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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 09:23:55 2023
Arch:   x86_64
Pid:    4400
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: 182.54 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  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    AuPd      Au   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdPd      Au   |  
 |   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 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     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 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 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 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:25:53  -147.568467
iter:   2 09:26:34  -142.647826  -1.31  -1.21
iter:   3 09:27:15  -154.999137  -1.43  -1.25
iter:   4 09:27:56  -132.063760  -1.43  -1.20
iter:   5 09:28:38  -123.865225  -0.67  -1.33
iter:   6 09:29:19  -119.223336  -1.72  -1.68
iter:   7 09:30:00  -116.668367  -2.19  -1.77
iter:   8 09:30:42  -115.073997  -1.81  -1.85
iter:   9 09:31:23  -116.705302  -2.53  -2.02
iter:  10 09:32:04  -114.752338  -2.58  -1.94
iter:  11 09:32:46  -114.881131  -3.23  -2.13
iter:  12 09:33:26  -114.539710  -2.80  -2.13
iter:  13 09:34:07  -114.465767  -3.16  -2.30
iter:  14 09:34:49  -114.415900c -3.39  -2.35
iter:  15 09:35:31  -114.319207c -3.30  -2.44
iter:  16 09:36:12  -114.273686c -3.51  -2.63
iter:  17 09:36:53  -114.286138c -3.76  -2.89
iter:  18 09:37:34  -114.259945c -4.35  -2.88
iter:  19 09:38:15  -114.257107c -4.57  -3.12
iter:  20 09:38:56  -114.258459c -5.25  -3.24
iter:  21 09:39:38  -114.254547c -4.99  -3.24
iter:  22 09:40:20  -114.254662c -5.33  -3.47
iter:  23 09:41:00  -114.254449c -5.63  -3.59
iter:  24 09:41:42  -114.254841c -5.62  -3.78
iter:  25 09:42:23  -114.254494c -6.54  -3.84
iter:  26 09:43:04  -114.254422c -6.32  -3.93
iter:  27 09:43:44  -114.255078c -6.65  -3.97
iter:  28 09:44:25  -114.254478c -6.45  -3.86
iter:  29 09:45:06  -114.254586c -6.67  -4.19c
iter:  30 09:45:47  -114.254663c -6.83  -4.29c
iter:  31 09:46:26  -114.254642c -7.14  -4.36c
iter:  32 09:47:06  -114.254542c -7.45c -4.47c

Converged after 32 iterations.

Dipole moment: (-2.594997, -0.025621, 0.040295) |e|*Ang

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

Kinetic:       -176.346432
Potential:       +9.536810
External:        +0.000000
XC:             +56.596405
Entropy (-ST):   -2.180711
Local:           -2.950969
--------------------------
Free energy:   -115.344897
Extrapolated:  -114.254542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47460    1.38905
  0   299     -0.44110    1.23851
  0   300     -0.39684    1.02190
  0   301     -0.38719    0.97367

  1   298     -0.41556    1.11499
  1   299     -0.41354    1.10503
  1   300     -0.38061    0.94083
  1   301     -0.37707    0.92320


