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

User:   lacmarco@node029.cluster
Date:   Mon Mar 27 08:17:30 2023
Arch:   x86_64
Pid:    72420
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: 183.83 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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Au        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuAu      PdAu      |  
 |    |Pd Au     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:19:52  -148.947587
iter:   2 08:20:34  -141.069970  -1.29  -1.20
iter:   3 08:21:15  -157.199305  -1.39  -1.26
iter:   4 08:21:57  -132.916825  -1.52  -1.20
iter:   5 08:22:39  -122.567850  -0.63  -1.33
iter:   6 08:23:20  -118.435573  -1.79  -1.71
iter:   7 08:24:01  -117.535924  -2.24  -1.80
iter:   8 08:24:44  -116.452417  -2.09  -1.86
iter:   9 08:25:27  -115.786575  -2.54  -1.95
iter:  10 08:26:08  -115.492141  -2.61  -2.03
iter:  11 08:26:50  -115.265938  -2.75  -2.11
iter:  12 08:27:32  -115.129681  -3.07  -2.19
iter:  13 08:28:14  -114.997097c -3.00  -2.27
iter:  14 08:28:56  -114.981864c -3.29  -2.42
iter:  15 08:29:36  -114.971267c -3.58  -2.54
iter:  16 08:30:12  -114.951468c -3.94  -2.64
iter:  17 08:30:48  -114.935717c -3.83  -2.67
iter:  18 08:31:23  -114.932760c -4.15  -2.83
iter:  19 08:31:58  -114.922863c -4.49  -2.83
iter:  20 08:32:33  -114.922031c -4.76  -2.96
iter:  21 08:33:08  -114.919954c -4.65  -3.04
iter:  22 08:33:44  -114.919636c -4.98  -3.43
iter:  23 08:34:18  -114.919382c -5.80  -3.83
iter:  24 08:34:54  -114.919875c -6.10  -3.90
iter:  25 08:35:30  -114.919292c -6.27  -3.82
iter:  26 08:36:05  -114.919296c -6.32  -4.04c
iter:  27 08:36:40  -114.919380c -6.67  -4.12c
iter:  28 08:37:15  -114.919406c -7.30  -4.18c
iter:  29 08:37:51  -114.919492c -7.14  -4.23c
iter:  30 08:38:26  -114.919608c -7.29  -4.33c
iter:  31 08:39:01  -114.919464c -7.59c -4.35c

Converged after 31 iterations.

Dipole moment: (-5.266397, -0.087372, -0.019772) |e|*Ang

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

Kinetic:       -183.813452
Potential:      +15.581068
External:        +0.000000
XC:             +57.341059
Entropy (-ST):   -2.221636
Local:           -2.917320
--------------------------
Free energy:   -116.030282
Extrapolated:  -114.919464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49833    1.40903
  0   299     -0.45225    1.20128
  0   300     -0.42276    1.05655
  0   301     -0.40455    0.96556

  1   298     -0.44986    1.18976
  1   299     -0.44307    1.15683
  1   300     -0.42202    1.05285
  1   301     -0.37026    0.79695


