.0% |
  Poisson:                                   0.752     0.752   0.0% |
  XC 3D grid:                               55.771    55.771   1.1% |
 Orthonormalize:                            15.804     0.002   0.0% |
  calc_s_matrix:                             2.183     2.183   0.0% |
  inverse-cholesky:                          0.577     0.577   0.0% |
  projections:                               9.320     9.320   0.2% |
  rotate_psi_s:                              3.722     3.722   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.499    32.499   0.6% |
-------------------------------------------------------------------
Total:                                              5055.834 100.0%

Memory usage: 1009.93 MiB
Date: Mon Mar 27 10:26:12 2023