Fermi level: -0.39246

No gap

Forces in eV/Ang:
  0 Pd    0.06589   -0.06555    0.18127
  1 Pd   -0.19743   -0.06590    0.04388
  2 Pd    0.29889   -0.25610   -0.07280
  3 Pd   -0.24799   -0.01943   -0.31480
  4 Pd   -0.14252    0.14281   -0.02239
  5 Pd   -0.27407   -0.13504    0.15606
  6 Pd    0.00857   -0.11381    0.23236
  7 Pd   -0.11021    0.10692    0.34558
  8 Pd   -0.00810    0.00851   -0.21398
  9 Pd   -0.00223    0.00448   -0.23161
 10 Pd    0.19965    0.06451    0.03595
 11 Pd   -0.07689    0.07723    0.15163
 12 Pd    0.01985    0.24841   -0.31480
 13 Pd   -0.28745    0.01211   -0.34984
 14 Au    0.00052   -0.18154    0.18683
 15 Au   -0.18340    0.18339   -0.01156
 16 Pd   -0.10664    0.11049    0.34558
 17 Pd    0.00118   -0.10181    0.48564
 18 Pd   -0.00334   -0.00735   -0.19067
 19 Pd    0.00895   -0.00854   -0.20090
 20 Pd   -0.06417   -0.19928    0.03596
 21 Au    0.29477   -0.29478   -0.68410
 22 Au   -0.41023   -0.40168   -0.10704
 23 Pd    0.25653   -0.29843   -0.07279
 24 Au    0.18153   -0.00054    0.18684
 25 Pd    0.25588   -0.25561    0.30781
 26 Pd   -0.00560    0.00186    0.39231
 27 Pd    0.11409   -0.00829    0.23237
 28 Pd    0.00777    0.00376   -0.19067
 29 Pd    0.00628   -0.00587   -0.26223
 30 Au   -0.29609    0.29608   -0.70053
 31 Pd    0.06624    0.19779    0.04387
 32 Pd   -0.01168    0.28789   -0.34984
 33 Au    0.40167    0.41021   -0.10704
 34 Au    0.01838   -0.01839    0.38995
 35 Pd    0.13533    0.27434    0.15606
 36 Pd    0.10209   -0.00090    0.48564
 37 Pd   -0.00158    0.00588    0.39230
 38 Pd    0.00100   -0.00058   -0.17972
 39 Pd   -0.00407    0.00264   -0.23161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.994798   -0.006555   10.018127    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.973913    1.998857   10.004388    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.018098    1.979838   11.998168    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.968858   -0.001943   11.973967    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973957    0.014281   14.008656    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.966249    1.991943   14.026501    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989066    1.994066   16.039578    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982636    0.010692   16.050900    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987399    0.000851   18.000392    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993434    2.005896   17.998629    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008174    4.017346   10.003595    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985968    6.024065   10.015163    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990195    6.041183   11.973968    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.964912    4.012106   11.970464    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988261    3.992741   14.029578    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.975316    6.034682   14.009739    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977545    6.027391   16.050900    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993774    4.000713   16.064906    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987875    4.010160   18.002723    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994552    6.015488   18.001700    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.992687   -0.019928   10.003596    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.012239    1.975969    9.931590    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.958081    1.965279   11.994743    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.008415   -0.029843   11.998168    ( 0.0000,  0.0000,  0.0000)
  24 Au     7.017257   -0.000054   14.029578    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.008350    1.979887   14.041676    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998544    2.005633   16.055573    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.994171   -0.000829   16.039579    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999881    0.000376   18.002722    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983390    2.004860   17.995566    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.969495    4.040502    9.929947    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.989385    6.036122   10.004387    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.997936    6.045131   11.970463    ( 0.0000,  0.0000,  0.0000)
  33 Au     1.022928    4.051916   11.994743    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.000942    4.009056   14.049890    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996295    6.043776   14.026501    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.009313    6.016252   16.064906    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982603    4.011483   16.055573    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999204    4.010837   18.003818    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982354    6.016607   17.998628    ( 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 09:48:08  -142.277829  -1.08
iter:   2 09:48:46  -270.934909  -0.29  -1.48
iter:   3 09:49:28  -127.751798  -1.19  -1.08
iter:   4 09:50:09  -116.440189  -1.69  -1.79
iter:   5 09:50:51  -115.372340  -2.46  -2.11
iter:   6 09:52:27  -115.691962  -2.55  -2.21
iter:   7 09:55:26  -114.811835  -3.03  -2.13
iter:   8 09:56:07  -114.592550  -3.06  -2.40
iter:   9 09:58:12  -114.553576c -3.55  -2.65
iter:  10 09:58:51  -114.545303c -3.89  -2.80
iter:  11 09:59:31  -114.539527c -4.60  -2.94
iter:  12 10:00:09  -114.534551c -4.30  -2.99
iter:  13 10:02:04  -114.535507c -4.52  -3.14
iter:  14 10:02:46  -114.535266c -5.07  -3.30
iter:  15 10:03:28  -114.537259c -4.99  -3.31
iter:  16 10:04:09  -114.533227c -5.32  -3.37
iter:  17 10:04:50  -114.534692c -5.20  -3.56
iter:  18 10:05:34  -114.534060c -5.55  -3.60
iter:  19 10:06:16  -114.533703c -5.88  -3.74
iter:  20 10:06:57  -114.533550c -6.12  -3.86
iter:  21 10:07:39  -114.532919c -6.05  -3.94
iter:  22 10:08:21  -114.533372c -6.62  -4.06c
iter:  23 10:09:02  -114.533071c -6.59  -4.04c
iter:  24 10:09:43  -114.533162c -6.95  -4.25c
iter:  25 10:10:25  -114.533278c -6.72  -4.32c
iter:  26 10:11:06  -114.533281c -6.98  -4.40c
iter:  27 10:11:47  -114.533319c -7.34  -4.46c
iter:  28 10:12:28  -114.532955c -6.97  -4.47c
iter:  29 10:13:10  -114.533172c -7.52c -4.23c

Converged after 29 iterations.