Fermi level: -0.41144

No gap

Forces in eV/Ang:
  0 Pd    0.02777   -0.22267   -0.11419
  1 Au    0.18253   -0.00330   -0.50083
  2 Au    0.11839    0.16975   -0.12805
  3 Pd    0.11964   -0.27482   -0.20973
  4 Au    0.17326   -0.17430    0.35624
  5 Pd    0.13493    0.28623    0.17223
  6 Pd   -0.00573    0.10952    0.21464
  7 Pd    0.00125    0.16674    0.17851
  8 Pd    0.00365    0.17945   -0.11266
  9 Pd    0.00602    0.00166   -0.25768
 10 Pd    0.03341    0.21552   -0.06812
 11 Pd   -0.00955   -0.00351    0.24378
 12 Pd    0.23124   -0.11708   -0.20360
 13 Pd    0.11231    0.26916    0.04789
 14 Pd    0.13431    0.13559    0.26757
 15 Pd   -0.00053   -0.27889   -0.02128
 16 Pd   -0.00629   -0.10384   -0.07474
 17 Pd   -0.00154   -0.16814   -0.06936
 18 Pd    0.01139   -0.18070   -0.16198
 19 Au   -0.00217    0.00363    0.32002
 20 Pd   -0.02640   -0.08689    0.01954
 21 Pd   -0.12690   -0.00010   -0.16775
 22 Pd   -0.07855    0.11511   -0.09335
 23 Au   -0.17902   -0.16888   -0.48793
 24 Au   -0.17180   -0.00046    0.16277
 25 Pd   -0.12294    0.28069    0.44369
 26 Pd    0.00385    0.10508    0.19034
 27 Pd    0.00019    0.16332    0.23493
 28 Pd   -0.00267    0.18725   -0.10539
 29 Pd   -0.00458    0.00397   -0.26454
 30 Pd   -0.03135    0.08642    0.06136
 31 Pd    0.00340   -0.00274   -0.02881
 32 Pd   -0.21177   -0.11837   -0.19172
 33 Au   -0.17010    0.16990   -0.13229
 34 Pd   -0.13409    0.00146    0.11669
 35 Pd   -0.00233   -0.28882    0.21754
 36 Pd    0.00796   -0.10823   -0.09202
 37 Pd    0.00126   -0.16644   -0.02423
 38 Pd   -0.01070   -0.18866   -0.15536
 39 Au    0.00338    0.00566    0.29709

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990986   -0.022267    9.988581    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.011910    2.005117    9.949917    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000049    2.022423   11.992643    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005621   -0.027482   11.984474    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005536   -0.017430   14.046520    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007150    2.034071   14.028118    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987636    2.016400   16.037807    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993782    0.016674   16.034194    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988575    0.017945   18.010525    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994259    2.005614   17.996022    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.991550    4.032447    9.993188    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992703    6.015992   10.024378    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011333    6.004635   11.985088    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004888    4.037811   12.010237    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001641    4.024454   14.037652    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993604    5.988454   14.008768    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987581    6.005958   16.008868    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993503    3.994081   16.009407    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989349    3.992825   18.005592    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993440    6.016706   18.053793    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.996464   -0.008689   10.001954    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.970072    2.005437    9.983225    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.991249    2.016959   11.996113    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.964860   -0.016888   11.956655    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.981925   -0.000046   14.027173    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.970468    2.033517   14.055264    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999490    2.015956   16.035377    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982781    0.016332   16.039836    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998838    0.018725   18.011252    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982304    2.005845   17.995336    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.995969    4.019537   10.006136    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983102    6.016068    9.997119    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.977927    6.004506   11.986275    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.965752    4.027885   11.992219    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985695    4.011042   14.022564    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982529    5.987461   14.032649    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999901    6.005520   16.007140    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982888    3.994251   16.013919    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998035    3.992029   18.006254    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.983100    6.016909   18.051499    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:40:16  -123.546505  -1.46
iter:   2 08:41:15  -171.429776  -1.07  -1.77
iter:   3 08:41:53  -120.479259  -1.72  -1.35
iter:   4 08:42:31  -115.697483  -2.12  -1.96
iter:   5 08:43:09  -115.298970  -2.85  -2.33
iter:   6 08:43:47  -115.164937  -2.88  -2.49
iter:   7 08:44:25  -115.247379c -3.49  -2.64
iter:   8 08:45:03  -115.118319c -3.68  -2.51
iter:   9 08:45:40  -115.086440c -4.03  -2.78
iter:  10 08:46:14  -115.087294c -4.37  -3.02
iter:  11 08:46:45  -115.081369c -4.77  -3.07
iter:  12 08:47:17  -115.079869c -4.62  -3.21
iter:  13 08:47:48  -115.080986c -4.91  -3.36
iter:  14 08:48:20  -115.081605c -5.42  -3.48
iter:  15 08:48:51  -115.080932c -5.22  -3.37
iter:  16 08:49:23  -115.080071c -5.32  -3.64
iter:  17 08:49:55  -115.080300c -5.53  -3.75
iter:  18 08:50:35  -115.079870c -5.88  -3.71
iter:  19 08:51:18  -115.079482c -6.13  -3.83
iter:  20 08:52:02  -115.079739c -6.59  -4.03c
iter:  21 08:52:45  -115.079232c -6.21  -3.97
iter:  22 08:53:30  -115.079322c -6.88  -4.25c
iter:  23 08:54:13  -115.079313c -6.80  -4.37c
iter:  24 08:54:57  -115.079359c -7.22  -4.43c
iter:  25 08:55:41  -115.079404c -7.29  -4.54c
iter:  26 08:56:24  -115.079346c -7.63c -4.59c

Converged after 26 iterations.