Dipole moment: (-1.506620, 1.464682, 0.049903) |e|*Ang

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

Kinetic:       -180.183080
Potential:      +12.695515
External:        +0.000000
XC:             +57.031730
Entropy (-ST):   -2.202462
Local:           -2.976106
--------------------------
Free energy:   -115.634403
Extrapolated:  -114.533172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47534    1.37909
  0   299     -0.43985    1.21799
  0   300     -0.40114    1.02796
  0   301     -0.38812    0.96290

  1   298     -0.41741    1.10889
  1   299     -0.41244    1.08426
  1   300     -0.39861    1.01532
  1   301     -0.36720    0.85923


Fermi level: -0.39554

No gap

Forces in eV/Ang:
  0 Pd    0.03933   -0.03901   -0.10943
  1 Pd   -0.08861   -0.02607   -0.13630
  2 Pd   -0.09340   -0.00422   -0.04073
  3 Pd   -0.03958   -0.08875    0.02580
  4 Pd    0.00655   -0.00638    0.08565
  5 Pd    0.00843   -0.05836    0.13389
  6 Pd    0.00273   -0.02130    0.11003
  7 Pd    0.00275   -0.02522    0.02992
  8 Pd   -0.01462    0.01496    0.04192
  9 Pd   -0.02412   -0.01706    0.02629
 10 Pd    0.05782   -0.00292   -0.08953
 11 Pd   -0.07635    0.07658   -0.05713
 12 Pd    0.08879    0.03936    0.02582
 13 Pd    0.06185    0.04031    0.02502
 14 Au    0.02369    0.04441    0.14801
 15 Au   -0.01542    0.01553    0.07326
 16 Pd    0.02540   -0.00258    0.02992
 17 Pd   -0.03329    0.04273    0.05498
 18 Pd   -0.01086   -0.01470    0.00143
 19 Pd   -0.01418    0.01456   -0.01391
 20 Pd    0.00307   -0.05764   -0.08951
 21 Au    0.00013    0.00003   -0.16401
 22 Au    0.19481    0.20385   -0.09717
 23 Pd    0.00449    0.09358   -0.04066
 24 Au   -0.04421   -0.02355    0.14807
 25 Pd   -0.02967    0.02986   -0.02779
 26 Pd   -0.00476   -0.04049    0.05692
 27 Pd    0.02156   -0.00246    0.11002
 28 Pd    0.01507    0.01122    0.00144
 29 Pd    0.02553   -0.02517   -0.03538
 30 Au    0.02187   -0.02171   -0.22691
 31 Pd    0.02633    0.08853   -0.13629
 32 Pd   -0.04013   -0.06204    0.02501
 33 Au   -0.20371   -0.19458   -0.09728
 34 Au    0.02538   -0.02518   -0.08848
 35 Pd    0.05862   -0.00866    0.13392
 36 Pd   -0.04231    0.03362    0.05500
 37 Pd    0.04077    0.00510    0.05693
 38 Pd    0.01053   -0.01015    0.05616
 39 Pd    0.01741    0.02447    0.02629

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999479   -0.011200   10.008973    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.962845    1.995518    9.991055    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.011817    1.976691   11.993271    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.962217   -0.011135   11.973236    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973107    0.015151   14.017089    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.964192    1.984601   14.041714    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989434    1.990701   16.053187    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981744    0.009274   16.057599    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985833    0.002456   18.002363    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990968    2.004216   17.998830    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.016148    4.017736    9.994913    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.977422    6.032638   10.010990    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999395    6.047806   11.973238    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.968120    4.016315   11.969281    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.990665    3.995309   14.046548    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.971807    6.038202   14.017033    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.978984    6.028303   16.057600    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990416    4.003958   16.075630    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986740    4.008594   18.000843    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993211    6.016872   17.998158    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.992316   -0.027881    9.994916    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.015383    1.972841    9.907719    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.973447    1.981651   11.983769    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.011594   -0.023539   11.993279    ( 0.0000,  0.0000,  0.0000)
  24 Au     7.014709   -0.002444   14.046553    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.008063    1.980195   14.042132    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998003    2.001554   16.065502    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.997565   -0.001167   16.053185    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.001489    0.001552   18.000843    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.986041    2.002249   17.989199    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.968565    4.041449    9.899533    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.992754    6.047186    9.991055    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.993750    6.041908   11.969280    ( 0.0000,  0.0000,  0.0000)
  33 Au     1.006571    4.036573   11.983758    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.003707    4.006311   14.045074    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.003667    6.045814   14.041717    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.006113    6.019646   16.075633    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.986714    4.012062   16.065502    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000280    4.009803   18.007595    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.984074    6.019112   17.998830    ( 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 10:14:11  -119.686190  -2.13
iter:   2 10:14:51  -161.630295  -1.24  -1.87
iter:   3 10:15:34  -118.743786  -1.90  -1.41
iter:   4 10:16:16  -114.757634  -2.31  -2.00
iter:   5 10:16:57  -114.645952  -3.34  -2.59
iter:   6 10:17:40  -114.673875c -3.59  -2.73
iter:   7 10:18:22  -114.591018c -4.05  -2.62
iter:   8 10:19:03  -114.589508c -4.14  -2.99
iter:   9 10:19:46  -114.576512c -4.43  -2.97
iter:  10 10:20:29  -114.572588c -4.88  -3.21
iter:  11 10:21:10  -114.570438c -5.18  -3.40
iter:  12 10:21:52  -114.570520c -5.46  -3.67
iter:  13 10:22:34  -114.570260c -5.77  -3.79
iter:  14 10:23:15  -114.569555c -5.98  -3.74
iter:  15 10:23:56  -114.569652c -6.07  -3.76
iter:  16 10:24:39  -114.569339c -6.50  -4.16c
iter:  17 10:25:22  -114.569668c -6.42  -4.05c
iter:  18 10:26:04  -114.569658c -6.96  -4.43c
iter:  19 10:26:43  -114.569765c -7.16  -4.50c
iter:  20 10:27:24  -114.569776c -7.28  -4.53c
iter:  21 10:28:05  -114.569692c -7.52c -4.65c

Converged after 21 iterations.