Dipole moment: (-6.518945, 0.947684, -0.020102) |e|*Ang

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

Kinetic:       -186.714125
Potential:      +17.873016
External:        +0.000000
XC:             +57.853997
Entropy (-ST):   -2.234252
Local:           -2.975108
--------------------------
Free energy:   -116.196473
Extrapolated:  -115.079346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50045    1.40200
  0   299     -0.45349    1.18894
  0   300     -0.42760    1.06169
  0   301     -0.40768    0.96221

  1   298     -0.44955    1.16984
  1   299     -0.44404    1.14297
  1   300     -0.42326    1.04007
  1   301     -0.37812    0.81648


Fermi level: -0.41524

No gap

Forces in eV/Ang:
  0 Pd    0.06033   -0.06451   -0.07971
  1 Au    0.04392    0.01639   -0.26095
  2 Au    0.02750   -0.04509    0.02765
  3 Pd   -0.03265    0.07316   -0.01195
  4 Au   -0.05641    0.07442   -0.12185
  5 Pd   -0.01963    0.02972   -0.02919
  6 Pd    0.01981    0.01641   -0.00067
  7 Pd    0.02851   -0.03227    0.11361
  8 Pd    0.01172    0.04899   -0.03687
  9 Pd    0.00868    0.02740   -0.05448
 10 Pd    0.04410    0.07511   -0.07192
 11 Pd    0.00766   -0.02888   -0.02402
 12 Pd   -0.03091    0.01079    0.04822
 13 Pd    0.00316   -0.07696   -0.04730
 14 Pd   -0.01085   -0.02517   -0.00513
 15 Pd    0.03319   -0.04059    0.06893
 16 Pd    0.01822   -0.05142    0.17929
 17 Pd    0.01391    0.05342    0.10462
 18 Pd    0.01456   -0.04148   -0.05842
 19 Au    0.00405   -0.02480    0.12523
 20 Pd   -0.07463   -0.04912   -0.11343
 21 Pd   -0.04479    0.04361   -0.09497
 22 Pd   -0.04904   -0.00118    0.00519
 23 Au    0.07090    0.02329    0.17795
 24 Au    0.04275   -0.00239   -0.02876
 25 Pd    0.03571   -0.02597   -0.03495
 26 Pd   -0.02060    0.01504    0.04082
 27 Pd   -0.02384   -0.03882    0.06506
 28 Pd   -0.01140    0.05369   -0.03501
 29 Pd   -0.00775    0.03235   -0.04811
 30 Pd   -0.05054    0.04603   -0.07217
 31 Pd   -0.00371   -0.05369   -0.14854
 32 Pd    0.00067    0.00770    0.04183
 33 Au    0.03361   -0.01821    0.04204
 34 Pd   -0.00689    0.00252    0.02805
 35 Pd   -0.02408    0.01753   -0.01073
 36 Pd   -0.01769   -0.03231    0.10203
 37 Pd   -0.01279    0.06019    0.11171
 38 Pd   -0.01448   -0.04667   -0.05820
 39 Au   -0.00245   -0.02835    0.12392

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997532   -0.031910    9.978871    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.018899    2.006746    9.916390    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.004482    2.020142   11.993714    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003924   -0.023773   11.980380    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.002146   -0.012214   14.038950    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006994    2.041030   14.027496    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989582    2.019578   16.040680    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996712    0.015661   16.048249    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989822    0.025410   18.005213    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995229    2.008437   17.986924    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996515    4.043076    9.984905    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993355    6.012993   10.025264    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011343    6.004133   11.987225    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006750    4.033635   12.006060    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002372    4.023741   14.040795    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996988    5.980484   14.015520    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989356    5.999281   16.026165    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994903    3.997236   16.019147    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990993    3.986111   17.997403    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993824    6.014222   18.070975    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.988476   -0.014899    9.990631    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.963756    2.009892    9.971221    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.985161    2.018416   11.995364    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.969652   -0.016823   11.968152    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.983939   -0.000296   14.026464    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.972432    2.034709   14.057772    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997437    2.018933   16.042157    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.980348    0.014603   16.049704    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.997636    0.026777   18.006230    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.981449    2.009205   17.986794    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.990375    4.025425    9.999603    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982770    6.010545    9.981546    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.975093    6.003671   11.987922    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.966856    4.028353   11.994702    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.983154    4.011319   14.027029    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.980036    5.985294   14.034534    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998202    6.000735   16.016305    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.981597    3.998121   16.025003    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.996408    3.984675   17.998178    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982896    6.014090   18.068234    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:57:31  -118.824173  -2.32
iter:   2 08:58:15  -152.671039  -1.34  -1.92
iter:   3 08:58:59  -118.469072  -1.96  -1.45
iter:   4 08:59:42  -115.357553  -2.43  -2.08
iter:   5 09:00:27  -115.157174  -3.24  -2.62
iter:   6 09:01:10  -115.123766c -3.81  -2.88
iter:   7 09:01:54  -115.114606c -4.18  -3.06
iter:   8 09:02:38  -115.116806c -4.41  -3.22
iter:   9 09:03:22  -115.108826c -4.90  -3.18
iter:  10 09:04:06  -115.111019c -5.34  -3.49
iter:  11 09:04:51  -115.109027c -5.63  -3.41
iter:  12 09:05:35  -115.107876c -5.44  -3.57
iter:  13 09:06:19  -115.107763c -5.71  -3.84
iter:  14 09:07:02  -115.107581c -6.13  -3.92
iter:  15 09:07:47  -115.108629c -5.86  -3.92
iter:  16 09:08:31  -115.107468c -6.42  -3.83
iter:  17 09:09:14  -115.107450c -6.73  -4.31c
iter:  18 09:09:59  -115.107447c -7.00  -4.46c
iter:  19 09:10:43  -115.107402c -7.26  -4.60c
iter:  20 09:11:27  -115.107443c -7.36  -4.68c
iter:  21 09:12:10  -115.107468c -7.59c -4.78c

Converged after 21 iterations.

Dipole moment: (-6.811634, 0.684237, -0.021865) |e|*Ang

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

Kinetic:       -189.489580
Potential:      +20.146143
External:        +0.000000
XC:             +58.309280
Entropy (-ST):   -2.236002
Local:           -2.955309
--------------------------
Free energy:   -116.225468
Extrapolated:  -115.107468

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50208    1.39887
  0   299     -0.45659    1.19245
  0   300     -0.42884    1.05605
  0   301     -0.41179    0.97085

  1   298     -0.45053    1.16306
  1   299     -0.44564    1.13918
  1   300     -0.42364    1.03011
  1   301     -0.38265    0.82691