Dipole moment: (-1.317554, 2.202193, 0.054075) |e|*Ang

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

Kinetic:       -183.804225
Potential:      +15.711242
External:        +0.000000
XC:             +57.597197
Entropy (-ST):   -2.203864
Local:           -2.971975
--------------------------
Free energy:   -115.671624
Extrapolated:  -114.569692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47843    1.38320
  0   299     -0.44078    1.21229
  0   300     -0.40242    1.02373
  0   301     -0.39009    0.96214

  1   298     -0.42294    1.12568
  1   299     -0.41160    1.06953
  1   300     -0.40316    1.02746
  1   301     -0.36342    0.83040


Fermi level: -0.39767

No gap

Forces in eV/Ang:
  0 Pd    0.00852   -0.00829   -0.10704
  1 Pd   -0.01970   -0.02336   -0.04554
  2 Pd   -0.02509    0.04536   -0.00575
  3 Pd    0.08609    0.08006    0.04040
  4 Pd   -0.01476    0.01486    0.05506
  5 Pd    0.02929   -0.01341    0.00995
  6 Pd   -0.00461   -0.00515    0.02545
  7 Pd   -0.01159   -0.01947    0.03728
  8 Pd    0.00407   -0.00375    0.08443
  9 Pd   -0.00837   -0.01287    0.05883
 10 Pd    0.00635    0.01133   -0.02889
 11 Pd   -0.01870    0.01880   -0.07778
 12 Pd   -0.07998   -0.08609    0.04036
 13 Pd    0.02618   -0.02382    0.00663
 14 Au   -0.02486   -0.00603   -0.02420
 15 Au    0.02778   -0.02758    0.05857
 16 Pd    0.01975    0.01184    0.03731
 17 Pd    0.03886    0.01389    0.00193
 18 Pd   -0.00793   -0.00291    0.05241
 19 Pd   -0.01643    0.01676    0.03852
 20 Pd   -0.01119   -0.00631   -0.02873
 21 Au    0.01133   -0.01117   -0.15155
 22 Au   -0.01002   -0.01548   -0.08285
 23 Pd   -0.04520    0.02523   -0.00569
 24 Au    0.00618    0.02498   -0.02426
 25 Pd   -0.00619    0.00640    0.02089
 26 Pd    0.00162    0.02818    0.00437
 27 Pd    0.00549    0.00491    0.02546
 28 Pd    0.00326    0.00826    0.05242
 29 Pd    0.00882   -0.00848    0.03009
 30 Au   -0.01620    0.01630   -0.16946
 31 Pd    0.02361    0.01957   -0.04554
 32 Pd    0.02392   -0.02603    0.00665
 33 Au    0.01558    0.01003   -0.08291
 34 Au   -0.01359    0.01372    0.03096
 35 Pd    0.01357   -0.02929    0.00991
 36 Pd   -0.01352   -0.03855    0.00192
 37 Pd   -0.02782   -0.00133    0.00444
 38 Pd    0.00972   -0.00935    0.05374
 39 Pd    0.01323    0.00869    0.05890