Fermi level: -0.41762

No gap

Forces in eV/Ang:
  0 Pd    0.01760   -0.01644   -0.02007
  1 Au   -0.00996    0.01040   -0.14352
  2 Au    0.01882    0.00247   -0.11380
  3 Pd   -0.01047    0.06629   -0.01044
  4 Au    0.01857   -0.01604    0.04295
  5 Pd   -0.00568   -0.02547    0.01275
  6 Pd    0.00791   -0.02347   -0.07237
  7 Pd   -0.00837   -0.05971   -0.02093
  8 Pd    0.00111    0.01759   -0.00061
  9 Pd   -0.00223    0.02228    0.01881
 10 Pd    0.02623    0.00884   -0.01986
 11 Pd    0.00712   -0.01826   -0.02400
 12 Pd   -0.02442    0.00167    0.03807
 13 Pd   -0.02291   -0.07253   -0.05433
 14 Pd   -0.01941   -0.00439    0.00388
 15 Pd   -0.01551    0.03881    0.05480
 16 Pd    0.00227    0.03802    0.06620
 17 Pd    0.00190    0.05348    0.04691
 18 Pd    0.01034   -0.01824    0.01950
 19 Au    0.01212   -0.01028    0.10881
 20 Pd   -0.00262   -0.03451   -0.02517
 21 Pd   -0.01693    0.00962    0.00365
 22 Pd   -0.01232   -0.02073   -0.04452
 23 Au    0.00324    0.02330   -0.02687
 24 Au   -0.00863    0.00472    0.02507
 25 Pd    0.00214   -0.00444   -0.00812
 26 Pd   -0.00261   -0.01798   -0.06997
 27 Pd    0.00363   -0.06642   -0.00594
 28 Pd    0.00050    0.00683    0.01455
 29 Pd    0.00223    0.01792    0.00861
 30 Pd   -0.01499    0.02806   -0.03884
 31 Pd   -0.01193   -0.00532   -0.04507
 32 Pd    0.03291    0.02516    0.01831
 33 Au    0.02435   -0.03855   -0.01914
 34 Pd    0.02746   -0.01120    0.02044
 35 Pd    0.00413    0.01788    0.03619
 36 Pd    0.00060    0.01993    0.08480
 37 Pd   -0.00578    0.05976    0.02729
 38 Pd   -0.00933   -0.00332    0.02140
 39 Au   -0.01132   -0.00541    0.09621

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003149   -0.039831    9.970988    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.021739    2.008920    9.878388    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.009759    2.020311   11.977866    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002320   -0.014358   11.975935    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.004036   -0.012910   14.043213    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006847    2.042264   14.029866    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991548    2.018399   16.033175    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996929    0.007840   16.052845    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990575    0.032248   18.002065    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995405    2.012828   17.983928    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002613    4.050372    9.977957    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994589    6.009064   10.023650    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.009199    6.003516   11.992394    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005050    4.023114   11.996884    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000745    4.023516   14.044195    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996424    5.980657   14.026098    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990462    6.000864   16.042942    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995808    4.005187   16.029778    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.993241    3.979525   17.995427    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.995660    6.011669   18.095638    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.984258   -0.022998    9.981996    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.957819    2.013291    9.965256    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.980219    2.016843   11.988393    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.971389   -0.014471   11.967242    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.982786    0.000235   14.030442    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.972997    2.036127   14.060151    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.996143    2.018394   16.036675    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.979716    0.005507   16.054711    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.997132    0.032448   18.005343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.981334    2.013258   17.982616    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.985543    4.032484    9.991535    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.980989    6.007227    9.967939    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.977196    6.006126   11.990203    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.969830    4.024153   11.992527    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985049    4.009913   14.032535    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.979432    5.985232   14.041538    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997535    6.000685   16.031769    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.980207    4.007280   16.033793    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.994310    3.979805   17.996551    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.981261    6.012063   18.090832    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 09:13:17  -116.804913  -2.42
iter:   2 09:14:01  -134.117470  -1.69  -2.09
iter:   3 09:14:44  -116.630168  -2.26  -1.61
iter:   4 09:15:28  -115.217401  -2.77  -2.24
iter:   5 09:16:13  -115.149316  -3.60  -2.76
iter:   6 09:16:55  -115.149683c -3.99  -2.97
iter:   7 09:17:39  -115.130586c -4.67  -2.99
iter:   8 09:18:23  -115.128675c -4.65  -3.28
iter:   9 09:19:07  -115.127579c -5.07  -3.37
iter:  10 09:19:50  -115.126788c -5.62  -3.49
iter:  11 09:20:33  -115.126412c -5.41  -3.58
iter:  12 09:21:19  -115.125907c -5.70  -3.82
iter:  13 09:22:02  -115.126766c -6.18  -3.89
iter:  14 09:22:44  -115.125893c -6.36  -3.88
iter:  15 09:23:51  -115.125877c -6.19  -4.00
iter:  16 09:24:48  -115.125943c -6.62  -4.22c
iter:  17 09:25:32  -115.125874c -6.74  -4.31c
iter:  18 09:26:19  -115.125821c -6.99  -4.35c
iter:  19 09:27:06  -115.125711c -7.18  -4.49c
iter:  20 09:28:00  -115.125722c -7.62c -4.85c

Converged after 20 iterations.

Dipole moment: (-7.007579, 1.087659, -0.022479) |e|*Ang

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

Kinetic:       -192.962199
Potential:      +23.015439
External:        +0.000000
XC:             +58.900185
Entropy (-ST):   -2.235576
Local:           -2.961359
--------------------------
Free energy:   -116.243510
Extrapolated:  -115.125722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50602    1.39781
  0   299     -0.46106    1.19376
  0   300     -0.43249    1.05336
  0   301     -0.41854    0.98367

  1   298     -0.45403    1.15971
  1   299     -0.44933    1.13674
  1   300     -0.42471    1.01451
  1   301     -0.38973    0.84098


Fermi level: -0.42181

No gap

Forces in eV/Ang:
  0 Pd   -0.00538   -0.00679   -0.00323
  1 Au   -0.01013   -0.00835   -0.06752
  2 Au   -0.00083   -0.01634   -0.07375
  3 Pd    0.00167    0.01656   -0.01020
  4 Au    0.00394   -0.01156    0.00607
  5 Pd   -0.01620   -0.01228    0.00152
  6 Pd   -0.00676   -0.00895   -0.03913
  7 Pd   -0.00290   -0.03671   -0.00586
  8 Pd   -0.00004    0.00846    0.02788
  9 Pd   -0.00171   -0.00596    0.02433
 10 Pd   -0.00221   -0.00271   -0.02082
 11 Pd    0.00286    0.00371   -0.00316
 12 Pd   -0.00224    0.00576    0.01501
 13 Pd    0.00408   -0.00169    0.00145
 14 Pd    0.00194    0.00140   -0.00420
 15 Pd   -0.00315    0.01040   -0.01788
 16 Pd   -0.00692    0.02847    0.03266
 17 Pd   -0.00828    0.02688   -0.00716
 18 Pd   -0.00234   -0.00651    0.04943
 19 Au    0.00272    0.01234    0.07802
 20 Pd    0.01490   -0.01638    0.00113
 21 Pd   -0.00815   -0.00554    0.00905
 22 Pd   -0.00143   -0.01375   -0.05265
 23 Au   -0.00261    0.01200   -0.05743
 24 Au   -0.00218   -0.01233   -0.00348
 25 Pd    0.01217   -0.01555   -0.02538
 26 Pd    0.00670   -0.01718   -0.03933
 27 Pd    0.00533   -0.03170   -0.00928
 28 Pd    0.00016    0.00526    0.03546
 29 Pd    0.00327   -0.00097    0.00737
 30 Pd    0.01203    0.01305   -0.01314
 31 Pd   -0.00283    0.00857    0.01524
 32 Pd    0.01111   -0.00184    0.02338
 33 Au   -0.00977   -0.00465   -0.02960
 34 Pd    0.00389    0.01522   -0.01695
 35 Pd    0.00378    0.01257    0.00681
 36 Pd    0.00336    0.03082    0.04891
 37 Pd    0.01011    0.02265   -0.00046
 38 Pd    0.00209   -0.00251    0.06010
 39 Au   -0.00128    0.00621    0.06713