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002731   -0.014408    9.992061    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.955105    1.990982    9.979708    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.006717    1.980377   11.990255    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969527   -0.005104   11.977193    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970529    0.017751   14.027573    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.966288    1.979413   14.049913    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989036    1.988317   16.062830    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979628    0.006490   16.066035    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985648    0.002699   18.013261    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.988851    2.001890   18.005711    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.020885    4.019488    9.987638    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.971199    6.038886    9.999819    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.993380    6.040490   11.977191    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.972061    4.015173   11.968720    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988585    3.995201   14.051298    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.973316    6.036724   14.027493    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.981813    6.030460   16.066040    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993846    4.006842   16.081721    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985248    4.007535   18.006125    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990594    6.019549   18.000955    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.990590   -0.032603    9.987662    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.018903    1.969347    9.876697    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.977778    1.985753   11.968378    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.007942   -0.018411   11.990274    ( 0.0000,  0.0000,  0.0000)
  24 Au     7.014844   -0.000342   14.051299    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.007809    1.980485   14.045725    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997959    2.003334   16.071320    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.000004   -0.000718   16.062830    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.002611    0.003105   18.006127    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.988306    2.000045   17.989566    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.965385    4.044649    9.863404    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.997334    6.054908    9.979708    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.994916    6.037980   11.968721    ( 0.0000,  0.0000,  0.0000)
  33 Au     1.002488    4.032254   11.968354    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.003240    4.006802   14.047865    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.008887    6.043711   14.049912    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.003297    6.016271   16.081722    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.984992    4.012159   16.071329    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.001965    4.008183   18.015509    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.986464    6.021289   18.005720    ( 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 10:29:05  -118.680929  -2.27
iter:   2 10:29:48  -155.570901  -1.33  -1.92
iter:   3 10:30:30  -118.108616  -1.96  -1.44
iter:   4 10:31:11  -114.723766  -2.39  -2.03
iter:   5 10:31:52  -114.642891  -3.43  -2.66
iter:   6 10:32:34  -114.649395c -3.77  -2.81
iter:   7 10:33:15  -114.604735c -4.22  -2.75
iter:   8 10:33:56  -114.603367c -4.32  -3.08
iter:   9 10:34:38  -114.594576c -4.65  -3.07
iter:  10 10:35:19  -114.591420c -5.06  -3.29
iter:  11 10:36:00  -114.590289c -5.26  -3.49
iter:  12 10:36:41  -114.589468c -5.54  -3.79
iter:  13 10:37:21  -114.590691c -5.88  -3.67
iter:  14 10:38:02  -114.588912c -5.94  -3.80
iter:  15 10:38:43  -114.588732c -6.15  -3.74
iter:  16 10:39:25  -114.588836c -6.42  -3.99
iter:  17 10:40:07  -114.589065c -6.73  -4.28c
iter:  18 10:40:48  -114.589158c -6.83  -4.42c
iter:  19 10:41:29  -114.588920c -6.99  -4.49c
iter:  20 10:42:11  -114.589063c -7.46c -4.64c

Converged after 20 iterations.

Dipole moment: (-1.217279, 1.854743, 0.056809) |e|*Ang

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

Kinetic:       -188.805309
Potential:      +19.897829
External:        +0.000000
XC:             +58.398970
Entropy (-ST):   -2.203373
Local:           -2.978867
--------------------------
Free energy:   -115.690750
Extrapolated:  -114.589063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48204    1.38555
  0   299     -0.44290    1.20780
  0   300     -0.40535    1.02310
  0   301     -0.39410    0.96685

  1   298     -0.42901    1.14048
  1   299     -0.41436    1.06803
  1   300     -0.40844    1.03853
  1   301     -0.36226    0.81002


Fermi level: -0.40073

No gap

Forces in eV/Ang:
  0 Pd    0.00364   -0.00348   -0.00686
  1 Pd    0.00613   -0.00645   -0.00824
  2 Pd   -0.00217    0.00514   -0.01410
  3 Pd    0.00082    0.02128    0.02036
  4 Pd    0.00379   -0.00372   -0.01351
  5 Pd    0.01340    0.02930   -0.02648
  6 Pd    0.01353    0.02785   -0.00461
  7 Pd    0.01361    0.00576    0.02920
  8 Pd    0.00564   -0.00529    0.08947
  9 Pd    0.00310    0.00056    0.05312
 10 Pd   -0.00275    0.01025   -0.01327
 11 Pd    0.00149   -0.00148   -0.00811
 12 Pd   -0.02111   -0.00057    0.02033
 13 Pd    0.02424   -0.01888   -0.02287
 14 Au   -0.00900   -0.03298   -0.04171
 15 Au    0.00228   -0.00209   -0.02080
 16 Pd   -0.00540   -0.01332    0.02923
 17 Pd    0.00596   -0.02582    0.01085
 18 Pd    0.00029    0.00083    0.04929
 19 Pd   -0.00236    0.00268    0.06729
 20 Pd   -0.01014    0.00274   -0.01308
 21 Au    0.00677   -0.00667   -0.08081
 22 Au   -0.02287   -0.00422   -0.05475
 23 Pd   -0.00494    0.00228   -0.01412
 24 Au    0.03319    0.00922   -0.04173
 25 Pd   -0.01903    0.01922    0.00400
 26 Pd   -0.00596    0.01402    0.00212
 27 Pd   -0.02753   -0.01321   -0.00463
 28 Pd   -0.00048    0.00004    0.04926
 29 Pd   -0.00374    0.00408    0.06140
 30 Au   -0.02426    0.02432   -0.06637
 31 Pd    0.00665   -0.00616   -0.00817
 32 Pd    0.01902   -0.02399   -0.02285
 33 Au    0.00430    0.02283   -0.05474
 34 Au    0.01419   -0.01405   -0.00839
 35 Pd   -0.02925   -0.01313   -0.02658
 36 Pd    0.02615   -0.00559    0.01080
 37 Pd   -0.01373    0.00623    0.00216
 38 Pd    0.00471   -0.00434    0.05459
 39 Pd   -0.00018   -0.00279    0.05321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005568   -0.017197    9.982688    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.950597    1.987547    9.971222    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003129    1.981757   11.985875    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970812   -0.001732   11.981509    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969919    0.018385   14.031343    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.968567    1.980215   14.052447    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991017    1.990850   16.068862    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980671    0.006025   16.075184    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986074    0.002355   18.031241    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.987971    2.000728   18.016298    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.024085    4.021791    9.980962    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.967152    6.042949    9.993519    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990041    6.039234   11.981504    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977857    4.012852   11.964712    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.986996    3.990720   14.050652    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.973387    6.036696   14.029897    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982353    6.029482   16.075193    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995262    4.004727   16.088164    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984478    4.006909   18.015074    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988961    6.021262   18.011320    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.988318   -0.035793    9.981023    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.022012    1.966266    9.847373    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.979332    1.990270   11.951860    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.006612   -0.014790   11.985897    ( 0.0000,  0.0000,  0.0000)
  24 Au     7.019371    0.001292   14.050649    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.004827    1.983512   14.047837    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.996919    2.005190   16.076144    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.997547   -0.002625   16.068857    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.003323    0.003957   18.015072    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.989186    1.999248   17.997482    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.960260    4.049794    9.832872    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.000823    6.059404    9.971233    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.997272    6.032223   11.964716    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.997994    4.030703   11.951831    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.005842    4.004235   14.046627    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.008113    6.041465   14.052431    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.005496    6.014940   16.088158    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983207    4.013269   16.076161    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.003550    4.006689   18.027524    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.987716    6.022246   18.016323    ( 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 10:43:12  -115.720315  -2.45
iter:   2 10:43:55  -122.664055  -2.06  -2.17
iter:   3 10:44:37  -115.303817  -2.38  -1.82
iter:   4 10:45:18  -114.641240  -3.25  -2.36
iter:   5 10:45:58  -114.619743  -3.82  -2.89
iter:   6 10:46:38  -114.605396c -4.46  -2.97
iter:   7 10:47:19  -114.600613c -4.65  -3.24
iter:   8 10:47:59  -114.599927c -4.86  -3.43
iter:   9 10:48:38  -114.600268c -5.65  -3.55
iter:  10 10:49:21  -114.599317c -5.76  -3.59
iter:  11 10:50:03  -114.599305c -5.61  -3.55
iter:  12 10:50:45  -114.598974c -6.15  -3.90
iter:  13 10:51:27  -114.598539c -5.93  -3.95
iter:  14 10:52:09  -114.598530c -6.60  -4.22c
iter:  15 10:52:51  -114.598614c -6.77  -4.28c
iter:  16 10:53:31  -114.598753c -7.16  -4.47c
iter:  17 10:54:14  -114.598543c -7.46c -4.59c

Converged after 17 iterations.

Dipole moment: (-1.191401, 1.787267, 0.060762) |e|*Ang

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

Kinetic:       -193.939971
Potential:      +24.187919
External:        +0.000000
XC:             +59.258079
Entropy (-ST):   -2.203998
Local:           -3.002570
--------------------------
Free energy:   -115.700541
Extrapolated:  -114.598543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48778    1.38946
  0   299     -0.44749    1.20670
  0   300     -0.41070    1.02577
  0   301     -0.39929    0.96871

  1   298     -0.43563    1.14927
  1   299     -0.42055    1.07488
  1   300     -0.41622    1.05330
  1   301     -0.36437    0.79698


Fermi level: -0.40555

No gap

Forces in eV/Ang:
  0 Pd   -0.00233    0.00240    0.03162
  1 Pd    0.01250    0.00065    0.00155
  2 Pd   -0.00081   -0.00626   -0.02029
  3 Pd   -0.00800   -0.00167   -0.00297
  4 Pd   -0.00422    0.00439   -0.01896
  5 Pd    0.01243    0.01516   -0.04887
  6 Pd   -0.00549   -0.00842   -0.00893
  7 Pd    0.00810    0.00446   -0.00627
  8 Pd   -0.00302    0.00332    0.03575
  9 Pd    0.00892    0.00722    0.04238
 10 Pd   -0.00400    0.00847   -0.00146
 11 Pd    0.00807   -0.00808    0.02424
 12 Pd    0.00185    0.00818   -0.00297
 13 Pd   -0.00450    0.00238   -0.03037
 14 Au   -0.00328    0.00200   -0.05247
 15 Au    0.01114   -0.01092   -0.02236
 16 Pd   -0.00417   -0.00777   -0.00629
 17 Pd    0.00519    0.00108   -0.00184
 18 Pd    0.00218    0.00063    0.04082
 19 Pd    0.01338   -0.01305    0.05028
 20 Pd   -0.00838    0.00398   -0.00150
 21 Au    0.00185   -0.00183   -0.01511
 22 Au   -0.01228   -0.02235   -0.02818
 23 Pd    0.00640    0.00094   -0.02038
 24 Au   -0.00177    0.00351   -0.05246
 25 Pd    0.00053   -0.00027   -0.01600
 26 Pd   -0.00055   -0.00087    0.00502
 27 Pd    0.00875    0.00579   -0.00895
 28 Pd   -0.00031   -0.00186    0.04076
 29 Pd   -0.00534    0.00567    0.04601
 30 Au   -0.01820    0.01827   -0.00421
 31 Pd   -0.00054   -0.01236    0.00159
 32 Pd   -0.00220    0.00470   -0.03037
 33 Au    0.02246    0.01234   -0.02809
 34 Au   -0.00312    0.00330   -0.01130
 35 Pd   -0.01498   -0.01214   -0.04890
 36 Pd   -0.00080   -0.00488   -0.00184
 37 Pd    0.00111    0.00083    0.00497
 38 Pd   -0.00192    0.00225    0.03537
 39 Pd   -0.00689   -0.00860    0.04239