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.006160   -0.046732    9.964770    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.023324    2.008777    9.843960    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.012858    2.017191   11.960657    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.001662   -0.007635   11.971327    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.004479   -0.013647   14.043742    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004243    2.043051   14.030905    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991688    2.017602   16.025327    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997408   -0.000932   16.057832    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991200    0.038360   18.003844    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995482    2.014189   17.983900    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.005838    4.055799    9.969659    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995658    6.007437   10.023100    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.008344    6.003978   11.997028    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005811    4.018299   11.992812    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000866    4.023592   14.045874    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996732    5.979745   14.028762    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990233    6.003941   16.059052    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995181    4.013039   16.035055    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.994125    3.974039   18.000208    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.996838    6.012077   18.122186    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.982844   -0.030359    9.975888    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.952459    2.014872    9.960950    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.976410    2.014620   11.977124    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.972804   -0.011868   11.960510    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.982468   -0.001672   14.031173    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.975636    2.034710   14.058015    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.996187    2.016406   16.030623    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.979644   -0.003098   16.058082    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.996625    0.037827   18.009220    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.981569    2.015483   17.979579    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.984163    4.038853    9.984766    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.979828    6.005845    9.961127    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.978657    6.006289   11.995090    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.969402    4.022284   11.987569    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985430    4.012004   14.033088    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.979096    5.986321   14.045805    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997358    6.004156   16.047635    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.981001    4.015066   16.039986    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.993443    3.975354   18.003232    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.980441    6.011552   18.114748    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 09:29:10  -115.644146  -2.60
iter:   2 09:29:49  -115.933673  -2.58  -2.32
iter:   3 09:30:23  -116.216349  -2.86  -2.30
iter:   4 09:30:57  -115.147435  -3.48  -2.21
iter:   5 09:31:28  -115.140834  -4.44  -3.07
iter:   6 09:31:59  -115.136515c -4.55  -3.18
iter:   7 09:32:34  -115.134597c -4.81  -3.37
iter:   8 09:33:09  -115.134584c -5.44  -3.55
iter:   9 09:33:44  -115.134461c -5.70  -3.62
iter:  10 09:34:19  -115.135180c -5.70  -3.55
iter:  11 09:34:54  -115.134332c -5.79  -3.74
iter:  12 09:35:38  -115.134328c -6.32  -3.97
iter:  13 09:36:24  -115.134235c -6.29  -4.13c
iter:  14 09:37:11  -115.134107c -6.49  -4.30c
iter:  15 09:37:58  -115.134149c -6.79  -4.43c
iter:  16 09:38:43  -115.133997c -7.31  -4.44c
iter:  17 09:39:29  -115.134027c -7.60c -4.62c

Converged after 17 iterations.

Dipole moment: (-7.095865, 1.703538, -0.023033) |e|*Ang

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

Kinetic:       -196.708130
Potential:      +26.126192
External:        +0.000000
XC:             +59.537691
Entropy (-ST):   -2.233918
Local:           -2.972822
--------------------------
Free energy:   -116.250985
Extrapolated:  -115.134027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50964    1.39448
  0   299     -0.46510    1.19201
  0   300     -0.43746    1.05615
  0   301     -0.42419    0.98987

  1   298     -0.45922    1.16355
  1   299     -0.45329    1.13453
  1   300     -0.42600    0.99891
  1   301     -0.39671    0.85353


Fermi level: -0.42622

No gap

Forces in eV/Ang:
  0 Pd   -0.01248   -0.00206   -0.00406
  1 Au   -0.00779   -0.00762    0.01030
  2 Au    0.00283    0.01429   -0.02868
  3 Pd    0.01176   -0.01245   -0.00658
  4 Au    0.00559   -0.01609   -0.00664
  5 Pd   -0.00028   -0.01319   -0.01222
  6 Pd   -0.00553   -0.00030    0.01130
  7 Pd   -0.00624   -0.00527   -0.01118
  8 Pd   -0.00508    0.00808    0.03797
  9 Pd   -0.00282   -0.01412    0.00915
 10 Pd   -0.01275   -0.01154   -0.00017
 11 Pd    0.00142    0.01200    0.01087
 12 Pd    0.00401   -0.00515   -0.01075
 13 Pd   -0.00261    0.00785    0.00218
 14 Pd   -0.00545    0.00547   -0.02442
 15 Pd   -0.00813    0.01458   -0.02876
 16 Pd   -0.00096    0.01074   -0.00757
 17 Pd    0.00233    0.00285   -0.00883
 18 Pd   -0.00281   -0.00066    0.04423
 19 Au   -0.00461    0.01106    0.02669
 20 Pd    0.01486   -0.00660    0.01058
 21 Pd    0.00182   -0.00813   -0.00655
 22 Pd   -0.00589   -0.00263   -0.02349
 23 Au   -0.01412   -0.00797   -0.03220
 24 Au   -0.00188    0.00097   -0.01974
 25 Pd   -0.00419   -0.00169   -0.03282
 26 Pd    0.00644    0.00667   -0.01014
 27 Pd    0.00574    0.00458   -0.00249
 28 Pd    0.00653    0.00855    0.04109
 29 Pd    0.00336   -0.01531    0.00425
 30 Pd    0.01122   -0.00013    0.00168
 31 Pd    0.00287    0.01295    0.03677
 32 Pd    0.00230    0.00025   -0.00072
 33 Au    0.00245    0.00146   -0.00594
 34 Pd    0.00774    0.00045   -0.01163
 35 Pd    0.01006   -0.00004   -0.01649
 36 Pd    0.00187    0.00541    0.01110
 37 Pd   -0.00094   -0.00672   -0.01875
 38 Pd    0.00391   -0.00421    0.04257
 39 Au    0.00337    0.01189    0.02439