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.006573   -0.018172    9.982026    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.949851    1.986102    9.967086    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000795    1.981727   11.981327    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970635   -0.000977   11.983006    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969027    0.019311   14.031332    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.971309    1.981744   14.047958    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.990796    1.990102   16.070829    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981953    0.006037   16.077736    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985673    0.002828   18.042668    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.988602    2.001067   18.026073    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.025155    4.023731    9.977604    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.966090    6.044018    9.993594    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989323    6.039443   11.983000    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979773    4.012659   11.959650    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.986043    3.990078   14.044510    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.975077    6.035051   14.028946    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982407    6.028268   16.077743    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996498    4.004863   16.090429    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984353    4.006631   18.023844    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990005    6.020295   18.021472    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986403   -0.036862    9.977672    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.023345    1.964947    9.833333    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.979892    1.990311   11.941275    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.006679   -0.012425   11.981339    ( 0.0000,  0.0000,  0.0000)
  24 Au     7.020063    0.002292   14.044508    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.003726    1.984666   14.046251    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.996517    2.005513   16.078925    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.998370   -0.002337   16.070820    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.003678    0.004157   18.023833    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.989069    1.999442   18.006014    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.956269    4.053803    9.819127    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.002304    6.060163    9.967106    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.997502    6.030347   11.959656    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.997977    4.030155   11.941255    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.006254    4.003861   14.044248    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.006621    6.038771   14.047933    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.005432    6.013779   16.090421    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982946    4.013737   16.078940    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.003959    4.006360   18.036997    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.987458    6.021687   18.026104    ( 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 10:55:17  -114.971233  -2.84
iter:   2 10:55:58  -115.713957  -2.63  -2.39
iter:   3 10:56:40  -115.584465  -2.87  -2.16
iter:   4 10:57:20  -114.610294  -3.64  -2.24
iter:   5 10:57:58  -114.606658  -4.49  -3.26
iter:   6 10:58:37  -114.604097c -4.86  -3.27
iter:   7 10:59:16  -114.602550c -4.98  -3.54
iter:   8 10:59:55  -114.602319c -5.76  -3.54
iter:   9 11:00:33  -114.602239c -5.92  -3.73
iter:  10 11:01:12  -114.604049c -5.88  -3.82
iter:  11 11:01:51  -114.602520c -6.16  -3.73
iter:  12 11:02:29  -114.602420c -6.51  -4.13c
iter:  13 11:03:07  -114.602402c -6.68  -4.31c
iter:  14 11:03:46  -114.602171c -6.78  -4.33c
iter:  15 11:04:25  -114.602236c -7.40  -4.54c
iter:  16 11:05:03  -114.602082c -7.19  -4.59c
iter:  17 11:05:42  -114.602219c -7.76c -4.63c

Converged after 17 iterations.

Dipole moment: (-1.216300, 1.601142, 0.060011) |e|*Ang

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

Kinetic:       -196.817321
Potential:      +26.575155
External:        +0.000000
XC:             +59.746032
Entropy (-ST):   -2.204065
Local:           -3.004052
--------------------------
Free energy:   -115.704251
Extrapolated:  -114.602219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48923    1.39018
  0   299     -0.44915    1.20851
  0   300     -0.41288    1.03028
  0   301     -0.40130    0.97236

  1   298     -0.43772    1.15327
  1   299     -0.42380    1.08466
  1   300     -0.41963    1.06396
  1   301     -0.36606    0.79895


Fermi level: -0.40682

No gap

Forces in eV/Ang:
  0 Pd   -0.00437    0.00444    0.02961
  1 Pd    0.00906    0.00268    0.00111
  2 Pd    0.01039   -0.00197   -0.01393
  3 Pd   -0.01123   -0.00431   -0.01543
  4 Pd    0.00058   -0.00033   -0.00944
  5 Pd   -0.00494    0.01339   -0.02000
  6 Pd    0.00680    0.00592    0.00687
  7 Pd    0.00361    0.00459    0.00991
  8 Pd    0.00168   -0.00142   -0.00612
  9 Pd    0.00413    0.00479    0.00904
 10 Pd   -0.00221    0.00392   -0.00470
 11 Pd    0.00319   -0.00316    0.02132
 12 Pd    0.00445    0.01137   -0.01540
 13 Pd   -0.01001   -0.00380   -0.02066
 14 Au    0.00395   -0.00435   -0.00728
 15 Au    0.00136   -0.00110   -0.00482
 16 Pd   -0.00432   -0.00332    0.00989
 17 Pd   -0.01122   -0.00759    0.01407
 18 Pd    0.00482   -0.00031    0.01116
 19 Pd    0.00793   -0.00761    0.01755
 20 Pd   -0.00391    0.00221   -0.00480
 21 Au   -0.00346    0.00352    0.00427
 22 Au    0.00010   -0.00182   -0.00575
 23 Pd    0.00205   -0.01023   -0.01394
 24 Au    0.00461   -0.00368   -0.00729
 25 Pd   -0.00125    0.00146   -0.00951
 26 Pd    0.00215   -0.00732    0.01520
 27 Pd   -0.00563   -0.00650    0.00687
 28 Pd    0.00064   -0.00454    0.01112
 29 Pd   -0.00406    0.00442    0.01846
 30 Au   -0.00409    0.00421    0.01445
 31 Pd   -0.00259   -0.00892    0.00115
 32 Pd    0.00394    0.01016   -0.02067
 33 Au    0.00193    0.00006   -0.00570
 34 Au    0.00724   -0.00701   -0.00907
 35 Pd   -0.01314    0.00523   -0.01997
 36 Pd    0.00785    0.01147    0.01406
 37 Pd    0.00759   -0.00185    0.01517
 38 Pd   -0.00204    0.00231    0.00865
 39 Pd   -0.00449   -0.00382    0.00899

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.026    16.026   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.032    80.032   1.3% ||
Hamiltonian:                                12.791     0.046   0.0% |
 Atomic:                                     3.976     3.106   0.1% |
  XC Correction:                             0.869     0.869   0.0% |
 Calculate atomic Hamiltonians:              5.659     5.659   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 3.071     3.071   0.1% |
LCAO initialization:                        66.333     0.384   0.0% |
 LCAO eigensolver:                           6.072     0.002   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.365     0.365   0.0% |
  Potential matrix:                          5.587     5.587   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              58.541    58.541   1.0% |
 Set positions (LCAO WFS):                   1.335     0.316   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.713     0.713   0.0% |
  ST tci:                                    0.234     0.234   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                0.527     0.527   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                5912.263   684.036  11.2% |---|
 Davidson:                                4529.485   900.289  14.7% |-----|
  Apply H:                                 442.796   432.266   7.1% |--|
   HMM T:                                   10.530    10.530   0.2% |
  Subspace diag:                           761.275     0.036   0.0% |
   calc_h_matrix:                          552.107   121.150   2.0% ||
    Apply H:                               430.957   420.119   6.9% |--|
     HMM T:                                 10.838    10.838   0.2% |
   diagonalize:                             14.670    14.670   0.2% |
   rotate_psi:                             194.462   194.462   3.2% ||
  calc. matrices:                         1607.562   745.471  12.2% |----|
   Apply H:                                862.091   841.414  13.8% |-----|
    HMM T:                                  20.677    20.677   0.3% |
  diagonalize:                             406.890   406.890   6.6% |--|
  rotate_psi:                              410.674   410.674   6.7% |--|
 Density:                                  416.124     0.008   0.0% |
  Atomic density matrices:                   1.442     1.442   0.0% |
  Mix:                                     169.540   169.540   2.8% ||
  Multipole moments:                         0.112     0.112   0.0% |
  Pseudo density:                          245.022   245.014   4.0% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              265.944     1.283   0.0% |
  Atomic:                                   58.936    39.656   0.6% |
   XC Correction:                           19.280    19.280   0.3% |
  Calculate atomic Hamiltonians:           134.706   134.706   2.2% ||
  Communicate:                               0.019     0.019   0.0% |
  Poisson:                                   0.891     0.891   0.0% |
  XC 3D grid:                               70.108    70.108   1.1% |
 Orthonormalize:                            16.675     0.003   0.0% |
  calc_s_matrix:                             2.594     2.594   0.0% |
  inverse-cholesky:                          0.211     0.211   0.0% |
  projections:                               9.403     9.403   0.2% |
  rotate_psi_s:                              4.464     4.464   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      31.306    31.306   0.5% |
-------------------------------------------------------------------
Total:                                              6119.313 100.0%

Memory usage: 1020.00 MiB
Date: Mon Mar 27 11:05:55 2023