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.378    18.378   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.484    77.484   1.6% ||
Hamiltonian:                                14.171     0.087   0.0% |
 Atomic:                                     4.518     3.803   0.1% |
  XC Correction:                             0.715     0.715   0.0% |
 Calculate atomic Hamiltonians:              6.119     6.119   0.1% |
 Communicate:                                0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 3.388     3.388   0.1% |
LCAO initialization:                        71.817     0.194   0.0% |
 LCAO eigensolver:                           4.444     0.002   0.0% |
  Calculate projections:                     0.026     0.026   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.271     0.271   0.0% |
  Orbital Layouts:                           0.268     0.268   0.0% |
  Potential matrix:                          3.808     3.808   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              66.126    66.126   1.3% ||
 Set positions (LCAO WFS):                   1.053     0.455   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.446     0.446   0.0% |
  ST tci:                                    0.118     0.118   0.0% |
  mktci:                                     0.034     0.034   0.0% |
PWDescriptor:                                0.747     0.747   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                4721.405   215.136   4.4% |-|
 Davidson:                                3897.239   711.325  14.4% |-----|
  Apply H:                                 417.426   407.913   8.3% |--|
   HMM T:                                    9.513     9.513   0.2% |
  Subspace diag:                           694.960     0.034   0.0% |
   calc_h_matrix:                          525.934   111.757   2.3% ||
    Apply H:                               414.177   403.384   8.2% |--|
     HMM T:                                 10.794    10.794   0.2% |
   diagonalize:                             13.646    13.646   0.3% |
   rotate_psi:                             155.347   155.347   3.1% ||
  calc. matrices:                         1474.130   650.283  13.2% |----|
   Apply H:                                823.847   804.954  16.3% |------|
    HMM T:                                  18.893    18.893   0.4% |
  diagonalize:                             329.588   329.588   6.7% |--|
  rotate_psi:                              269.810   269.810   5.5% |-|
 Density:                                  384.917     0.006   0.0% |
  Atomic density matrices:                   1.640     1.640   0.0% |
  Mix:                                     148.557   148.557   3.0% ||
  Multipole moments:                         0.076     0.076   0.0% |
  Pseudo density:                          234.639   234.634   4.8% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              208.433     1.400   0.0% |
  Atomic:                                   32.856    17.631   0.4% |
   XC Correction:                           15.225    15.225   0.3% |
  Calculate atomic Hamiltonians:           112.047   112.047   2.3% ||
  Communicate:                               0.067     0.067   0.0% |
  Poisson:                                   0.968     0.968   0.0% |
  XC 3D grid:                               61.095    61.095   1.2% |
 Orthonormalize:                            15.678     0.003   0.0% |
  calc_s_matrix:                             2.311     2.311   0.0% |
  inverse-cholesky:                          0.791     0.791   0.0% |
  projections:                               9.208     9.208   0.2% |
  rotate_psi_s:                              3.366     3.366   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.932    30.932   0.6% |
-------------------------------------------------------------------
Total:                                              4934.965 100.0%

Memory usage: 1011.22 MiB
Date: Mon Mar 27 09:39:45 2023
